#METABOLOMICS WORKBENCH BryanCalico_20240812_101546 DATATRACK_ID:5094 STUDY_ID:ST003405 ANALYSIS_ID:AN005588 PROJECT_ID:PR002104 VERSION 1 CREATED_ON August 13, 2024, 1:57 pm #PROJECT PR:PROJECT_TITLE Specific activation of the integrated stress response uncovers regulation of PR:PROJECT_TITLE central carbon metabolism and lipid droplet biogenesis PR:PROJECT_SUMMARY The integrated stress response (ISR) enables cells to cope with a variety of PR:PROJECT_SUMMARY insults, but its specific contribution to downstream cellular outputs remains PR:PROJECT_SUMMARY unclear. Using a synthetic tool, we selectively activate the ISR without PR:PROJECT_SUMMARY co-activation of parallel pathways and define the resulting cellular state with PR:PROJECT_SUMMARY multi-omics profiling. We identify time- and dose-dependent gene expression PR:PROJECT_SUMMARY modules, with ATF4 driving only a small but sensitive subgroup that includes PR:PROJECT_SUMMARY amino acid metabolic enzymes. This ATF4 response affects cellular bioenergetics, PR:PROJECT_SUMMARY rerouting carbon utilization towards amino acid production and away from the PR:PROJECT_SUMMARY tricarboxylic acid cycle and fatty acid synthesis. We also find an PR:PROJECT_SUMMARY ATF4-independent reorganization of the lipidome that promotes DGAT-dependent PR:PROJECT_SUMMARY triglyceride synthesis and accumulation of lipid droplets. While DGAT1 is the PR:PROJECT_SUMMARY main driver of lipid droplet biogenesis, DGAT2 plays an essential role in PR:PROJECT_SUMMARY buffering stress and maintaining cell survival. Together, we demonstrate the PR:PROJECT_SUMMARY sufficiency of the ISR in promoting a previously unappreciated metabolic state. PR:INSTITUTE Calico Life Sciences PR:LAST_NAME King PR:FIRST_NAME Bryan PR:ADDRESS 1130 Veterans Blvd, South San Francisco, California, 94080, USA PR:EMAIL bryan@calicolabs.com PR:PHONE (650) 754-6200 #STUDY ST:STUDY_TITLE Specific activation of the integrated stress response uncovers regulation of ST:STUDY_TITLE central carbon metabolism and lipid droplet biogenesis ST:STUDY_SUMMARY The integrated stress response (ISR) enables cells to cope with a variety of ST:STUDY_SUMMARY insults, but its specific contribution to downstream cellular outputs remains ST:STUDY_SUMMARY unclear. Using a synthetic tool, we selectively activate the ISR without ST:STUDY_SUMMARY co-activation of parallel pathways and define the resulting cellular state with ST:STUDY_SUMMARY multi-omics profiling. We identify time- and dose-dependent gene expression ST:STUDY_SUMMARY modules, with ATF4 driving only a small but sensitive subgroup that includes ST:STUDY_SUMMARY amino acid metabolic enzymes. This ATF4 response affects cellular bioenergetics, ST:STUDY_SUMMARY rerouting carbon utilization towards amino acid production and away from the ST:STUDY_SUMMARY tricarboxylic acid cycle and fatty acid synthesis. We also find an ST:STUDY_SUMMARY ATF4-independent reorganization of the lipidome that promotes DGAT-dependent ST:STUDY_SUMMARY triglyceride synthesis and accumulation of lipid droplets. While DGAT1 is the ST:STUDY_SUMMARY main driver of lipid droplet biogenesis, DGAT2 plays an essential role in ST:STUDY_SUMMARY buffering stress and maintaining cell survival. Together, we demonstrate the ST:STUDY_SUMMARY sufficiency of the ISR in promoting a previously unappreciated metabolic state. ST:INSTITUTE Calico Life Sciences ST:LAST_NAME Bryan ST:FIRST_NAME King ST:ADDRESS 1170 Veterans Blvd, South San Francisco, CA 94080 ST:EMAIL bryan@calicolabs.com ST:PHONE (650) 754-6200 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - WT_0h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-07_WT_0h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-07_WT_0h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_0h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-38_WT_0h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-38_WT_0h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_0h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-61_WT_0h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-61_WT_0h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_0h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-16_KO_0h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-16_KO_0h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_0h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-42_KO_0h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-42_KO_0h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_0h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-62_KO_0h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-62_KO_0h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - WT_30m_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-20_WT_30m_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-20_WT_30m_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_30m_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-45_WT_30m_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-45_WT_30m_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_30m_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-64_WT_30m_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-64_WT_30m_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_30m_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-14_KO_30m_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-14_KO_30m_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_30m_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-31_KO_30m_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-31_KO_30m_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_30m_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-57_KO_30m_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-57_KO_30m_supp_3.mzML SUBJECT_SAMPLE_FACTORS - WT_4h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-18_WT_4h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-18_WT_4h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_4h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-40_WT_4h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-40_WT_4h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_4h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-48_WT_4h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-48_WT_4h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_4h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-09_KO_4h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-09_KO_4h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_4h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-43_KO_4h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-43_KO_4h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_4h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-49_KO_4h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-49_KO_4h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - WT_8h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-12_WT_8h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-12_WT_8h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_8h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-27_WT_8h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-27_WT_8h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_8h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-58_WT_8h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-58_WT_8h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_8h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-22_KO_8h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-22_KO_8h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_8h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-29_KO_8h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-29_KO_8h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_8h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-50_KO_8h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-50_KO_8h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - WT_24h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-15_WT_24h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-15_WT_24h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_24h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-39_WT_24h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-39_WT_24h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_24h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-66_WT_24h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-66_WT_24h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_24h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-06_KO_24h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-06_KO_24h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_24h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-36_KO_24h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-36_KO_24h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_24h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-56_KO_24h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-56_KO_24h_supp_3.mzML #COLLECTION CO:COLLECTION_SUMMARY Cells were washed with room temperature PBS followed by quenching in 80% CO:COLLECTION_SUMMARY methanol containing internal standards (D4-L-tyrosine, 15N4-L-arginine and CO:COLLECTION_SUMMARY D5-benzoic acid; Sigma-Aldrich) maintained at -20C. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells were treated with 0.05 nM AP20187 spiked into media at indicated timepoint TR:TREATMENT_SUMMARY to activate dimerizable PERK prior to harvest. For 0h timepoint, cells were TR:TREATMENT_SUMMARY treated with vehicle (ethanol). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were scraped, transferred to microcentrifuge tubes, then centrifuged at SP:SAMPLEPREP_SUMMARY 16,000 x g at 4℃ for 15 min. Supernatants were dried down under nitrogen at SP:SAMPLEPREP_SUMMARY 4℃. Dried extracts were resuspended at 5x concentration in 40% methanol/40% SP:SAMPLEPREP_SUMMARY acetonitrile/20% water containing additional standards (D5-L-phenylalanine, SP:SAMPLEPREP_SUMMARY D4-L-lysine and D5-succinate; Sigma-Aldrich). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% Water; 20 mM ammonium carbonate (pH 9.2) CH:SOLVENT_B 95% Acetonitrile/5% Solvent A CH:FLOW_GRADIENT t = −6, 84.2% B; t = 0, 84.2% B; t = 2.5, 76.8% B; t = 5, 68.4% B, t = 7.5, CH:FLOW_GRADIENT 60% B; t = 10, 52.6% B; t = 15, 36.8% B; t = 20; 21% B; t = 22, 15.8% B; t = CH:FLOW_GRADIENT 22.5, 84.2% B; t = 24; 84.2% B. CH:FLOW_RATE 150 μL/min CH:COLUMN_TEMPERATURE 37℃ #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Data was acquired using data-dependent acquisition (DDA) mode with the following MS:MS_COMMENTS parameters: resolution = 70,000, AGC target = 3.00 × 10 maximum IT (ms) = 100, MS:MS_COMMENTS scan range = 70–1050. The MS2 parameters were as follows: resolution = 17,500, MS:MS_COMMENTS AGC target = 1.00 × 105, maximum IT (ms) = 50, loop count = 6, isolation window MS:MS_COMMENTS (m/z) = 1, (N)CE = 20, 40, 80; underfill ratio = 1.00%, Apex trigger(s) = MS:MS_COMMENTS 3–10, dynamic exclusion(s) = 25. (N)CE = 20, 50, 100. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS log2 peak area top MS_METABOLITE_DATA_START Samples WT_0h_supp_1 WT_0h_supp_2 WT_0h_supp_3 KO_0h_supp_1 KO_0h_supp_2 KO_0h_supp_3 WT_30m_supp_1 WT_30m_supp_2 WT_30m_supp_3 KO_30m_supp_1 KO_30m_supp_2 KO_30m_supp_3 WT_4h_supp_1 WT_4h_supp_2 WT_4h_supp_3 KO_4h_supp_1 KO_4h_supp_2 KO_4h_supp_3 WT_8h_supp_1 WT_8h_supp_2 WT_8h_supp_3 KO_8h_supp_1 KO_8h_supp_2 KO_8h_supp_3 WT_24h_supp_1 WT_24h_supp_2 WT_24h_supp_3 KO_24h_supp_1 KO_24h_supp_2 KO_24h_supp_3 Factors Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 Butanal 18.39468079 18.62703653 18.05369492 18.50976377 18.43595188 19.8995781 18.43282159 18.62323282 18.42086705 18.63838874 18.54044498 18.70063264 18.49249001 18.58869988 18.49795255 18.5335012 18.53441605 18.46500072 18.39950259 18.37121391 18.44875518 18.19273257 19.31774064 18.4426726 18.25628832 18.65727309 18.66145595 18.71074223 18.75067172 18.76015496 Glycine 23.76614661 23.65398967 23.64460446 23.21343192 23.19256538 24.30023482 23.54162828 23.63908088 23.58738622 23.12022269 23.1006856 23.14158518 23.77098412 23.7983828 23.75089504 23.20454592 23.17403861 23.23894507 23.87750957 23.7536436 23.79255569 23.00115973 24.03164888 23.04686205 23.62690411 23.55563073 23.50501048 22.76236937 22.63704846 22.71030481 Alanine 24.75323399 24.71301809 24.7117262 24.30676916 24.17076449 24.9394838 24.72466445 24.74211933 24.77137612 24.34543949 24.28214955 24.34958698 25.00711917 24.97611491 25.03910379 24.44361792 24.39823575 24.45220491 25.10748321 25.03421578 25.11150759 24.25786415 24.9490886 24.32129768 24.98176663 24.95402969 24.97012907 24.0990837 23.93812764 24.06908455 Choline 24.28864462 24.29309552 24.21121651 24.56495886 24.37915901 24.56851133 24.70590117 24.70438621 24.64169976 24.74938366 24.65876183 24.64699238 25.02733251 24.7060144 24.85778523 24.9365586 24.6769152 24.90001557 25.28094998 25.04817836 25.2138162 25.36597796 25.59865376 25.31399498 25.34343772 25.05837181 25.21272925 25.62188866 25.29733262 25.49909017 Hypotaurine 21.46906183 21.45716943 21.3706894 21.35501941 21.27920872 22.23170753 21.49359321 21.58247819 21.36992064 21.32804375 21.35953899 21.27089184 21.3671961 21.32670775 21.34129254 21.19321085 21.32891839 21.26004446 21.38767251 21.19788753 21.24898451 21.13748104 21.94143516 21.1963704 20.64582321 20.59242886 20.5377413 21.11340342 21.01732429 20.89144952 Serine 23.4098147 23.31076295 23.23503591 23.15350271 23.13114968 24.22578891 23.39796155 23.48956907 23.45965762 23.31028229 23.21776723 23.31296146 23.84587706 23.79802666 23.80778796 23.40742999 23.39145535 23.44322395 23.97390849 23.84251004 23.89685593 23.24493633 24.2376342 23.27284033 23.8965194 23.76664001 23.79676932 23.29747761 23.0719888 23.21943975 Creatinine 24.11895944 24.02978312 23.99048583 23.99084631 23.89825365 24.74675981 24.22588171 24.30360407 24.18458967 24.10663881 24.03470679 23.97622707 24.40662543 24.13136292 24.08700064 24.0791234 24.04618346 23.99968653 24.1983725 24.12576139 24.07303063 23.85510182 24.7367859 23.84265304 24.06970494 23.94285944 23.83909064 23.74617344 23.71427518 23.71853967 Proline 28.67514816 28.60016825 28.57673805 28.35842115 28.28188236 28.9882042 28.6882533 28.66975694 28.59818656 28.44236254 28.38087308 28.40026318 28.77863654 28.786623 28.73370542 28.50007221 28.5029732 28.54533771 28.82042392 28.73827382 28.77471137 28.37347096 29.02345945 28.38123809 28.56823785 28.47796227 28.48182616 28.36600612 28.18886212 28.18422053 Threonine 25.85965051 25.70971458 25.68583398 25.55907491 25.48033229 26.01990406 25.93443659 26.00009321 25.88717496 25.67550754 25.61735895 25.62226814 26.2889915 26.1153112 26.14272612 25.7807464 25.64858898 25.70904089 26.38931952 26.19819082 26.21012151 25.54419861 26.06430629 25.58863836 26.17533497 26.08164515 26.031209 25.44638568 25.26515746 25.3553031 Picolinic acid 16.1779683 15.94540517 16.356692 16.05068682 15.86503423 15.57925228 15.83449063 15.85999698 15.49321963 15.54285346 15.63911412 15.92974385 16.04923835 15.90379177 16.00574892 15.65988323 15.8224268 15.73893462 16.13359238 16.15772208 15.66233752 15.88144849 15.80036505 16.00423847 15.82181368 15.7103437 15.83744729 15.90023435 15.73217105 15.98963816 Taurine 24.38615931 24.47525746 24.48226968 24.40649776 24.44939402 24.88305743 24.52541817 24.5702679 24.5081779 24.46382879 24.45165283 24.3461892 24.2863932 24.35844087 24.34261714 24.26463173 24.39369472 24.37122947 24.15060246 24.19279141 24.14540543 24.19019709 24.71792906 24.21060283 23.41004149 23.42595499 23.34374078 23.98564419 23.914449 23.86594466 Itaconic acid 18.31330918 18.41886569 18.44093366 18.16594634 18.2111562 19.13640745 18.1402784 18.07410029 18.25489425 18.25502439 17.90610733 18.24588327 18.5129156 18.22396147 18.23927424 18.05835761 17.96117791 18.27811464 18.36401225 18.15060773 18.31160129 18.11522023 18.62368472 18.11118567 18.03862181 18.42345026 18.21086379 18.22746979 18.30755882 18.08453074 Pyroglutamate 22.14880797 21.99535838 21.93007632 22.16190518 21.85260675 22.24181372 22.30731993 22.26813704 22.24617911 22.09815693 22.03131267 21.99880965 22.37424897 22.05338154 21.97844609 22.11137386 21.86374835 21.88146987 22.04866796 21.97858653 22.07467786 21.71791097 22.4002349 21.7690532 22.01323679 21.79541506 21.69259965 21.68082221 21.69714437 21.62342909 Asparagine 22.26783239 22.25273689 22.19570727 21.48522397 21.38385548 22.54551258 22.31045025 22.34963314 22.30055491 21.61971703 21.58034415 21.63387249 22.83362439 22.75953013 22.69466565 21.88151309 21.92647363 21.90358906 22.87094797 22.81654943 22.85005213 21.73293544 22.72382955 21.73745202 22.97830233 22.92604049 22.86143161 21.74059275 21.71188738 21.78402212 N-acetylputrescine 20.8568024 20.73656792 20.59529562 20.83682829 20.73447365 21.7979139 20.78140164 20.87306941 20.71397011 20.71168346 20.62413068 20.47923012 20.9001011 20.73099081 20.64401897 20.52623809 20.60339849 20.58897489 21.39570095 21.12094594 21.12678323 20.37940574 21.54215537 20.26670034 21.2553479 21.13885892 20.94862879 20.26278492 20.09844289 20.10913178 Aspartic acid 24.2325575 24.17026541 24.18252105 24.82357133 24.76420262 26.06329221 24.29675185 24.34939125 24.31456789 24.87410194 24.91222018 24.90789517 24.61886267 24.7158443 24.63948424 25.06475312 25.04326814 25.10344726 24.59675848 24.46401558 24.56379153 24.91499993 25.99285676 25.01841754 24.1939237 24.19157224 24.08865126 24.87919461 24.82574141 24.83210996 Ornithine 19.1162897 18.94664548 18.95558065 19.03712111 18.89526361 20.74268577 19.19655125 19.11021836 19.24414735 19.13716299 19.1103694 19.00702436 19.67556299 19.23764922 19.3005302 19.36548398 19.14221849 19.14008224 19.42617465 19.42547819 19.23846349 18.95951313 20.55586696 18.93995802 19.42250433 19.16609319 19.03843477 19.07455619 18.76671522 18.90351855 Creatine 29.60232882 29.64512506 29.53357973 29.55640221 29.49853188 30.06545887 29.49842463 29.60387 29.51043617 29.50892911 29.43062916 29.43881406 29.49865604 29.55990509 29.49136149 29.46774633 29.47754101 29.44899835 29.56185323 29.49801442 29.51107278 29.40416226 29.79930139 29.41952164 29.38801269 29.35124013 29.39374983 29.5214345 29.45693728 29.31649105 Adenine 18.47310026 18.63517076 18.74020332 18.24710509 18.5214091 18.70900333 18.22220072 18.63144442 18.65735542 18.13082614 18.17590782 18.55860475 18.60733178 18.66363899 18.81164094 18.21804775 18.6618406 18.60681002 18.39439165 18.49886819 18.85580483 18.20024354 18.656149 18.62711982 18.52319186 18.70632833 18.66402762 18.34668537 18.28487139 18.55314213 Phosphoethanolamine 17.74513605 17.37352579 17.24145894 18.3143267 17.7386777 19.81993075 17.92476974 18.04727438 18.44895678 18.63764464 18.70924676 19.19225247 18.61097491 17.98229758 18.2731213 19.13018954 18.78976526 18.93757129 19.06113037 18.36217112 18.85914299 19.74396709 20.95844448 19.68052403 20.22472243 20.06588842 20.12680607 21.29060318 21.22000259 21.19061051 4-Guanidinobutanoic acid 18.60243938 18.85490233 18.72092808 19.02009437 18.8277787 19.07624622 18.53769889 18.60777097 18.6698151 18.79209095 18.64379763 18.80463572 18.78608583 18.68128893 18.7361714 18.7197741 18.68699415 18.87556817 18.70476096 18.54757931 18.73839661 18.63964045 19.11345047 18.61178894 18.25078025 18.19755927 18.18698198 18.79481355 18.36579499 18.52569428 Lysine 22.78158874 22.61516791 22.57765644 22.55483613 22.4088537 24.25516677 22.99381646 22.98132339 22.94206629 22.79398386 22.67000774 22.62394711 23.43653313 22.87644978 22.90389067 22.89192977 22.68388043 22.66259395 23.06345433 22.90851027 22.8621481 22.49054917 24.15284695 22.44977636 23.09592493 22.87938684 22.77572038 22.46839596 22.35280197 22.5362905 Methionine 24.95132421 24.81065527 24.83737645 24.61256809 24.57210864 25.50754436 24.93241924 24.95077168 24.92908464 24.68574598 24.5729309 24.61661514 25.34574714 25.0754612 25.11537614 24.78732022 24.71547902 24.69812419 25.33086806 25.14626707 25.19724669 24.59294776 25.47976485 24.59726422 25.29385736 25.07392204 25.03286162 24.55934383 24.47292927 24.52118682 Glutamine 27.44562618 27.35844798 27.34741091 27.41927151 27.42686092 28.03035546 27.5528153 27.54171204 27.53856704 27.60088022 27.56843177 27.58643427 27.85013141 27.72644405 27.73165412 27.68245533 27.56740223 27.57761034 27.99800147 27.83488638 27.89148299 27.56971182 28.05293896 27.51998159 27.90681822 27.77095419 27.79490871 27.52358337 27.45161724 27.49252913 3-Sulfinoalanine 17.77897144 17.67251566 17.53587716 17.9859886 18.16528012 19.08861212 17.95114764 18.00568588 17.76959222 18.32757622 18.2788701 18.13227395 18.27382206 18.23058531 18.11616673 18.18351802 18.46488734 18.39721973 18.46663152 18.41912914 18.45333859 18.39975239 19.15880967 18.58908739 17.61458315 17.56041995 17.55195369 18.00073384 17.31029922 17.92750672 Glutamate 27.84393648 27.87580259 27.82883407 27.7669964 27.72058694 28.43554196 27.64977367 27.72287599 27.69308831 27.60390825 27.58956703 27.61823134 27.76370029 27.79877712 27.78291425 27.72948881 27.76429973 27.78130438 27.72972892 27.65681631 27.73876056 27.60339736 28.22291383 27.62474404 27.60424633 27.57935876 27.56997552 27.66232285 27.59967056 27.56485736 Allantoin 16.14613606 15.99295035 16.13262398 15.97607041 15.99850547 17.11735505 16.27036163 16.19580727 16.57276556 16.10294499 16.07352102 16.16566317 16.1873921 16.17096585 16.22588009 16.69344091 15.8193305 15.9825561 16.0891983 16.05423118 16.1898039 15.93801516 16.77375003 15.79504322 15.5502415 16.12727821 15.70651362 15.98313252 15.81470792 15.64390495 Histidine 22.58718327 22.40794974 22.51350834 22.18366688 22.17590051 23.38402576 22.63457212 22.78595956 22.75995755 22.26126009 22.30973612 22.31354778 23.07582186 22.68665344 22.81834237 22.46303887 22.4051164 22.4140813 23.08945695 22.89300178 23.06830086 22.09082444 23.19383093 22.2308676 23.06176868 22.92992865 23.05385365 22.14534712 22.04950676 22.17768794 Indoleacetaldehyde 15.80154743 15.73490887 15.45128256 15.89882582 15.96109036 17.64092836 15.89965462 16.0160069 16.04685673 15.88032984 16.14285307 16.15161073 16.32083015 15.95049618 15.72269457 16.34760204 15.89568769 15.81667901 15.85789075 15.95290091 15.74873306 15.79388258 17.21787829 15.85849054 15.94661746 15.40927141 15.52522113 15.51842517 15.75618054 16.00774317 N6-methyllysine 18.54416346 18.1801919 18.10924196 18.18248483 17.95457964 19.59270065 18.43356405 18.1952953 18.24954939 18.12421347 17.96759391 18.00754421 18.52285746 18.18236768 18.12200407 18.21468597 18.14316068 17.95407203 18.53019258 18.39050434 18.11457876 18.02439572 19.55219286 17.92447555 18.57695309 18.35597797 17.99458435 18.52788179 17.93186934 18.07338504 3-Hydroxymethylglutarate 17.89452536 17.5649334 17.62520662 17.87631459 17.19086305 18.99871274 17.80851107 17.85029902 17.9264682 17.91832862 17.45467619 17.54984447 18.06168564 17.45640819 17.72677061 17.80705653 17.70651077 17.54594767 18.09291695 17.87907698 17.8245015 17.64691759 18.8512188 17.51400185 17.83714292 17.17337993 17.61274647 17.82213511 17.15779424 17.30984671 Carnitine 25.87408458 25.87447459 25.82333488 25.92635391 25.88952067 27.03204102 26.09350574 26.17054691 26.11880677 26.12297993 26.01909251 25.99800844 26.18211228 26.21195586 26.07072156 26.09139664 26.1799311 26.18896003 26.15922463 26.14962108 26.11185124 26.04495786 27.05654991 26.06525325 25.99288882 25.8705633 25.81445583 26.12349422 25.95553826 25.93049652 N-methylglutamic acid 24.36058738 24.23189206 24.2514658 24.23499616 24.01603564 24.93451119 24.16341382 24.26381119 24.16091977 23.96406363 23.90741296 23.82923235 24.39721934 24.37783631 24.32367095 24.08169619 24.14649472 24.11847554 24.36696127 24.31125399 24.27312685 23.90725891 24.82552065 23.91180624 23.90837246 23.86551316 23.74092199 23.7079497 23.66145672 23.52942615 Methionine sulfoxide 22.01015689 21.91874461 21.98295677 21.93381193 21.79310833 22.67148492 22.00905547 22.03699472 22.05636583 21.92252924 21.78310695 21.85078307 22.44178921 22.09755332 22.09901305 22.03684921 21.84360473 21.86773865 22.32624472 22.29723157 22.35393978 21.80957739 22.47187996 21.85729205 22.22179139 21.99746628 22.01412078 21.77840685 21.52574433 21.65594162 Pyridoxal 18.90683327 19.04858914 19.13712295 18.68541952 18.90231521 20.50689542 19.00579962 19.18030862 19.11818243 18.74589206 18.76950727 18.89426093 19.06434971 18.95128231 19.20105555 18.79998757 18.80774316 18.94175008 18.90193293 18.92034559 19.03363237 18.74068529 20.17531137 18.95919409 18.78736775 18.80437557 18.81571837 18.56846332 18.51254276 18.81656447 Phosphoenolpyruvate 15.09517598 15.25024333 15.16228237 15.05968806 15.49667437 17.38586135 14.95575419 14.98753535 14.93740696 15.06230756 15.26854985 15.30321552 15.00439674 14.62244645 14.45617742 14.96633012 14.93944964 14.98223499 14.93203836 14.60703214 14.68775669 15.14726006 16.76893754 15.07902849 14.39702501 14.16316318 14.19600606 14.85791989 14.77699389 14.75474441 Phenylalanine 26.41889541 26.32481548 26.32944147 26.10554458 26.03826127 26.85774566 26.47147565 26.50454989 26.42950482 26.22471993 26.08360933 26.14537635 26.79816157 26.62037467 26.60901367 26.27713058 26.18217731 26.21997542 26.83203615 26.7008922 26.68542605 26.06242846 26.88649972 26.05625204 26.73595839 26.584233 26.55328277 25.99791346 25.91053514 25.95123455 Pyridoxine 24.81645373 24.8621833 24.71783747 24.75023306 24.73527391 24.92578115 25.01993833 25.04917452 24.93188602 24.90156933 24.8372053 24.81011099 25.24494867 24.82807294 24.8858587 24.87116189 24.75263371 24.70460119 24.96021366 24.86693185 24.7691627 24.64973717 25.08305141 24.60629134 24.75329144 24.5818597 24.44431339 24.46923005 24.46774621 24.47364494 Dihydroxyacetone phosphate 17.00936974 16.96186924 16.78823691 16.71357331 16.60366607 18.28865729 16.91140735 16.76925765 16.8864546 17.02346639 17.0040464 16.81202949 17.33178486 17.30986336 17.11035857 17.06287703 17.29390169 17.19353935 17.24114205 17.30236407 17.18751383 17.1407187 18.27814641 16.7407492 17.81613523 17.39265165 17.33478829 17.3276912 17.01268097 16.89930593 1-Methylhistidine 20.94446972 20.75337183 20.79262351 20.53349134 20.47586303 21.6169867 20.90453788 20.94483473 20.86765505 20.57934207 20.53318724 20.64858349 21.27322306 21.07919634 21.0271332 20.67316855 20.57969435 20.5829675 21.26763611 21.03231062 21.01399305 20.42126563 21.5245997 20.38460974 21.10726322 20.85581585 20.77898588 20.40285294 20.33468383 20.16873669 Glycerol 3-phosphate 18.06913128 18.05620854 17.98932035 17.70512263 17.74297681 18.87060478 18.16152173 18.29963607 18.31569521 17.9220351 17.87416931 17.89561892 18.72055145 18.82353547 18.65071915 18.14968185 18.29749244 18.1691043 18.81254819 18.75899364 18.79911687 18.16640891 19.36451288 18.2050679 19.09346383 19.0869532 18.97578606 18.38811467 18.24548046 18.29359457 Pro-gly 18.69050074 18.42019399 18.43689209 18.39157453 18.21969011 18.56092041 18.17071789 18.38339857 18.36740569 17.82668551 17.86327422 17.80225632 18.35393816 18.36730689 18.35045055 17.88955447 17.7911608 17.90844073 18.45803069 18.37475389 18.34137236 17.65012408 18.23077615 17.62415612 18.24427527 18.08567214 18.08716417 17.6802419 17.43351553 17.28848241 Butyrylcholine 17.71007943 17.79204903 17.77657078 16.94786448 17.03439195 18.47918805 18.1069362 18.16580929 17.89461056 17.44935926 17.17758119 17.2728708 18.11249535 18.04822476 18.05758476 17.15638819 17.18036797 17.20888923 18.08462756 18.07057876 18.05537396 17.22366591 18.65015367 17.08219079 17.84574319 17.66420431 17.58301021 17.1614347 16.9856428 16.87002375 N-acetylornithine 20.06302817 19.94886268 19.95028917 19.77643394 19.68198674 20.86547003 20.11840124 20.10022585 20.0967195 19.87094458 19.70557249 19.74212478 20.67886433 20.23481349 20.26106722 20.07789224 19.78978396 19.9273312 20.46794318 20.4416346 20.39525406 19.6697497 20.73339367 19.69798786 20.47469136 20.19738379 20.2415631 19.84652136 19.38530171 19.51493493 Dimethylysine 16.35028637 16.43965755 16.10051076 16.30102849 15.79276329 17.51598912 16.61526682 16.42209827 16.65481693 16.24882328 16.22383409 16.16719102 17.00705807 16.25752611 16.38682147 16.41870591 16.22058159 16.07395439 16.83935115 16.43334806 16.39865185 16.24107555 17.43268296 15.8526418 16.62120465 16.34566364 16.14108073 15.94974595 15.74631503 15.90081891 Citrulline 20.94312834 20.7927344 20.80514045 20.69565342 20.56847654 21.64087762 20.73027017 20.76499598 20.80941223 20.71413702 20.69550581 20.65702094 21.19914557 20.9525717 21.01878138 20.9422189 20.76687108 20.84907088 21.17491532 21.0727713 21.08551768 20.62110391 21.39431706 20.66927901 21.00447972 20.95968371 20.83857996 20.62584482 20.48950243 20.503489 Indoleacetic acid 18.91119566 18.96289962 18.66190115 19.48380975 19.34700478 20.76330478 19.53379869 19.45663403 19.34154176 19.7939901 19.69054848 19.63490187 19.6445126 19.07658207 19.2043077 19.78784279 19.63853048 19.47731446 19.25054001 19.15698249 19.03935752 19.49120464 20.63846597 19.31120242 18.9000376 18.8132097 18.65135251 19.34695164 19.31336344 19.34569314 N-acetylaspartate 19.74124303 19.38842189 19.27092591 19.36967575 19.08145012 19.77877338 19.4106598 19.40967281 19.23792721 19.21942321 19.102175 18.98802074 19.41760532 19.21250099 19.17334333 19.03340065 18.6979093 18.75219554 19.41629191 19.21958584 19.23715218 18.9753429 19.708618 18.66622541 19.25832924 18.99342744 19.08658121 19.46770902 18.89494355 18.92412919 Arginine 22.93800278 22.71637948 22.71311052 22.70730562 22.60359635 23.7484144 23.00176604 22.97491797 23.05316624 22.85299052 22.79470132 22.78882216 23.34721638 22.92481169 22.96664873 22.91015329 22.82990609 22.79383635 23.11457845 23.04785264 22.93875734 22.69429316 23.72843706 22.66252322 23.19102743 23.00845376 22.91552994 22.7472067 22.60186292 22.70357254 Cys-gly 19.61136707 19.61835111 19.37387714 19.83884624 19.66931211 20.92634423 19.69942726 19.81246397 19.73033331 19.73970079 19.86559104 19.69986216 19.43399796 19.58161631 19.24135914 19.49349354 19.73823506 19.69574792 19.46200094 19.42020183 19.20529331 19.31997773 20.7803315 19.53717099 19.37526578 19.19023522 19.11362804 19.62715278 19.32215083 19.28517134 4-Pyridoxic acid 15.15496965 12 14.86643462 15.16298178 14.96337987 15.86411462 15.41394125 15.52981573 15.11987264 15.23441005 15.21306208 15.0623293 15.13718473 14.94918766 14.87541565 15.15492671 15.21979009 14.66502476 14.82227333 14.98995365 14.86278792 15.04849469 16.10495717 14.76965557 15.3005369 14.88688333 14.6436313 14.58380299 14.68629352 15.30844736 Tyrosine 24.74722812 24.58819078 24.60809292 24.39103232 24.32842827 25.12484545 24.70741569 24.71622749 24.73093071 24.51874955 24.37198876 24.36725383 25.03957825 24.94121126 24.86684424 24.54218372 24.46761102 24.47331248 25.06391328 24.95283161 24.9766801 24.41347763 25.06860101 24.36988178 24.93316691 24.88514253 24.88515482 24.28237964 24.24470672 24.24929563 Phosphoserine 15.48526857 15.81872308 16.07651699 14.71701607 14.36014528 16.03923502 15.6359293 16.11782681 16.10475614 14.7500853 14.75195006 15.0913261 16.74251175 16.33623236 16.64160231 15.72371708 15.53235628 15.55245615 16.61324631 16.5672286 16.76329829 15.21527111 16.80021534 15.50092452 17.15580816 17.08706022 17.2437105 16.11261147 15.91951359 16.03153278 3-Phosphoglycerate 16.36549359 16.37778456 16.44989283 16.5140416 16.50772787 18.58995979 15.89048593 16.76856729 16.43503027 16.35250094 16.5927815 16.35307937 16.40562919 16.19302793 16.31921772 16.3484849 16.21586193 16.3550151 16.28739605 16.19652184 16.28251213 16.12939009 18.1297347 16.18625149 16.10976818 15.86937809 15.70451793 16.33207917 16.1813003 16.28114404 UDP-glucose 28.99636177 28.90013455 28.87807861 28.70769014 28.73250459 29.56009197 28.92093605 28.98390194 28.91762548 28.84938381 28.80884087 28.7052585 28.94077849 28.94399717 28.84749555 28.77066147 28.78233149 28.69381947 28.9626522 28.85856699 28.85359701 28.62106187 29.4556893 28.58083418 28.70305445 28.55110706 28.47439256 28.56874569 28.41289968 28.34222404 Ala-pro 17.77249631 17.37939952 17.36219681 17.39280374 17.2972103 18.10266248 17.17391117 17.7237477 17.1766043 16.96601788 16.81102851 16.83366791 17.43360747 17.08360658 17.37208032 16.88611509 16.86224697 16.56424289 17.48257645 17.51413095 17.41686001 16.79931157 17.54663039 16.68323281 17.25023031 16.78657395 16.97811385 16.20613097 16.26759039 16.27545802 Indoleacrylic acid 21.43009212 21.32201628 21.35311774 21.08019865 20.97327231 22.19520983 21.46940086 21.4012264 21.46513354 21.15704881 21.03125158 21.05109291 21.86385278 21.52050551 21.63025557 21.23018011 21.12615572 21.1860642 21.85905424 21.6782482 21.69931531 20.90778234 22.12654237 20.96668454 21.71024616 21.59643229 21.52496501 20.8927091 20.85004258 20.9290037 Trimethyllysine 18.66879801 18.47297177 18.50228468 18.39572252 18.25745101 19.98948112 18.72926921 18.74809855 18.63098172 18.43943791 18.37706368 18.3435383 19.15714151 18.73907404 18.67786833 18.50661618 18.35360184 18.25184123 18.96907283 18.75999868 18.62744928 18.17668084 19.6928731 18.11516068 18.71199049 18.47801401 18.43585348 18.02012337 17.81747643 17.91885987 N6-acetyllysine 16.91835729 16.2630561 16.64051426 16.38337998 16.0932778 17.68808625 16.48287035 16.45561983 16.42534808 16.16301373 16.64233963 16.52976272 16.57844272 16.65284705 16.10777962 16.00897446 15.93715027 15.45006858 16.28890901 16.10696973 16.80308314 15.83799752 16.78507176 16.18582835 16.27726682 16.35107807 16.35914833 15.56442782 15.69796687 15.65736588 N2-acetyllysine 13.79188981 12 12 15.52748238 13.69720674 14.62888347 12 14.06149068 14.51069138 12 15.60128567 12 14.91519082 13.96496805 13.8750032 12 14.58877227 12 13.87330479 15.02923515 14.59004548 13.85030627 12 13.63735952 12 14.44512084 12 12 13.43131485 12 N-acetylglutamine 19.22608169 19.2841281 19.19012774 18.27547137 17.96694262 19.21318671 19.07982964 19.28774394 19.05953393 18.10615763 17.9967737 18.141312 19.05461806 18.9631687 19.0707512 17.84668098 17.84347055 18.17360761 19.19874432 18.79234548 18.9105775 17.95630002 18.91029111 17.85694892 19.40641809 19.10438072 18.96394126 18.36000218 18.04688969 17.69693771 Homo-arginine 15.35282621 15.33675715 15.10723815 15.21400496 14.89076867 16.44186986 15.37927352 15.40853927 15.47237787 15.15438766 15.13159089 15.19167901 15.89241311 15.45822799 15.4043199 15.32826006 15.12437741 15.174569 15.56440107 15.46954755 15.26070882 14.72683691 16.36098408 15.09317752 15.49065456 15.43604519 15.26090848 14.96989087 14.86681793 15.03816748 Gly-asp 18.46931949 18.50354299 18.48318536 18.28423685 18.23019302 19.73667288 18.34878866 18.42163405 18.35902805 18.12224095 18.0736619 18.11524722 18.41872572 18.52989613 18.47560963 18.10863468 18.10953355 18.15436 18.60649524 18.4661722 18.53892824 17.89186944 19.16808139 17.8839136 18.23883329 18.16583336 18.18568924 17.79031588 17.70208568 17.68022762 N-acetylmethionine 19.22228933 19.06281413 18.73508009 18.96724412 18.83433785 20.01386666 19.01158404 18.92383133 18.99171273 18.51286281 18.64377375 18.86217998 18.92335986 19.22498158 18.87451436 18.22276086 18.64077593 18.19835391 19.23163004 19.0745134 18.73411461 18.11407226 19.04656501 18.11728719 18.23960217 18.45464633 18.43345109 17.67578393 17.8818956 17.6554674 Asymmetric dimethylarginine 18.62982206 18.506252 18.30274768 18.31072066 18.10418937 19.94304837 18.68366769 18.59697589 18.56325214 18.39433604 18.34159266 18.26967588 19.0806928 18.56832913 18.61660538 18.58347202 18.27701931 18.28422132 18.82863392 18.58889577 18.56937644 18.2346533 19.70262135 18.08351763 18.74809332 18.39542575 18.31727569 18.0676482 17.96030788 18.00163721 Gly-glu 16.87724228 16.72647128 16.77359068 16.56513962 16.27026695 17.66817085 16.33517061 16.48655715 16.67892277 16.25108145 16.12676827 16.2944278 16.76287743 16.99886516 16.85306507 16.39515271 16.44590195 16.3139835 16.89039371 16.68509984 16.68855596 15.97326337 17.18720994 16.24175583 16.68852437 16.64603611 16.88585395 16.04777178 16.01012837 16.05480186 Tryptophan 23.47307139 23.33742632 23.37885219 23.07989684 23.01529407 24.17608791 23.46760058 23.47033901 23.44417321 23.19068962 23.04264213 23.08649002 23.87726204 23.59308777 23.63525901 23.26369043 23.20104688 23.18452293 23.86425615 23.72573913 23.73968308 22.95694329 24.14682858 23.03717475 23.75687766 23.61516925 23.54430004 22.97048975 22.91381052 22.96443148 N-acetylphenylalanine 14.95355413 14.58683326 15.31785406 14.39316012 14.78013793 15.724543 15.12760569 15.3009485 14.91895347 15.31878179 15.36816459 14.93188782 15.75696478 14.88409625 14.62489717 15.24927204 15.11971657 15.58058464 14.9571381 15.20528078 15.29089449 14.95122877 16.13311006 15.29075236 15.40737358 15.21191784 15.43866408 15.02165727 14.98653718 14.97141418 Kynurenine 18.0743878 17.71944314 17.60459485 17.56032584 17.40862893 18.48840149 17.93539682 17.74476405 17.81238739 17.41179375 17.37815341 17.4166714 18.36170435 17.99648202 17.87891492 17.50745774 17.39369878 17.55473463 18.17835013 18.17721817 18.13903807 17.35571389 18.5343942 17.27803748 18.13712061 17.80220276 17.80678491 17.12146127 16.91680166 17.20800955 Phosphocreatine 25.00968666 24.97636799 24.9639469 24.60220862 24.60038844 25.9265728 25.15692063 25.32007045 25.18867456 24.780408 24.72838682 24.6918452 25.2207066 25.26458048 25.18933731 24.69407175 24.8350231 24.78860753 25.2266634 25.16481979 25.17706378 24.65259938 25.88447118 24.59637632 25.14498102 25.0713671 25.03253596 24.80198429 24.65926765 24.68501683 12-Hydroxydodecanoic acid 16.64128544 16.42812104 16.80728652 16.45735846 16.4279004 17.68587834 16.67854555 16.31775996 16.67407123 17.07420926 16.48242159 16.7467758 16.55083284 16.7253105 16.66491022 16.81591749 16.72125359 17.10980005 16.81431842 16.32879489 16.57990101 16.69238915 17.37978646 16.15318724 17.2293638 17.82405548 17.74386008 18.13419394 17.81660724 17.66545596 Ala-gln 14.83848273 14.46382829 14.49337723 13.92390821 14.00991214 14.91237727 13.96350388 14.07865103 14.3428127 13.5229306 13.90031378 13.67208171 15.08741331 14.82124186 14.70276612 14.2271216 13.60324691 13.67956557 14.9095324 14.70059963 14.6072987 13.82002671 15.00264885 13.65441675 14.52506732 14.51468264 14.57155789 13.30736134 13.16433967 13.50102029 Gamma-glutamylalanine 20.10879593 19.96407218 19.95116161 19.57150142 19.46643163 20.24613561 19.64139791 19.63803237 19.62083832 19.3453932 19.21631203 19.28890197 20.16642975 20.07011914 20.17507421 19.39319771 19.48403664 19.49830568 20.34998199 20.18939221 20.28568851 19.2237612 20.02839528 19.34077687 19.72794911 19.78852688 19.66035253 18.86371206 18.61929747 18.79805614 Cystathionine 20.03219307 20.0199351 19.99656934 16.45022317 16.33527612 17.67192293 19.9507982 20.04505155 20.04120293 16.4840466 16.27499842 16.36363002 20.10674583 20.05895621 20.07275103 16.36271652 16.30825778 16.38956727 20.31919029 20.2476865 20.29530526 16.27270424 17.50973043 16.30974833 19.87920396 19.80250295 19.85162829 15.93167487 15.98343248 16.09863468 Pantothenic acid 25.99658184 25.94641123 25.85392429 26.26760582 26.22683859 26.14016105 25.93116032 26.01773801 25.91783049 26.28400522 26.23319689 26.24922849 26.122048 26.06397415 26.0046167 26.35405173 26.36892376 26.34336778 26.00825541 25.96090634 25.8981718 26.2859684 26.56874256 26.23650783 25.8614193 25.7845385 25.64650916 26.60476405 26.47518311 26.40572267 Ribulose 5-phosphate 16.4650705 16.74433426 16.70928169 16.09608198 15.97796647 17.44058166 16.59209382 16.62435495 16.50841621 16.15333586 16.29959834 16.43692449 17.33178281 17.1070154 17.29613946 16.87819567 16.80316505 16.97280603 16.90141972 16.85151449 17.08213133 16.46131344 17.80039547 16.59648313 17.69708433 17.58083326 17.51405653 16.97901107 16.78417583 16.71468856 Gamma-glutamylcysteine 17.29458513 17.50644173 17.67267481 17.41837045 17.06079932 17.90583869 17.92110644 17.75303797 17.68152958 17.35677044 17.29097068 17.60161926 18.12484309 18.16639006 18.2054204 17.29872839 17.40260824 17.57291251 18.63371532 18.53763077 18.26724032 17.4325103 17.83195751 17.14925265 18.47809057 18.36581794 18.39478518 17.09374831 16.86927453 17.21931567 Glycerophosphocholine 28.70286269 28.50031868 28.46043852 28.57928866 28.4460186 29.35606598 28.44643718 28.51145927 28.49716489 28.50021545 28.38800349 28.35807608 28.66129741 28.50429383 28.49404046 28.49065982 28.40009272 28.4298991 28.73728108 28.60635359 28.61007446 28.46794368 29.41036181 28.40043036 28.6305151 28.5334248 28.4454399 28.71963124 28.54529363 28.50849492 Glucose 6-phosphate 17.1356559 17.23175395 17.50640057 16.99432469 17.19710493 18.65808255 17.13932027 17.713264 17.6355265 17.35342726 17.38652641 17.47840674 18.19017432 17.89357641 18.10486889 17.68129161 17.59234662 17.74127111 17.95427646 17.94351883 18.24936016 17.69605348 19.15910126 17.81231629 18.92095285 18.89131796 18.89466375 18.51945233 18.32357942 18.50279879 Asp-glu 14.73712353 14.8047837 14.98033076 14.16250981 13.99258426 15.71701921 14.76534893 14.70169354 15.02082179 14.39087808 13.73140698 13.94232308 14.88244687 15.07440691 14.85543702 13.9476438 14.14459026 14.13833165 14.90597848 14.79439474 14.92274454 13.86777144 15.60148892 14.11821348 14.65592143 14.71721369 14.52515934 13.87779758 13.62257212 13.4535393 6-Phosphogluconic acid 14.95526988 14.75248917 15.41110958 14.65469906 14.61666 16.99997661 14.70318745 15.35690541 15.51591719 14.8118415 14.72432368 15.06406497 15.63901826 15.33188885 15.65475926 14.96138469 14.7894826 14.96455901 15.53627414 15.34489266 15.43685486 14.54288793 16.71306048 14.9171211 16.03665373 16.02213648 16.05229142 15.65128123 15.2743217 15.43517058 Saccharopine 16.37316944 16.24784003 16.60322065 14.17225719 13.66470193 15.08100533 16.12518847 16.20812375 15.88090207 14.01205689 13.96078423 14.20622697 16.17026052 16.33915423 16.05204792 14.4404998 14.32340171 14.06756779 16.14351276 16.21453628 16.18054477 14.21971714 15.04772053 14.15725194 16.43015658 16.50605474 16.63793158 13.65331613 13.82624395 13.66321876 Glu-glu 17.72787975 17.56730404 17.74754816 17.55210185 17.39653854 19.55653646 17.58996288 17.54965249 17.5436279 17.36675962 17.25622842 17.24173023 17.61110136 17.65716872 17.55146701 17.40627651 17.29073366 17.45744889 17.61789395 17.47971552 17.43369584 16.96125918 18.76776863 17.11214357 17.21149207 17.15656471 17.14291927 17.2697756 16.9212187 16.96549781 Ophthalmic acid 15.41404555 15.44467762 15.12651543 15.40858527 15.36468974 16.60131832 15.21569044 15.19527998 15.32105127 15.32285045 15.25051601 15.27540942 15.6337775 15.43831775 15.50487038 15.53219098 15.57095634 15.48704069 15.70994654 15.55665666 15.75277518 15.21301178 16.25426325 15.33465997 16.05179425 16.07943221 16.10207582 15.6634252 15.59575408 15.67002082 5'-Methylthioadenosine 17.7037001 17.90717574 18.07824888 17.3718952 17.76523156 12 17.47860485 17.89785616 17.83463307 17.29469927 17.48639707 17.84373477 17.95376973 18.02984545 17.97092282 17.50529948 17.84023019 17.87057873 17.70551628 17.81021751 17.8938989 17.40624537 18.0678904 17.54402015 17.44302029 17.70952486 17.73225284 17.25361078 17.4177351 17.5742497 N-acetylneuraminate 19.03190964 19.11435254 19.12716862 18.78308986 18.78718688 19.91415453 19.14747217 19.22074512 19.16717938 19.00653514 18.83949667 18.77914172 19.11090668 19.0123219 19.13899356 18.9581083 18.99057109 18.83604525 19.03160379 18.84516881 18.97917004 18.57064974 19.68248887 18.51266826 19.05057125 18.91979407 18.87479369 19.05683399 18.82856468 18.87377714 Cytidine monophosphate 13.81371965 13.9717386 13.86631868 13.40728553 13.53776725 15.31177007 13.72208916 14.45718083 13.53862991 13.77741215 13.83564875 14.0038303 14.22182442 14.08196593 14.30993203 13.86459537 14.02771621 14.44070344 14.1281122 14.53831731 14.20694876 13.93382399 15.22825385 14.20002916 14.05056195 13.70534647 14.04283013 13.93377358 13.97793329 14.21700763 Glutathione 27.01453389 26.99395972 26.98680926 27.07875037 27.01487726 28.10215369 27.0297292 27.02654826 27.00868011 26.99312852 27.01724544 26.97922203 26.86181058 26.82776436 26.71225105 26.98527563 27.02054782 27.05108245 26.72769947 26.61876456 26.5773916 26.85032612 27.99378433 26.99403537 26.60973966 26.60357428 26.53909928 26.89738452 26.75635068 26.75537498 Lactose 15.27382448 15.30240005 14.96350644 15.30795495 15.0780076 16.6434393 15.41422482 15.4596181 15.22892259 15.19925133 15.09161149 15.15340405 15.47090049 15.26750353 15.42005427 14.85430466 15.04493519 15.19145462 15.50788112 15.22245281 14.95552868 15.05187903 16.43314236 15.30614946 15.29990153 15.04310424 15.19368086 14.99528937 15.19104008 15.0679183 Adenosine monophosphate 18.78765521 18.47430802 18.64900339 18.22063236 17.95344934 19.3714983 18.71003422 18.62876157 18.21049909 18.19945923 18.31762859 18.21661547 18.70440901 18.40242569 18.49610246 18.24656854 18.50077965 18.27788372 18.92402804 18.65675915 18.61997556 18.08817423 19.41070456 18.16353897 18.92227942 18.50884596 18.44981955 18.2094016 17.94364938 18.09011872 Riboflavin 16.59096617 16.58428117 16.59179385 16.5315133 16.6451663 16.98566477 16.81434258 16.75480648 16.50940546 16.63359704 16.96689027 16.67283329 16.91759307 16.4975628 16.46447583 16.66077251 16.66386328 16.77600816 16.61831907 16.58832485 16.5365758 16.40433277 16.93933574 16.41080262 16.36408014 16.35454197 16.34514316 16.02946029 16.31607695 16.19617676 S-adenosylhomocysteine 17.39440107 17.36227709 17.73554662 17.53585094 17.17501876 18.82137997 17.35287307 17.53076268 17.5038164 17.41667694 17.31319319 17.45889281 17.60268856 17.50696707 17.44059991 17.3026339 17.28592354 17.44421556 17.51872662 17.52396114 17.59997275 17.25552756 18.43073162 17.23762311 17.40260915 17.25866566 17.13532821 17.0933152 16.94560359 16.950118 S-adenosylmethionine 19.17025379 18.97338583 18.66886032 19.04735643 18.69811168 19.61295745 18.97329798 18.48222339 18.38851307 18.74249695 18.5060539 18.43889691 19.02141837 18.78834884 18.60263544 18.66918049 18.74915366 18.67696544 19.09284245 18.81143457 18.56650551 18.53839061 19.17700688 18.46023277 18.92372382 18.44279471 18.37347282 18.66644106 18.43653733 18.09026784 Cytidine diphosphate 15.2825004 15.20938911 15.2525433 14.85213771 15.09898174 16.50925407 15.2245673 15.29965228 14.98305622 15.1611911 15.05283982 15.2420531 15.44482685 15.13012543 15.42466928 15.18590849 15.11520387 15.29958339 15.2838682 15.04119925 15.16809471 15.24280123 16.36064417 15.07358329 15.23298223 15.347006 15.10997377 15.40044965 15.42936907 15.32986927 Adenosine diphosphate 19.11515338 19.12967481 19.35338229 19.06672893 19.00709316 20.55385202 18.68709104 19.12934607 18.84281989 18.95545844 19.10935962 19.20051686 19.17947862 19.01539923 19.20996569 19.08304475 19.10632539 19.14659928 18.98105114 19.06708604 19.07109275 19.09033714 20.30128797 19.18099009 19.16033832 19.05281661 19.04416279 19.12485981 18.91026622 19.20046343 Folic acid 15.73415669 15.79951375 15.74530544 15.77938783 15.75815397 17.08002034 16.2303968 16.0601868 16.18058984 15.98524896 15.91494164 16.17484814 16.55703698 15.70093664 15.84214515 16.08939358 16.00527349 15.81242284 16.02132517 15.96959968 15.77560295 15.87236752 17.10857407 15.87113265 15.92881942 15.71485381 15.61209716 15.69181464 15.69550199 15.94764452 CDP-ethanolamine 15.42317889 15.43221959 15.36225234 15.98697596 15.67757438 17.11930338 16.03712983 15.84848722 15.8082463 16.26995205 16.18651931 16.43705152 16.22816576 15.89641676 15.90612615 16.25158975 16.1232757 16.26772211 16.50427747 16.12047504 16.27252913 16.64745414 17.80099151 16.71694032 16.68156732 16.61578486 16.38492943 16.84742472 16.93895651 16.90950795 LPE(16:0/0:0) 17.07658386 17.11470473 16.95815805 17.33197042 17.416245 16.77302297 17.25410579 17.4495211 17.38583186 17.61327925 17.63543472 17.64019252 16.98160796 17.36315142 17.22771479 17.35581227 17.54686338 17.56108711 17.18082928 17.3025105 17.36670227 17.15425275 17.2399475 17.45422134 16.97778484 17.12997503 17.38955008 17.03662472 17.05156062 17.12327033 Alkyl-PC(p-16:0) 15.90993821 15.97269912 16.1806343 16.18432315 15.8917951 16.31909324 16.22580597 16.33795408 16.00343882 16.04949379 16.51259327 16.36354968 16.05932383 16.29418027 16.33256902 15.82434125 16.19696121 16.04320706 15.93868359 16.2494299 15.94949484 15.74313793 16.65874723 16.08563405 16.21725116 16.23674167 16.41256222 16.1937595 16.02994989 16.00098117 LPE(18:1) 18.21522889 18.53154661 18.69198147 18.56146428 18.69605146 19.70548896 17.79675813 18.0502758 18.12369817 18.20598008 18.43241701 18.35068565 17.89691153 17.92286719 18.37186317 18.15229537 18.41036866 18.47543127 17.8276694 18.14832234 18.34046368 17.88451338 19.09304692 18.01873011 18.15133867 18.34222676 18.39144604 18.36215587 18.39673816 18.33876467 LPC(15:0/0:0) 17.66237034 17.68843559 17.98424355 17.94450037 17.86447815 17.38487266 17.99342122 18.33989009 18.03391428 18.12411326 18.38431804 18.47438291 17.9827642 17.94067706 18.09341434 17.95475196 18.09100675 18.09364178 18.0043741 18.01120149 18.08031171 18.02777745 17.63670836 18.11188243 17.95624507 18.09176626 18.03452562 17.79134257 17.81904198 18.01177255 Uridine triphosphate 16.19608473 16.28618053 16.56391718 16.1945391 16.39722391 18.44569626 16.26546697 16.76467452 16.69727378 16.56253032 16.69883595 16.80655896 16.836508 16.42632312 16.84885366 16.74365426 16.55476249 16.89159729 16.62881607 16.45065311 16.79455389 16.67596338 18.43456269 16.72792887 16.72873131 16.91300963 16.69235935 17.07167676 16.7983389 17.2454838 LPC(16:0/0:0) 21.53036442 21.66014424 21.71096036 21.64305246 21.69694164 21.53136302 21.65498045 21.88326238 21.77581199 21.76099023 22.03297106 22.05707701 21.63871961 21.67020586 21.76473221 21.61357726 21.81615008 21.91414129 21.62366418 21.80127103 21.79695701 21.75013602 21.89118657 21.87703806 21.70203483 21.74979426 21.78340674 21.72540339 21.7210875 21.85258561 Adenosine triphosphate 20.18904829 20.29037946 20.35266756 19.93511252 20.06540085 22.0628711 20.024002 20.62583145 20.51883322 20.38074429 20.33214106 20.4579165 20.71866205 20.32138879 20.62083105 20.38346001 20.26251556 20.57759525 20.34970737 20.40917713 20.52776047 20.34418116 21.9915119 20.31836076 20.5937637 20.6594225 20.63309179 20.60614029 20.59829801 20.91267147 LPC(18:1) 20.19946612 20.25266298 20.21633794 20.17451902 20.10301369 20.4543967 20.19889207 20.37858129 20.30475516 20.27938855 20.35014944 20.40651385 20.14559932 20.16684284 20.27564102 20.32650849 20.31308245 20.29934722 20.15140991 20.26795708 20.31264895 20.09425475 20.78606269 20.25104185 20.2067926 20.33039337 20.35732433 20.25715315 20.18402828 20.27293101 GDP-mannose 15.18462568 15.42728816 15.33384202 14.91844874 15.06019505 16.4650781 14.94559359 15.36484253 15.2810594 14.98658275 15.08604922 15.06167113 15.19826652 15.31438755 15.29023137 14.95347633 15.02214071 15.23628651 15.15280813 15.11477144 15.25454152 15.04521623 16.24405673 15.13366778 15.20442682 15.34422546 15.08381836 15.08333372 15.06239519 15.20122595 Oxidized glutathione 20.55976684 20.70200724 20.88951548 20.84577371 21.01122862 23.20161409 20.82814065 20.95906971 20.83660401 21.12644154 20.99708815 21.0652401 20.9602042 20.59458203 20.74170243 20.97207696 21.00815759 21.16484618 20.58646634 20.64867531 20.60921515 20.89234464 22.53569838 21.06778539 20.54004418 20.56632631 20.62469585 20.79667527 20.96681689 21.08754879 NADH 18.70598024 18.88832335 18.75442728 18.43956257 18.74527907 19.72501888 18.50233106 18.79007332 18.80550527 18.41416907 18.57119863 18.4010765 18.83865276 18.67013571 18.80199474 18.60820101 18.37552074 18.55759972 18.69024836 18.74242406 18.75365257 18.30677889 19.40723936 18.4010231 18.54868741 18.65184703 18.48846818 18.32182504 18.34641255 18.4107611 NAD 21.56812452 21.61192072 21.61330207 21.44941505 21.48249865 22.83672737 21.51616157 21.32766118 21.55601296 21.36245381 21.45121728 21.35281193 21.63339882 21.52821049 21.60607091 21.39079256 21.40283083 21.41249891 21.51905982 21.49925078 21.42572365 21.4007622 22.59534889 21.39807027 21.69175331 21.60778598 21.42962421 21.45299174 21.44634113 21.44359921 SM(18:1;O2/18:1) 16.28459228 16.36422645 16.13248326 16.3558249 16.70435761 16.02549732 16.27165907 16.68518637 16.24028154 16.42065879 16.62826497 16.4230056 15.92271841 16.14470943 16.54191512 16.87947079 16.46412953 16.64448829 16.55572469 16.33829203 16.4464739 16.75039838 16.28043323 16.53721259 16.23855373 16.25999462 16.27652898 16.89607884 16.65718464 16.77486717 PE(16:0/18:1) 20.0033695 20.01167702 19.84474512 19.95503791 19.94684918 19.14787846 19.84615299 19.9837315 20.22567287 19.92921786 20.04058404 19.93688492 20.13700738 20.11207213 20.07236604 20.09873587 20.05654313 20.02088417 20.11471061 19.90499764 19.99750797 19.98339725 19.40110659 19.9541229 19.94941255 19.9007571 19.85417376 19.8343066 19.93258675 19.68705568 PE(16:0/20:4) 18.85837254 18.85490186 18.71270383 19.18662207 18.99335211 18.45732339 18.81995101 18.87101285 18.97872887 19.24028241 19.10943487 19.23293336 18.93666202 18.88699074 18.84782459 19.29589712 19.15978682 19.25713157 18.91719987 18.86187019 18.79078478 19.02706991 18.80370418 19.14223033 18.67998042 18.70080512 18.58211016 18.92566771 18.73828692 18.70076227 Alkyl-PE(p-18:0/20:4) 19.35417014 19.27226171 18.97377793 19.02703311 19.07422135 18.49820548 19.14059312 19.32280466 19.49486205 19.3526786 19.35011746 19.31663288 19.39208639 19.3642366 19.43645549 19.43191799 19.23002703 19.29943289 19.36495391 19.59378957 19.42762628 19.2405746 18.5999041 19.23496781 19.8470191 19.60674994 19.72687172 19.48336375 19.48858414 19.35718108 PS(16:0/18:1) 18.05677446 17.95237974 17.87262256 17.70496238 18.06360459 16.69804532 17.86583661 17.87839458 18.2673212 18.37445674 18.26527237 18.28538091 18.18788891 18.08953663 18.0859439 18.23934447 18.0239538 18.12165982 17.8759173 17.97461878 17.95320366 17.87744965 16.72600482 17.96615442 17.82247436 18.0241801 17.99630789 17.95924221 17.98432101 17.97013179 Alkyl-PC(p-18:0/18:1) 16.80145507 16.73608921 16.93844033 16.44521697 16.378259 15.84590002 16.86942845 17.02805764 17.19123787 16.27119357 16.42587357 16.58396202 16.75712903 17.00357882 16.8727302 16.58744872 16.44864517 16.6085929 17.06058198 16.88112713 17.19609149 16.36538719 15.98077596 16.28557423 16.77867885 16.90927199 17.08197991 16.52322226 16.38766975 16.10337218 PC(18:0/20:4) 21.66215592 21.68921923 21.55928524 21.93470257 21.61797239 21.24010623 21.59287045 21.7044736 21.68589395 21.82579488 21.73236485 21.78639886 21.71146785 21.76786509 21.65258199 21.79371354 21.84105359 21.81791454 21.84691048 21.59205674 21.69984776 21.91979261 21.52849978 21.76068797 21.87871973 21.86838485 21.72695537 22.05286883 21.88070201 21.77029479 NADP 13.53566232 13.28086321 13.82086327 13.10222387 13.32971588 14.52511787 13.5519185 13.71533961 13.36213339 13.34876597 13.23357082 13.11066029 13.58948977 13.59353189 13.40828387 13.16120694 13.38720051 13.5480506 13.74162293 13.53327519 13.8203462 13.74436465 14.60505636 13.2445003 13.48892584 13.62034771 13.49683464 13.66898915 13.28049964 13.36449552 Acetyl-CoA 17.53910011 17.47285888 17.23761655 17.51498993 17.22541178 18.73666256 17.53717917 17.42891076 17.18981973 17.22995709 17.51506539 17.19863748 17.0877477 17.58512702 17.52602289 17.26796037 17.39150911 17.07660229 17.57830162 17.40015241 17.42234354 17.02624194 18.3871721 17.05012149 17.1560803 17.21765942 17.33443875 16.4996216 16.74075363 16.78649668 NADPH 15.55496772 15.95777488 15.76762923 15.48728278 15.75750711 16.95174031 16.05926606 16.46693068 16.06403239 15.86712779 16.18281471 16.17731262 16.45710491 16.45294501 16.48626313 16.051588 16.35136348 16.3999109 16.31573113 16.43229989 16.21187552 15.63698133 17.3709054 16.14902327 16.45479365 16.30652846 16.48442797 16.01929464 16.41318797 16.33028613 Cer(18:1;O2/16:0) 16.11141796 16.20281838 15.73944308 16.41518045 16.7793719 14.21251598 15.88618506 16.06032602 16.21363483 16.87811819 17.20382233 16.99467601 16.24944726 16.25398479 16.56983348 17.33860351 17.261952 17.14434908 16.12164307 16.63958746 16.24988527 16.91418245 14.25380032 16.9697978 16.14463973 16.1711018 16.31011598 17.27162801 17.14990074 17.28498799 Thiamine pyrophosphate 14.78678839 14.82452461 15.91185349 16.15773349 16.01778625 15.76613609 15.79935594 14.86342321 14.40503717 15.17544158 15.927837 13.78606448 14.91489494 12 15.29405964 14.51100158 15.2121272 15.53798036 15.85041187 16.15391828 15.28103052 14.99044437 16.52115506 14.26765125 15.30370049 15.26042212 15.2948783 14.53606516 14.37101232 15.08355594 Uridine monophosphate 14.17222727 13.92943731 12.93325707 13.47046165 14.18198873 15.77812316 14.29165158 13.70776722 14.43403653 14.65607773 14.17172519 14.31827276 13.09271247 14.70713066 14.0951924 13.90373542 14.40730239 13.87031044 14.22808471 13.55398171 13.80771309 13.99197503 15.23265821 14.25365362 14.94598992 14.62563126 14.34361068 14.59798262 14.30020284 14.92241264 Sphingosine 16.89504047 17.04502888 16.70230471 17.01087909 17.16260876 16.81563102 16.62077255 16.67596177 16.60375706 16.74990502 16.79463757 16.7833308 16.46808691 16.32375078 16.37154456 16.74014545 16.71808412 16.54361433 16.53159885 16.50163021 16.4658308 16.57018091 16.235776 16.49212836 15.74378305 15.85592019 15.66437534 16.16309237 15.98198433 15.86647876 Sphinganine 16.15923618 16.18802751 16.11842057 15.96234966 16.13856055 13.32943408 16.13856727 16.05659323 16.15968013 16.18650193 16.37167762 16.20550169 15.81688219 16.12010369 16.05924345 15.74995533 15.88739393 15.96575188 16.07973721 16.22039265 15.95389448 15.58044203 13.7813356 15.37594609 15.57831038 15.75548308 15.64295191 15.49364684 15.40315574 15.31548861 Inosine 15.10402872 14.7153969 14.69079345 14.81848963 14.62637835 14.99164666 15.75671512 15.68602373 15.52126292 15.27826667 15.04300725 15.15702891 15.77995325 15.80152494 15.59852792 15.97608649 15.33420931 15.50821852 15.49487719 15.6102331 15.77452327 15.74790316 16.54523612 15.66259352 15.64340781 15.38944373 15.43082476 15.5534527 15.39594801 15.34756568 Fructose 6-phosphate 16.81919434 16.93517485 17.01735708 16.58639864 16.65955359 18.28743001 16.83494809 17.18927275 17.13356839 16.74688484 16.92388627 17.03687855 17.43848566 17.43650505 17.54582174 17.09438814 17.13886501 17.26004216 17.53944981 17.53874724 17.76109293 17.27017782 18.62725967 17.33602827 17.8510307 17.94628092 17.85613056 17.75302869 17.59274342 17.65711485 Cystine 13.67812374 13.53220145 12 13.7813361 12.9010558 12.06497805 13.44829215 13.04584796 12.74497997 13.52166717 13.31365212 12.73469691 13.67060871 13.35472839 13.35029015 13.34533689 12.01355048 12 14.14794117 13.28213173 12.88656186 12 12.97716277 13.06875598 12.93945251 12.82985278 12.79702828 13.0675289 12 12 N-acetylglucosamine 16.61925011 16.61759391 16.37389054 16.21975007 16.29174459 17.11214214 16.61956088 16.48622949 16.64537214 16.18523962 15.94327888 16.04072433 16.63735642 16.59554467 16.47544549 16.15170208 16.27483979 16.23444412 16.68065773 16.67757481 16.59137499 16.15564945 17.39130666 16.03759337 16.66626139 16.52215322 16.34531468 16.28902613 16.32669349 16.34748958 Allantoic acid 14.55380375 14.30694781 15.112698 14.67196136 14.69266488 14.44913857 15.44392594 15.33270135 14.64585487 13.47593624 15.02519703 14.86084478 15.53768325 14.34717217 13.90035091 15.24946939 14.55489736 15.090859 14.63984356 14.89739902 13.32087366 14.78471102 15.39028142 14.30447471 14.22959586 14.2205004 14.72276283 14.68112944 14.71526838 14.16587904 Urate 12.77021352 12.06823591 12.03812192 12.95762992 12 15.40889878 13.54428812 12 12 12.74076721 12 12 13.10311569 12 12.0199485 12.21164995 13.92959099 12.23136403 12.31814185 12 12 12 13.48288684 12 12 12 12 12 12 12 Isoleucine 26.92242988 26.76209539 26.76195909 26.6322644 26.56730102 27.69143865 26.93329219 26.98420843 26.94305177 26.70453439 26.64736213 26.65361233 27.27071665 27.04996003 27.08355999 26.78132099 26.71718409 26.75211794 27.19262347 27.15208427 27.13153798 26.57344368 27.65216006 26.61639729 27.13056129 27.04400632 26.93975531 26.52754155 26.46403154 26.53325605 Leucine 26.71807209 26.61770678 26.6087826 26.48938018 26.42681768 27.41517942 26.76081262 26.80873641 26.766845 26.57170231 26.47941813 26.51891856 27.13707197 26.92086674 26.90100192 26.65871215 26.56636591 26.6006238 27.08170074 26.98174739 27.01136565 26.45872801 27.25772233 26.46271544 26.98601769 26.85251989 26.83303368 26.40330633 26.31470438 26.36954184 Maltol 18.62441028 18.56315821 18.34522764 18.41969586 18.43041784 17.51119394 18.8850942 18.74656957 18.73179518 18.84771833 18.74427297 18.53109025 18.63519279 18.80581658 18.80359047 18.61493726 18.51080472 18.65435796 18.6667011 18.8192653 18.6752843 18.70245987 18.27129033 18.55334254 18.5086852 18.24242212 18.2467593 18.53037728 18.24647953 18.2912331 Nicotinamide 24.82142055 24.77840414 24.70170823 24.79220933 24.75739733 23.94677182 25.19306193 25.19850874 25.15097425 25.01666022 25.124201 25.22659491 25.24689626 24.85078736 24.89225449 25.09165264 25.02911785 25.01791467 24.99095915 24.88628118 24.77024367 24.78293054 24.42627397 24.88973204 24.9019287 24.78355951 24.66595141 24.70066947 24.70595557 24.91712447 Valine 26.13505839 25.91884177 25.9006133 25.77173205 25.68193185 26.71060425 26.10516168 26.17633038 26.03958327 25.86470257 25.73407532 25.81264033 26.4320781 26.17957216 26.16616599 26.01681186 25.89032227 25.95791327 26.44217825 26.26843677 26.33526195 25.73511842 26.58783004 25.75431003 26.29995462 26.2194854 26.18529044 25.79483516 25.6356589 25.69598777 Betaine 25.68489209 25.57361726 25.56433699 25.2288793 25.15641473 26.00655465 25.68030361 25.72855757 25.70786178 25.25238666 25.231657 25.23822731 25.77601177 25.63452249 25.64423907 25.25845648 25.23054779 25.3060219 25.72101207 25.71414373 25.67714464 25.20552004 25.88062822 25.16721109 25.50057252 25.40147434 25.39301593 25.11441339 25.00321816 25.08043029 Glyceraldehyde 3-p 16.62331923 16.71792404 16.65441631 16.26080801 16.21874665 17.99991134 15.92798507 16.13071823 16.19470531 15.63031301 15.789776 15.8214586 16.45903644 16.20338146 16.26501391 15.99823085 16.18666302 16.10809369 16.06514968 16.12333633 16.23781725 15.62421771 17.44642758 15.59826802 16.16405251 16.03557958 16.0794244 16.09149592 15.87008199 15.62488066 Aminoadipic acid 20.21300229 20.16551291 20.18384782 18.4254705 18.07410356 19.47608858 20.09393009 20.08468043 20.06130774 18.41237098 18.28746735 18.37978064 20.14908826 20.13287606 19.9965421 18.29803809 18.41838397 18.3533827 20.22735638 20.14944324 20.16043604 18.35097357 19.20617986 18.28919278 20.10008353 20.10687663 19.9933198 18.12560596 18.13557418 18.03695818 4-Hydroxyproline 20.86762517 20.77224852 20.65716174 20.64229005 20.511726 20.40437396 20.96668947 21.4502053 21.44827501 20.65609923 21.16120263 21.22666267 21.83154201 21.80260945 21.81219895 20.79904847 21.26480022 21.31655265 21.91426276 21.76722621 21.87378766 21.19423203 21.41596956 21.09254295 21.62896399 21.74933374 21.1329559 20.56558941 20.33707251 21.02661209 TMAO 18.67295972 18.60892447 18.74326986 19.13206602 19.77899861 20.87001274 18.61948208 18.75536775 18.71762821 19.25114257 19.86243153 19.82416117 19.19650968 18.92995185 18.93255026 19.41773819 20.0172728 19.91844155 19.03200519 18.84785182 18.88246618 19.39509007 20.81879328 19.83645849 19.09975247 18.88950257 18.82693683 19.3827285 19.86378086 19.82295665 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name adductName mz rt Butanal [M+H]+ 73.06528544 2.386099859 Glycine [M+H]+ 76.03984903 8.563554236 Alanine [M+H]+ 90.05532061 7.906202265 Choline [M+H]+ 104.1071584 11.52091953 Hypotaurine [M+H]+ 110.0271172 8.063139647 Serine [M+H]+ 106.0500468 8.610841025 Creatinine [M+H]+ 114.0662321 4.787349841 Proline [M+H]+ 116.0705675 6.545979428 Threonine [M+H]+ 120.0654788 7.668329384 Picolinic acid [M+H]+ 124.0392562 3.822678318 Taurine [M+H]+ 126.0218348 8.028495796 Itaconic acid [M+H]+ 131.0336779 8.08427559 Pyroglutamate [M+H]+ 130.0497021 5.075141079 Asparagine [M+H]+ 133.0605563 8.259188037 N-acetylputrescine [M+H]+ 131.1177226 11.67331459 Aspartic acid [M+H]+ 134.0445495 8.354408495 Ornithine [M+H]+ 133.096978 13.31639834 Creatine [M+H]+ 132.0764689 7.827838022 Adenine [M+H]+ 136.0615149 4.623800433 Phosphoethanolamine [M+H]+ 142.0261344 8.958212613 4-Guanidinobutanoic acid [M+H]+ 146.092198 8.126156433 Lysine [M+H]+ 147.1124519 14.38845701 Methionine [M+H]+ 150.0579927 5.737126846 Glutamine [M+H]+ 147.0760893 8.111898912 3-Sulfinoalanine [M+H]+ 154.0164529 7.985684666 Glutamate [M+H]+ 148.0600024 8.08142825 Allantoin [M+H]+ 159.0509613 7.388072766 Histidine [M+H]+ 156.076373 7.973779267 Indoleacetaldehyde [M+H]+ 160.0753272 2.815427054 N6-methyllysine [M+H]+ 161.1280886 13.5987775 3-Hydroxymethylglutarate [M+H]+ 163.0597171 7.061310433 Carnitine [M+H]+ 162.1120629 6.797398181 N-methylglutamic acid [M+H]+ 162.0756389 5.406618161 Methionine sulfoxide [M+H]+ 166.0529215 7.012369942 Pyridoxal [M+H]+ 168.0651932 3.918789726 Phosphoenolpyruvate [M+H]+ 168.9892688 10.49378194 Phenylalanine [M+H]+ 166.0858493 4.932566374 Pyridoxine [M+H]+ 170.080736 3.968941937 Dihydroxyacetone phosphate [M+H]+ 171.0049161 8.689979612 1-Methylhistidine [M+H]+ 170.0919503 6.647878546 Glycerol 3-phosphate [M+H]+ 173.0205892 8.432685195 Pro-gly [M+H]+ 173.0916834 6.29478191 Butyrylcholine [M+H]+ 174.148514 7.204631547 N-acetylornithine [M+H]+ 175.1073677 7.010092245 Dimethylysine [M+H]+ 175.1437568 12.01651385 Citrulline [M+H]+ 176.1026114 8.696712532 Indoleacetic acid [M+H]+ 176.0701789 2.38038154 N-acetylaspartate [M+H]+ 176.0550322 8.259698366 Arginine [M+H]+ 175.1185977 15.08300732 Cys-gly [M+H]+ 179.0480201 7.812860658 4-Pyridoxic acid [M+H]+ 184.060084 2.598198482 Tyrosine [M+H]+ 182.0807753 6.830057223 Phosphoserine [M+H]+ 186.0158016 9.541247836 3-Phosphoglycerate [M+H]+ 186.999813 10.07440532 UDP-glucose [M+H]+ 184.0728186 8.117202635 Ala-pro [M+H]+ 187.1072349 5.355387084 Indoleacrylic acid [M+H]+ 188.0701682 5.886436008 Trimethyllysine [M+H]+ 189.1593259 12.62463682 N6-acetyllysine [M+H]+ 189.1229003 6.555072337 N2-acetyllysine [M+H]+ 189.1229276 7.998910354 N-acetylglutamine [M+H]+ 190.0704956 7.91036608 Homo-arginine [M+H]+ 189.1341423 15.30073327 Gly-asp [M+H]+ 191.0657864 9.422284026 N-acetylmethionine [M+H]+ 192.0684232 2.654237609 Asymmetric dimethylarginine [M+H]+ 203.1498234 12.2387672 Gly-glu [M+H]+ 205.0814853 8.560262703 Tryptophan [M+H]+ 205.0966855 5.886531683 N-acetylphenylalanine [M+H]+ 208.0963059 2.648583832 Kynurenine [M+H]+ 209.0914651 5.371499437 Phosphocreatine [M+H]+ 212.0424893 8.608428461 12-Hydroxydodecanoic acid [M+H]+ 217.1793206 2.443315121 Ala-gln [M+H]+ 218.1129114 6.136201127 Gamma-glutamylalanine [M+H]+ 219.096905 5.012791998 Cystathionine [M+H]+ 223.0741004 9.525850854 Pantothenic acid [M+H]+ 220.1173314 4.201682809 Ribulose 5-phosphate [M+H]+ 231.0258438 8.888954429 Gamma-glutamylcysteine [M+H]+ 251.0694921 7.686718192 Glycerophosphocholine [M+H]+ 258.1093113 7.607210238 Glucose 6-phosphate [M+H]+ 261.0363114 9.828673851 Asp-glu [M+H]+ 263.0866556 11.08774634 6-Phosphogluconic acid [M+H]+ 277.0311945 10.59894573 Saccharopine [M+H]+ 277.1386071 8.734127595 Glu-glu [M+H]+ 277.1022935 10.20399495 Ophthalmic acid [M+H]+ 290.1337605 7.168105131 5'-Methylthioadenosine [M+H]+ 298.0959973 2.836416772 N-acetylneuraminate [M+H]+ 310.112326 7.191825298 Cytidine monophosphate [M+H]+ 324.0582181 9.007907358 Glutathione [M+H]+ 308.0900471 7.811513962 Lactose [M+H]+ 343.1225025 8.934700918 Adenosine monophosphate [M+H]+ 348.0693565 7.497434667 Riboflavin [M+H]+ 377.1445034 4.21600444 S-adenosylhomocysteine [M+H]+ 385.1276318 7.048722412 S-adenosylmethionine [M+H]+ 399.1434664 8.913910832 Cytidine diphosphate [M+H]+ 404.024418 10.06845367 Adenosine diphosphate [M+H]+ 428.0356314 8.696115159 Folic acid [M+H]+ 442.1458182 9.73244873 CDP-ethanolamine [M+H]+ 447.0665698 9.274489936 LPE(16:0/0:0) [M+H]+ 454.2915105 2.487364711 Alkyl-PC(p-16:0) [M+H]+ 480.3435351 2.473284415 LPE(18:1) [M+H]+ 480.3070951 2.455785546 LPC(15:0/0:0) [M+H]+ 482.3230209 2.478276996 Uridine triphosphate [M+H]+ 484.9745687 10.69347079 LPC(16:0/0:0) [M+H]+ 496.3383814 2.483197515 Adenosine triphosphate [M+H]+ 508.0018689 9.727707298 LPC(18:1) [M+H]+ 522.354181 2.450271824 GDP-mannose [M+H]+ 606.0831901 10.81325968 Oxidized glutathione [M+H]+ 613.1577173 10.20250369 NADH [M+H]+ 666.1305326 7.398484872 NAD [M+H]+ 664.1147966 7.6260582 SM(18:1;O2/18:1) [M+H]+ 729.5885657 2.198350244 PE(16:0/18:1) [M+H]+ 718.5362274 2.158613852 PE(16:0/20:4) [M+H]+ 740.5206308 2.131293557 Alkyl-PE(p-18:0/20:4) [M+H]+ 752.5561453 2.118756917 PS(16:0/18:1) [M+H]+ 762.5268997 1.984302356 Alkyl-PC(p-18:0/18:1) [M+H]+ 772.6181323 2.144949118 PC(18:0/20:4) [M+H]+ 810.597875 2.140379813 NADP [M+H]+ 745.0841478 9.792322408 Acetyl-CoA [M+H]+ 810.1316271 6.746841263 NADPH [M+H]+ 746.0967406 10.23719793 Cer(18:1;O2/16:0) [M+H]+ 538.5180321 2.100433318 Thiamine pyrophosphate [M+H]+ 425.0430139 7.992020697 Uridine monophosphate [M+H]+ 325.0422715 8.494523657 Sphingosine [M+H]+ 300.2888299 2.660664803 Sphinganine [M+H]+ 302.3043744 3.80049137 Inosine [M+H]+ 269.0871871 5.552018592 Fructose 6-phosphate [M+H]+ 261.0363025 9.362569004 Cystine [M+H]+ 241.0304841 8.916033644 N-acetylglucosamine [M+H]+ 222.0964983 6.021714243 Allantoic acid [M+H]+ 177.0614681 8.328118023 Urate [M+H]+ 169.0352973 6.977255232 Isoleucine [M+H]+ 132.1016558 5.557305907 Leucine [M+H]+ 132.1016688 5.307772851 Maltol [M+H]+ 127.0388366 3.829763921 Nicotinamide [M+H]+ 123.0552037 3.834827359 Valine [M+H]+ 118.086229 6.314277402 Betaine [M+H]+ 118.086229 5.57316506 Glyceraldehyde 3-p [M+H]+ 171.0049126 9.346302843 Aminoadipic acid [M+H]+ 162.075695 8.267399005 4-Hydroxyproline [M+H]+ 132.0658277 7.687889799 TMAO [M+H]+ 76.07622553 5.269046649 METABOLITES_END #END