#METABOLOMICS WORKBENCH jad2033_20221104_155929 DATATRACK_ID:3553 STUDY_ID:ST002349 ANALYSIS_ID:AN004095 PROJECT_ID:PR001509 VERSION 1 CREATED_ON February 28, 2023, 12:37 pm #PROJECT PR:PROJECT_TITLE Biomolecular condensates create phospholipid-enriched microenvironments PR:PROJECT_TYPE Metabolomics of in vitro condensates PR:PROJECT_SUMMARY Proteins and RNA are able to phase separate from the aqueous cellular PR:PROJECT_SUMMARY environment to form sub-cellular compartments called condensates. This process PR:PROJECT_SUMMARY results in a protein-RNA mixture that is chemically distinct from the PR:PROJECT_SUMMARY surrounding aqueous phase. Here we use mass spectrometry to characterize the PR:PROJECT_SUMMARY metabolomes of condensates. To test this, we prepared mixtures of PR:PROJECT_SUMMARY phase-separated proteins and cellular metabolites and identified metabolites PR:PROJECT_SUMMARY enriched in the condensate phase. These proteins included SARS-CoV-2 PR:PROJECT_SUMMARY nucleocapsid, as well as low complexity domains of MED1 and HNRNPA1. PR:INSTITUTE Cornell University PR:DEPARTMENT Department of Pharmacology PR:LABORATORY Dr. Samie Jaffrey PR:LAST_NAME Dumelie PR:FIRST_NAME Jason PR:ADDRESS 1300 York Ave, LC-524, New York City, NY PR:EMAIL jdumes98@gmail.com PR:PHONE 6465690174 PR:FUNDING_SOURCE This work was supported by the National Institutes of Health grants R35NS111631 PR:FUNDING_SOURCE and R01CA186702 (S.R.J.); R01AR076029, R21ES032347 and R21NS118633 (Q.C.); and PR:FUNDING_SOURCE NIH P01 HD067244 and support from the Starr Cancer Consortium I13-0037 (S.S.G.). PR:PUBLICATIONS Under revision PR:CONTRIBUTORS Jason G. Dumelie, Qiuying Chen, Dawson Miller, Nabeel Attarwala, Steven S. Gross PR:CONTRIBUTORS and Samie R. Jaffrey1 #STUDY ST:STUDY_TITLE Biomolecular condensates create phospholipid-enriched microenvironments (Part 1) ST:STUDY_SUMMARY Proteins and RNA are able to phase separate from the aqueous cellular ST:STUDY_SUMMARY environment to form sub-cellular compartments called condensates. This process ST:STUDY_SUMMARY results in a protein-RNA mixture that is chemically distinct from the ST:STUDY_SUMMARY surrounding aqueous phase. Here we use mass spectrometry to characterize the ST:STUDY_SUMMARY metabolomes of condensates. To test this, we prepared mixtures of ST:STUDY_SUMMARY phase-separated proteins and cellular metabolites and identified metabolites ST:STUDY_SUMMARY enriched in the condensate phase. These proteins included SARS-CoV-2 ST:STUDY_SUMMARY nucleocapsid, as well as low complexity domains of MED1 and HNRNPA1. ST:INSTITUTE Cornell University ST:DEPARTMENT Department of Pharmacology ST:LABORATORY Dr. Samie Jaffrey ST:LAST_NAME Dumelie ST:FIRST_NAME Jason ST:ADDRESS 1300 York Ave, LC-524, New York City, NY ST:EMAIL jdumes98@gmail.com ST:STUDY_TYPE Metabolomes of in vitro synthesized condensates ST:PHONE 6465690174 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - MED1 Aqueous Sample 1 Protein:MED1 | RNA:150 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=med1 top21.mzdata.xml;p_med1 top21.mzdata.xml;med1 top21_1.mzdata.xml;p_med1 top21_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 1 Protein:MED1 | RNA:150 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=med1 bottom21.mzdata.xml;p_med1 bottom21.mzdata.xml;med1 bottom21_1.mzdata.xml;p_med1 bottom21_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 1 Protein:MED1 | RNA:150 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=med1 input 21.mzdata.xml;p_med1 input 21.mzdata.xml;med1 input 21_1.mzdata.xml;p_med1 input 21_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 2 Protein:MED1 | RNA:150 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=med1 top22.mzdata.xml;p_med1 top22.mzdata.xml;med1 top22_1.mzdata.xml;p_med1 top22_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 2 Protein:MED1 | RNA:150 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=med1 bottom22.mzdata.xml;p_med1 bottom22.mzdata.xml;med1 bottom22_1.mzdata.xml;p_med1 bottom22_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 2 Protein:MED1 | RNA:150 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=med1 input 22.mzdata.xml;p_med1 input 22.mzdata.xml;med1 input 22_1.mzdata.xml;p_med1 input 22_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 3 Protein:MED1 | RNA:150 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=med1 top23.mzdata.xml;p_med1 top23.mzdata.xml;med1 top23_1.mzdata.xml;p_med1 top23_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 3 Protein:MED1 | RNA:150 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=med1 bottom23.mzdata.xml;p_med1 bottom23.mzdata.xml;med1 bottom23_1.mzdata.xml;p_med1 bottom23_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 3 Protein:MED1 | RNA:150 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=med1 input 23.mzdata.xml;p_med1 input 23.mzdata.xml;med1 input 23_1.mzdata.xml;p_med1 input 23_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - HNRNPA1 Aqueous Sample 1 Protein:HNRNPA1 | RNA:150 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=hnRNPA1 top 21.mzdata.xml;p_hnRNPA1 top 21.mzdata.xml;hnRNPA1 top 21_1.mzdata.xml;p_hnRNPA1 top 21_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - HNRNPA1 Condensate Sample 1 Protein:HNRNPA1 | RNA:150 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=hnRNPA1 bottom 21.mzdata.xml;p_hnRNPA1 bottom 21.mzdata.xml;hnRNPA1 bottom 21_1.mzdata.xml;p_hnRNPA1 bottom 21_1.mzdata.xml;hnRNPA1 bottom 21_2.mzdata.xml, p_hnRNPA1 bottom 21_2.mzdata.xml SUBJECT_SAMPLE_FACTORS - HNRNPA1 Input Sample 1 Protein:HNRNPA1 | RNA:150 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=hnRNPA1input 21.mzdata.xml;p_hnRNPA1input 21.mzdata.xml;hnRNPA1input 21_1.mzdata.xml;p_hnRNPA1input 21_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - HNRNPA1 Aqueous Sample 2 Protein:HNRNPA1 | RNA:150 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=hnRNPA1 top 22.mzdata.xml;p_hnRNPA1 top 22.mzdata.xml;hnRNPA1 top 22_1.mzdata.xml;p_hnRNPA1 top 22_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - HNRNPA1 Condensate Sample 2 Protein:HNRNPA1 | RNA:150 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=hnRNPA1 bottom 22.mzdata.xml;p_hnRNPA1 bottom 22.mzdata.xml;hnRNPA1 bottom 22_1.mzdata.xml;p_hnRNPA1 bottom 22_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - HNRNPA1 Input Sample 2 Protein:HNRNPA1 | RNA:150 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=hnRNPA1input 22.mzdata.xml;p_hnRNPA1input 22.mzdata.xml;hnRNPA1input 22_1.mzdata.xml;p_hnRNPA1input 22_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - HNRNPA1 Aqueous Sample 3 Protein:HNRNPA1 | RNA:150 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=hnRNPA1 top 23.mzdata.xml;p_hnRNPA1 top 23.mzdata.xml;hnRNPA1 top 23_1.mzdata.xml;p_hnRNPA1 top 23_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - HNRNPA1 Condensate Sample 3 Protein:HNRNPA1 | RNA:150 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=hnRNPA1 bottom 23.mzdata.xml;p_hnRNPA1 bottom 23.mzdata.xml;hnRNPA1 bottom 23_1.mzdata.xml;p_hnRNPA1 bottom 23_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - HNRNPA1 Input Sample 3 Protein:HNRNPA1 | RNA:150 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=hnRNPA1input 23.mzdata.xml;p_hnRNPA1input 23.mzdata.xml;hnRNPA1input 23_1.mzdata.xml;p_hnRNPA1input 23_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid Aqueous Sample 1 Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=nuc std top 22.mzdata.xml;p_nuc std top 22.mzdata.xml;nuc std top 22_1.mzdata.xml;p_nuc std top 22_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid Condensate Sample 1 Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=nuc std bottom 22.mzdata.xml;p_nuc std bottom 22.mzdata.xml;nuc std bottom 22_1.mzdata.xml;p_nuc std bottom 22_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid Input Sample 1 Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=nuc std input 22.mzdata.xml;p_nuc std input 22.mzdata.xml;nuc std input 22_1.mzdata.xml;p_nuc std input 22_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid Aqueous Sample 2 Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=nuc std top 23.mzdata.xml;p_nuc std top 23.mzdata.xml;nuc std top 23_1.mzdata.xml;p_nuc std top 23_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid Condensate Sample 2 Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=nuc std bottom 23.mzdata.xml;p_nuc std bottom 23.mzdata.xml;nuc std bottom 23_1.mzdata.xml;p_nuc std bottom 23_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid Input Sample 2 Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=nuc std input 23.mzdata.xml;p_nuc std input 23.mzdata.xml;nuc std input 23_1.mzdata.xml;p_nuc std input 23_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid Aqueous Sample 3 Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=nuc std top 24.mzdata.xml;p_nuc std top 24.mzdata.xml;nuc std top 24_1.mzdata.xml;p_nuc std top 24_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid Condensate Sample 3 Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=nuc std bottom 24.mzdata.xml;p_nuc std bottom 24.mzdata.xml;nuc std bottom 24_1.mzdata.xml;p_nuc std bottom 24_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid Input Sample 3 Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=nuc std input 24.mzdata.xml;p_nuc std input 24.mzdata.xml;nuc std input 24_1.mzdata.xml;p_nuc std input 24_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid No RNA Aqueous Sample 4 Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=nuc No RNA top 32.mzdata.xml;p_nuc No RNA top 32.mzdata.xml;nuc No RNA top 32_1.mzdata.xml;p_nuc No RNA top 32_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid No RNA Condensate Sample 4 Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=nuc No RNA bottom 32.mzdata.xml;p_nuc No RNA bottom 32.mzdata.xml;nuc No RNA bottom 32_1.mzdata.xml;p_nuc No RNA bottom 32_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid No RNA Input Sample 4 Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=nuc No RNA input 32.mzdata.xml;p_nuc No RNA input 32.mzdata.xml;nuc No RNA input 32_1.mzdata.xml;p_nuc No RNA input 32_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid No RNA Aqueous Sample 5 Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=nuc No RNA top 33.mzdata.xml;p_nuc No RNA top 33.mzdata.xml;nuc No RNA top 33_1.mzdata.xml;p_nuc No RNA top 33_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid No RNA Condensate Sample 5 Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=nuc No RNA bottom 33.mzdata.xml;p_nuc No RNA bottom 33.mzdata.xml;nuc No RNA bottom 33_1.mzdata.xml;p_nuc No RNA bottom 33_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid No RNA Input Sample 5 Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=nuc No RNA input 33.mzdata.xml;p_nuc No RNA input 33.mzdata.xml;nuc No RNA input 33_1.mzdata.xml;p_nuc No RNA input 33_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid 600 nM RNA Aqueous Sample 6 Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=nuc high RNA top 42.mzdata.xml;p_nuc high RNA top 42.mzdata.xml;nuc high RNA top 42_1.mzdata.xml;p_nuc high RNA top 42_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid 600 nM RNA Condensate Sample 6 Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=nuc high RNA bottom 42.mzdata.xml;p_nuc high RNA bottom 42.mzdata.xml;nuc high RNA bottom 42_1.mzdata.xml;p_nuc high RNA bottom 42_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid 600 nM RNA Input Sample 6 Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=nuc high RNA input 42.mzdata.xml;p_nuc high RNA input 42.mzdata.xml;nuc high RNA input 42_1.mzdata.xml;p_nuc high RNA input 42_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid 600 nM RNA Aqueous Sample 7 Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:aqueous Source=Mouse liver metabolites; RAW_FILE_NAME=nuc high RNA top 43.mzdata.xml;p_nuc high RNA top 43.mzdata.xml;nuc high RNA top 43_1.mzdata.xml;p_nuc high RNA top 43_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid 600 nM RNA Condensate Sample 7 Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:condensate Source=Mouse liver metabolites; RAW_FILE_NAME=nuc high RNA bottom 43.mzdata.xml;p_nuc high RNA bottom 43.mzdata.xml;nuc high RNA bottom 43_1.mzdata.xml;p_nuc high RNA bottom 43_1.mzdata.xml; SUBJECT_SAMPLE_FACTORS - Nucleocapsid 600 nM RNA Input Sample 7 Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:input Source=Mouse liver metabolites; RAW_FILE_NAME=nuc high RNA input 43.mzdata.xml;p_nuc high RNA input 43.mzdata.xml;nuc high RNA input 43_1.mzdata.xml;p_nuc high RNA input 43_1.mzdata.xml; #COLLECTION CO:COLLECTION_SUMMARY Condensate metabolomics. Mouse metabolites were collected from the liver of CO:COLLECTION_SUMMARY female mice using methanol extraction. After euthanizing a mouse, the liver was CO:COLLECTION_SUMMARY immediately frozen in liquid nitrogen. We then used cold 80% methanol to extract CO:COLLECTION_SUMMARY metabolites. This method effectively quenches metabolic activity and is CO:COLLECTION_SUMMARY well-established for extracting a broad range of metabolites, including polar CO:COLLECTION_SUMMARY metabolites77,78. First, 1 ml of 80% methanol was added to the liver and CO:COLLECTION_SUMMARY incubated for 10 min at -20oC. Glass beads were added to the liver and then the CO:COLLECTION_SUMMARY liver was lysed by bead-beating for 45 s using a Tissuelyser cell disrupter CO:COLLECTION_SUMMARY (Qiagen). The lysate was incubated for 10 min at -20oC and centrifuged (13200 CO:COLLECTION_SUMMARY rpm, 5 min) to separate metabolites from macromolecules. The supernatant was CO:COLLECTION_SUMMARY collected and 200 µl of 80% methanol was added to the pellet. The incubation, CO:COLLECTION_SUMMARY shaking and centrifugation steps were repeated twice to extract more metabolites CO:COLLECTION_SUMMARY from the pellet. The three supernatants were combined and centrifuged (14000 CO:COLLECTION_SUMMARY rpm, 10 min) to separate any remaining macromolecules from the metabolites. The CO:COLLECTION_SUMMARY combined supernatants were dried using a SpeedVac Concentrator (Savant, CO:COLLECTION_SUMMARY SPD131DDA) at 25oC and the dried metabolite samples were stored at -80oC. The CO:COLLECTION_SUMMARY amount of protein in the pellet was measured using the Quick Start Bradford CO:COLLECTION_SUMMARY assay to calculate the metabolites’ protein equivalent mass. Mouse metabolites CO:COLLECTION_SUMMARY were initially re-suspended in condensate buffer (50 mM NH4HCO3 pH 7.5, 50 mM CO:COLLECTION_SUMMARY NaCl, 1 mM DTT) to a protein equivalent concentration of 938 g/l. The chosen CO:COLLECTION_SUMMARY final concentration of metabolites is slightly lower than the 200-300 g/l CO:COLLECTION_SUMMARY protein concentration observed in cells79. Metabolites that were not fully CO:COLLECTION_SUMMARY soluble in condensate buffer were removed by centrifugation (2x5 min, 16,000 g CO:COLLECTION_SUMMARY each), in which only the supernatant was retained. Due to the lack of crowding CO:COLLECTION_SUMMARY agents, phase separation required greater concentrations of protein and RNA than CO:COLLECTION_SUMMARY typically employed for nucleocapsid and MED1 condensate formation17,32. Purified CO:COLLECTION_SUMMARY protein (37.5 μM) was briefly sonicated (10 s) and centrifuged (1 min, 1,000 g) CO:COLLECTION_SUMMARY to disrupt any existing condensates and to remove any precipitated proteins. CO:COLLECTION_SUMMARY Purified protein (final concentration, 30 μM) was combined with metabolites CO:COLLECTION_SUMMARY (final concentration, 150 g/l protein equivalent) and then phage lambda RNA CO:COLLECTION_SUMMARY (final concentration, 0.15 μM) in a total volume of 300 µl. An input sample CO:COLLECTION_SUMMARY (10 µl) was saved and then the sample was allowed to incubate for 10 min at CO:COLLECTION_SUMMARY 25oC. Condensates were then separated from the aqueous environment by CO:COLLECTION_SUMMARY centrifugation (10 min, 12,500 g, 25oC). The aqueous phase was removed from the CO:COLLECTION_SUMMARY condensate phase and then equal volumes (usually ~ 2 µl) of the aqueous CO:COLLECTION_SUMMARY fraction, condensate fraction and input sample were processed for metabolomics CO:COLLECTION_SUMMARY using identical approaches as described below. Where shown, representative CO:COLLECTION_SUMMARY images of the phases were taken on an iPhone 11. Protein levels in each fraction CO:COLLECTION_SUMMARY were evaluated using gels as described above. Where indicated, RNA was added CO:COLLECTION_SUMMARY instead to the nucleocapsid at a concentration of either 0 μM or 0.6 μM. In CO:COLLECTION_SUMMARY these experiments, all other conditions, including buffer concentrations, were CO:COLLECTION_SUMMARY identical to other condensate metabolomics experiments. Notably, in a different CO:COLLECTION_SUMMARY subset of experiments, metabolites were added to MED1 condensates after the 10 CO:COLLECTION_SUMMARY min incubation rather than prior to the incubation. Metabolite enrichment in CO:COLLECTION_SUMMARY these condensates was highly correlated to the other MED1 condensates (r = 0.9, CO:COLLECTION_SUMMARY Pearson’s correlation), suggesting that the timing of metabolite addition may CO:COLLECTION_SUMMARY not be important. Metabolites were then extracted from each fraction and the CO:COLLECTION_SUMMARY input for LC-MS as follows. First the samples were diluted in ammonium CO:COLLECTION_SUMMARY bicarbonate buffer (50 mM NH4HCO3 pH 7.5) and briefly heated (2 min, 65oC) to CO:COLLECTION_SUMMARY disrupt condensates before being added immediately to 4x volume of ice-cold 100% CO:COLLECTION_SUMMARY methanol to precipitate protein and RNA. This heating step does not appear to be CO:COLLECTION_SUMMARY necessary for extracting these metabolites and can be excluded (Extended Data CO:COLLECTION_SUMMARY Fig. 2e,g). Protein and RNA were separated from metabolites by vortexing the CO:COLLECTION_SUMMARY samples (2 min), followed by incubation at -25oC (10 min) and then CO:COLLECTION_SUMMARY centrifugation (5 min, 13,000 rpm). The supernatant was saved and the process CO:COLLECTION_SUMMARY was repeated on the pellet two more times after adding 200 µl of 80% methanol CO:COLLECTION_SUMMARY each time to the pellet. The three supernatants were combined and centrifuged CO:COLLECTION_SUMMARY (10 min, 14000 rpm) to remove any additional macromolecules. The final CO:COLLECTION_SUMMARY supernatant was collected and dried using a SpeedVac Concentrator run at 25oC. CO:SAMPLE_TYPE Liver CO:COLLECTION_METHOD 80% methanol CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mouse liver metabolites were combined with either the condensate-forming TR:TREATMENT_SUMMARY low-complexity domains of HNRNPA1, MED1 or full-length SARS-CoV-2 nucleocapsid. TR:TREATMENT_SUMMARY Condensates were stimulated with either 0 nM, 150 nM or 600 nM RNA. Condensates TR:TREATMENT_SUMMARY were centrifuged to the bottom of a 600 ul tube. Equal fractions from the input TR:TREATMENT_SUMMARY sample, aqueous phase and condensate phases were collected separately. TR:TREATMENT_SUMMARY Metabolites were extracted from each fraction. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were then extracted from each fraction and the input for LC-MS as SP:SAMPLEPREP_SUMMARY follows. First the samples were diluted in ammonium bicarbonate buffer (50 mM SP:SAMPLEPREP_SUMMARY NH4HCO3 pH 7.5) and briefly heated (2 min, 65oC) to disrupt condensates before SP:SAMPLEPREP_SUMMARY being added immediately to 4x volume of ice-cold 100% methanol to precipitate SP:SAMPLEPREP_SUMMARY protein and RNA. This heating step does not appear to be necessary for SP:SAMPLEPREP_SUMMARY extracting these metabolites and can be excluded (Extended Data Fig. 2e,g). SP:SAMPLEPREP_SUMMARY Protein and RNA were separated from metabolites by vortexing the samples (2 SP:SAMPLEPREP_SUMMARY min), followed by incubation at -25oC (10 min) and then centrifugation (5 min, SP:SAMPLEPREP_SUMMARY 13,000 rpm). The supernatant was saved and the process was repeated on the SP:SAMPLEPREP_SUMMARY pellet two more times after adding 200 µl of 80% methanol each time to the SP:SAMPLEPREP_SUMMARY pellet. The three supernatants were combined and centrifuged (10 min, 14000 rpm) SP:SAMPLEPREP_SUMMARY to remove any additional macromolecules. The final supernatant was collected and SP:SAMPLEPREP_SUMMARY dried using a SpeedVac Concentrator run at 25oC. On the day of metabolite SP:SAMPLEPREP_SUMMARY analysis, dried-down extracts were reconstituted in 150 µl 70% acetonitrile, at SP:SAMPLEPREP_SUMMARY a relative protein concentration of ~ 2 µg/µl, and 4 µl of this reconstituted SP:SAMPLEPREP_SUMMARY extract was injected for LC/MS-based targeted and untargeted metabolite SP:SAMPLEPREP_SUMMARY profiling. SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Tissue extracts were analyzed by LC/MS as described previously, using a platform CH:CHROMATOGRAPHY_SUMMARY comprised of an Agilent Model 1290 Infinity II liquid chromatography system CH:CHROMATOGRAPHY_SUMMARY coupled to an Agilent 6550 iFunnel time-of-flight MS analyzer. Chromatography of CH:CHROMATOGRAPHY_SUMMARY metabolites utilized aqueous normal phase (ANP) chromatography on a Diamond CH:CHROMATOGRAPHY_SUMMARY Hydride column (Microsolv). Mobile phases consisted of: (A) 50% isopropanol, CH:CHROMATOGRAPHY_SUMMARY containing 0.025% acetic acid, and (B) 90% acetonitrile containing 5 mM ammonium CH:CHROMATOGRAPHY_SUMMARY acetate. To eliminate the interference of metal ions on chromatographic peak CH:CHROMATOGRAPHY_SUMMARY integrity and electrospray ionization, EDTA was added to the mobile phase at a CH:CHROMATOGRAPHY_SUMMARY final concentration of 5 µM. The following gradient was applied: 0-1.0 min, 99% CH:CHROMATOGRAPHY_SUMMARY B; 1.0-15.0 min, to 20% B; 15.0 to 29.0, 0% B; 29.1 to 37min, 99% B. CH:CHROMATOGRAPHY_TYPE Normal phase CH:INSTRUMENT_NAME Agilent Model 1290 Infinity II liquid chromatography system CH:COLUMN_NAME Cogent Diamond Hydride (150 × 2.1 mm, 4um) CH:SOLVENT_A 50% isopropanol, containing 0.025% acetic acid CH:SOLVENT_B 90% acetonitrile containing 5 mM ammonium acetate #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE Other MS:ION_MODE POSITIVE MS:MS_COMMENTS LC/MS-based targeted and untargeted metabolite profiling. For targeted analysis, MS:MS_COMMENTS raw LC/MS data was extracted by MassProfinder 8.0 (Agilent Technologies) using MS:MS_COMMENTS an in-house annotated personal metabolite database that contains 863 metabolites MS:MS_COMMENTS (Agilent Technologies). Additionally, molecular feature extraction (MFE) was MS:MS_COMMENTS performed for untargeted metabolite profiling using MassProfinder 8.0 (Agilent MS:MS_COMMENTS Technologies). The untargeted molecular features were imported into MassProfiler MS:MS_COMMENTS Professional 15.1 (MPP, Agilent Technologies) and searched against Metlin MS:MS_COMMENTS personal metabolite database (PCDL database 8.0), Human Metabolome Database MS:MS_COMMENTS (HMDB) and an in-house phospholipid database for tentative metabolite ID MS:MS_COMMENTS assignments, based on monoisotopic neutral mass (< 5 ppm mass accuracy) matches. MS:MS_COMMENTS Furthermore, a molecular formula generator (MFG) algorithm in MPP was used to MS:MS_COMMENTS generate and score empirical molecular formulae, based on a weighted MS:MS_COMMENTS consideration of monoisotopic mass accuracy, isotope abundance ratios, and MS:MS_COMMENTS spacing between isotope peaks. A tentative compound ID was assigned when PCDL MS:MS_COMMENTS database and MFG scores concurred for a given candidate molecule. Tentatively MS:MS_COMMENTS assigned molecules were reextracted using Profinder 8.0 for confirmation of MS:MS_COMMENTS untargeted results. For phospholipids, assignment of IDs was based on the MS:MS_COMMENTS defined pattern of neutral loss and head group fragment ions. Metabolites from MS:MS_COMMENTS targeted and untargeted extraction were combined for further statistical MS:MS_COMMENTS analysis among groups of input, aqueous and condensate fractions. Metabolites MS:MS_COMMENTS were removed from our analysis if they had a low ion count or high variation in MS:MS_COMMENTS input samples. Measurements of metabolite ion counts in input samples should be MS:MS_COMMENTS replicates across experiments. As such, differences in metabolite ion counts MS:MS_COMMENTS reflect experimental variability. To determine appropriate cut-offs, we examined MS:MS_COMMENTS the relationship between metabolite ion counts and their variation across input MS:MS_COMMENTS sample technical replicates. Metabolites with a median of < 1000 ion MS:MS_COMMENTS counts/sample tended to have high variation across samples. As a result, these MS:MS_COMMENTS metabolites were removed. Metabolites were also removed with > 2.5 standard MS:MS_COMMENTS deviation in log2(ion counts) since the input measurements for these metabolites MS:MS_COMMENTS were particularly unreliable relative to what was observed for other MS:MS_COMMENTS metabolites. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Ion counts MS_METABOLITE_DATA_START Samples Nucleocapsid Condensate Sample 1 Nucleocapsid Condensate Sample 2 Nucleocapsid Condensate Sample 3 Nucleocapsid Aqueous Sample 1 Nucleocapsid Aqueous Sample 2 Nucleocapsid Aqueous Sample 3 Nucleocapsid Input Sample 1 Nucleocapsid Input Sample 2 Nucleocapsid Input Sample 3 MED1 Condensate Sample 1 MED1 Condensate Sample 2 MED1 Condensate Sample 3 MED1 Aqueous Sample 1 MED1 Aqueous Sample 2 MED1 Aqueous Sample 3 MED1 Input Sample 1 MED1 Input Sample 2 MED1 Input Sample 3 HNRNPA1 Condensate Sample 1 HNRNPA1 Condensate Sample 2 HNRNPA1 Condensate Sample 3 HNRNPA1 Aqueous Sample 1 HNRNPA1 Aqueous Sample 2 HNRNPA1 Aqueous Sample 3 HNRNPA1 Input Sample 1 HNRNPA1 Input Sample 2 HNRNPA1 Input Sample 3 Nucleocapsid No RNA Condensate Sample 4 Nucleocapsid No RNA Condensate Sample 5 Nucleocapsid No RNA Aqueous Sample 4 Nucleocapsid No RNA Aqueous Sample 5 Nucleocapsid No RNA Input Sample 4 Nucleocapsid No RNA Input Sample 5 Nucleocapsid 600 nM RNA Condensate Sample 6 Nucleocapsid 600 nM RNA Condensate Sample 7 Nucleocapsid 600 nM RNA Aqueous Sample 6 Nucleocapsid 600 nM RNA Aqueous Sample 7 Nucleocapsid 600 nM RNA Input Sample 6 Nucleocapsid 600 nM RNA Input Sample 7 Factors Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:condensate Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:condensate Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:condensate Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:aqueous Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:aqueous Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:aqueous Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:input Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:input Protein:SARA CoV-2 nucleocapsid | RNA:150 nM | Fraction:input Protein:MED1 | RNA:150 nM | Fraction:condensate Protein:MED1 | RNA:150 nM | Fraction:condensate Protein:MED1 | RNA:150 nM | Fraction:condensate Protein:MED1 | RNA:150 nM | Fraction:aqueous Protein:MED1 | RNA:150 nM | Fraction:aqueous Protein:MED1 | RNA:150 nM | Fraction:aqueous Protein:MED1 | RNA:150 nM | Fraction:input Protein:MED1 | RNA:150 nM | Fraction:input Protein:MED1 | RNA:150 nM | Fraction:input Protein:HNRNPA1 | RNA:150 nM | Fraction:condensate Protein:HNRNPA1 | RNA:150 nM | Fraction:condensate Protein:HNRNPA1 | RNA:150 nM | Fraction:condensate Protein:HNRNPA1 | RNA:150 nM | Fraction:aqueous Protein:HNRNPA1 | RNA:150 nM | Fraction:aqueous Protein:HNRNPA1 | RNA:150 nM | Fraction:aqueous Protein:HNRNPA1 | RNA:150 nM | Fraction:input Protein:HNRNPA1 | RNA:150 nM | Fraction:input Protein:HNRNPA1 | RNA:150 nM | Fraction:input Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:condensate Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:condensate Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:aqueous Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:aqueous Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:input Protein:SARA CoV-2 nucleocapsid | RNA:0 nM | Fraction:input Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:condensate Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:condensate Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:aqueous Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:aqueous Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:input Protein:SARA CoV-2 nucleocapsid | RNA:600 nM | Fraction:input Xanthine 682550.015654907 573728.955922851 832576.883448731 1356741.49974597 1091538.98534106 1162611.77812488 1429908.14516028 1039271.15564005 979322.518750336 827464.233683548 1132386.70934207 1272206.39001099 754441.175922577 495.80909638214 2133671.3760531 631141.937244919 1201452.21511621 1537057.20864185 1220259.01192578 1530261.16870428 1557698.81464917 1301876.41826233 1455709.57307809 1652513.24592114 1332447.68645709 1640406.21967224 1241641.18760584 1280126.18571844 658706.435015503 1359812.34595691 554620.754614517 1902986.18875436 524994.214767792 720686.515062439 656157.174236115 1260703.39231274 1217343.27314294 1357521.63467261 1147934.07339063 Uridine 266596.512777588 385905.595471802 507548.577806274 459869.385390625 730990.723918701 739056.7188479 499417.173301758 635049.35202832 655096.143758972 602338.109163574 534582.144563965 416371.676694336 583691.91150708 135 920168.549778808 452902.426008545 658236.697044433 574381.235734863 482161.640844727 806668.230032105 565405.822118164 482616.893239014 729638.137726563 619452.173164795 532681.163977783 769849.793500732 478403.559858642 407484.87505542 376414.539735962 462822.258544739 368057.476254395 631321.276896973 356262.33323291 436378.367045288 455582.640960449 726309.425500733 841877.406435547 809381.583923828 795228.831941894 Uric Acid 81116.1357498288 69007.7476036806 111329.418743281 635273.708267395 1386117.63897101 670654.108044162 756257.459959241 1316252.27194627 195418.983676714 1487442.61767684 1997725.00419322 654521.663664221 406261.130992929 7766.69065763259 2626854.9783112 961833.252813339 1573927.55598887 1427068.38731007 1019938.96834612 1477895.85120987 1512116.46669266 1087610.23760246 1124255.60665066 1410116.14056161 1047363.28247786 1424038.71814704 913200.829495876 1083500.16482171 230374.845246399 1172596.99462367 90059.7234573691 2695464.95068571 85049.769889534 109439.797709419 95263.6682534712 2567421.87980515 1865512.74110033 1708528.25436016 2063210.31018069 Urea 650398.766795899 628512.726951172 418244.064348145 151992.122244385 81713.147996338 78782.7643210449 144049.052303223 62968.044027588 270185.631737061 48148.4092260742 23308.3369674683 91734.5104005128 220421.435115967 99735.8155507813 17818.2977050781 112018.679636353 37743.9570246582 42904.5130750732 21542.0935575562 15938.7403379517 25492.823315979 16486.7602576904 32439.5805628052 22194.5158725586 31626.8234638672 19145.0429229736 33109.2149064941 104499.983616699 392708.36644873 82741.3801882324 631528.726104492 55524.2421662598 606165.864912109 654802.646070801 766235.305679688 35339.2124211426 70202.4624194337 62144.0904084472 47051.0074916992 Tyramine 1131546.63193359 833593.009335938 627945.645414063 1454135.01208106 1036015.42559668 807466.424239746 1751894.68145312 1197327.91790381 655419.709480469 1352405.7902041 1139088.87868555 1010875.45607568 1126619.47974561 925473.091612304 1865000.10877734 1199442.77907275 1617049.78319092 1317198.28993262 1089081.13677344 1357585.79862891 1433312.12375781 800933.530509766 1026695.01516016 1735579.17812305 869634.874667969 1263881.56406055 1567205.68985547 842684.229486329 1590643.0759082 1779871.31915625 791283.235212892 1785520.4448623 864921.337289063 1336743.91667578 1149073.43 1573915.33961621 1518134.64286865 1567998.56373584 1453162.85170947 Trimethyllysine 31623.1309104155 27772.0505414276 80465.3153642271 85770.2160529481 94719.0290956114 102264.396331589 88122.8909049606 86823.2860062255 82001.7521805116 102992.155174652 139739.058355698 94229.5742630309 77072.9827416913 1640.91539160154 217578.846013672 93809.6655258178 124633.264767059 101371.034128067 143848.320355041 197342.580335968 160425.357835327 129116.361969986 124623.182366608 159148.011266388 135110.758004318 210829.61120729 92445.3175507812 125291.724628067 86293.2311582795 107624.712824585 68338.0697943572 175615.293592621 78358.792296997 73548.4410897677 61138.4422637635 175785.662097657 130103.549413147 150463.976948196 119234.142791305 Thiamine 131424.21854541 123543.90296228 255473.977957306 229910.513556885 308225.860575256 374111.420279816 220986.946380554 288087.399496368 267854.948911865 303563.835801208 325114.058391662 243537.195133209 190034.171071747 5300.49695687859 586065.517989198 202413.253235351 345071.49955246 269883.050610962 245295.593299072 527195.736911408 359647.299573365 246965.592406281 373831.580355713 392515.491999878 244305.829903381 537062.365116577 255645.793718048 227463.200187164 185439.47206842 274094.715715546 132846.459020737 390354.141281067 147061.738624939 192888.665845032 171949.221650879 408777.11524469 379189.976781067 384844.239958252 346312.00325476 Succinoadenosine 7876.67909510808 8415.19418730167 17223.7652133332 13779.9069593887 19276.6193714065 23030.6448426972 13962.1615892791 17515.9240399018 17590.9417627258 16684.3202015229 42881.8897565917 17009.954373291 27871.852216156 194.089844436654 45500.2124393617 33934.1264953002 32710.5925241547 25124.9787863617 31564.2124119262 37884.8200694427 27232.0070716781 31173.6952051238 25957.1893801804 32071.0763251343 25473.7343147277 52148.6704491118 17922.9827393188 22497.617875885 20185.8761676635 20089.5901264801 17667.1549240875 36746.8109034424 21736.8925647431 13714.5778924408 12906.0091401367 29025.5134618377 20089.1934672394 24636.6915435639 21786.7874148102 ST 21:4;O5 18289.9439269682 34270.4292555761 16222.4539205322 35064.2818185425 30187.3228909302 22043.5590458374 57402.1367838234 25394.5434301901 28697.0363001709 12285.8151671777 4806.74992126466 18903.3264050598 22578.3285337396 3737.4615717163 33769.8312234719 27175.0145034485 33609.4205909481 40489.8005984421 135 29834.3541971099 31601.5646017761 23906.6856663725 24146.34609906 20692.9963762207 26784.1576438599 36074.7054830322 14372.3728126221 34780.607064603 71792.0748549042 53085.8958367897 35978.2757062988 43142.6860193529 29292.2850366694 30319.156788147 8323.7039344504 59320.4475049474 43324.4755208445 38190.2278091431 23792.2220392699 ST 21:3;O5 46604.0530765931 33815.4623522644 42479.2632269543 37712.7002463684 36044.1200460676 31962.9019225464 53514.7122147647 35662.4898209894 23866.7840699768 82105.5176002605 90273.9643695679 63396.0489444885 61256.6562877054 15399.0001855469 83457.5023622436 49820.1420127869 55505.2338257289 96670.3429734783 99097.9269275375 83864.4902316525 76494.6486006469 54731.0028054739 61704.3576304023 56254.9058183348 48642.4206585388 55322.4385156806 57053.2504593506 39234.8981315002 160444.1533198 44237.8370341387 42516.6058048706 48483.7599649606 50833.2732218837 53823.4674831543 62610.4241177864 66570.5312791104 48522.513228477 66299.9708145752 50891.1116850586 SM d34:1 172715.414909317 248428.465904984 153948.740373978 65884.4839170532 38459.1842677307 32864.3827688141 81931.2452590637 50866.0185162964 22708.3852003174 123772.9138414 88161.9765935364 195858.965407196 7773.29626519777 911.643380050669 18616.4464380493 7788.61416541291 28346.006871521 97119.3488115387 149956.986319275 409690.132903366 431850.833356903 3474.7716022873 22690.5440550919 36934.8417349014 9772.63805437469 10553.1948059769 67672.1656745453 490632.762873932 544684.855104431 58228.7849258423 11104.0260006637 56165.7766717682 10639.1963420792 67189.260979538 113045.374941185 12702.2005925751 26111.3302532425 25623.8833189697 27834.8262700043 SM d34:0 10788.0569069366 19833.1831029206 10425.2640871124 3669.32346931457 2141.3180024109 2410.46825819399 6432.72498725889 2667.10827235413 1573.17054734801 9682.18431179809 4884.38184296417 11629.4566587448 1243.23736979674 554.046192459097 762.525847320561 240.729911911011 1277.75528438569 5410.21570059966 8904.04899063873 28825.6949534912 28012.3273354339 1351.9775411682 1816.41905458068 2552.92608094788 628.099883628847 690.290660530088 2873.84547134398 30570.2230300903 37718.4415152054 3538.51409453582 2356.10158728028 3608.80852150728 1158.11001237488 4733.12317593384 9055.16815312958 1767.84371043397 1785.2273059845 1736.88533630372 1986.39061419677 SM 36:2;O2 6731.87967252351 8890.80340689086 5724.47923420716 2562.85195697021 1939.4883929596 2179.42078286743 2920.81741874694 3747.06605512238 1409.36410316468 3768.86834028626 2350.41176634216 7003.50270703125 1351.72493347932 2254.55406291962 224.593915718079 854.053990257263 2219.95336736299 4578.50923191834 4953.13986122131 15277.5514320526 17240.2868314209 867.716094665519 1794.50659461975 2189.71182318115 2330.58478373718 444.797060165403 2417.95548441315 17079.8017840805 23567.8003892365 4116.20943052674 2133.13990137482 2715.81231045532 1781.62218013762 2465.33641969299 6440.87973324587 1166.54409117126 1158.29687239838 736.255693435671 1130.86198300934 SM 36:1;O2 31132.735988205 49124.2878866272 29689.2165516815 6609.78538185882 4130.37060586549 1455.43123904418 12286.5296033554 9201.70517309572 1634.02808235168 22164.6993531799 14172.6359808807 35074.5804179687 135 222.070332717893 986.637387496956 214.708841262817 2196.14855350494 17425.5174038544 29203.8676326599 72970.9191442795 83463.2717431183 436.908301696779 962.68171625519 2182.77390420532 633.510348052978 284.095121917722 12209.9105902557 80240.2835879211 108563.702689255 5960.87161972045 1433.62943489075 8666.07175523374 1274.11788198853 13147.3353097076 23316.029791832 305.256240692136 2803.07589455414 1331.58974891663 2776.27155194091 Saccharopine 54348.4214754028 39084.4008342285 55490.3749892578 95075.9456185304 78815.906164978 74216.8850198365 88945.5663176879 84939.7449345092 59663.1578171998 96974.8137446287 122751.49537207 111424.814714172 71968.1420628052 6942.31814178481 341823.931444397 89267.9050270997 113492.433058594 139129.71696582 147097.701984741 213888.144286988 228932.517836548 139242.353723816 113160.905960571 260846.944983825 133770.090622742 240349.46821814 116975.24675647 145772.761686157 72192.1793417969 114589.864084106 55549.362232788 237755.698076172 63392.4685823973 58628.312885376 63998.3297620239 159400.88334668 138027.361975402 128256.878773865 118081.457799988 S-Adenosylmethionine 295230.593524079 319329.774902939 614648.547299621 599419.650467361 768823.079305604 885428.67449315 589105.112915237 719999.625494232 688426.109021409 1049056.08758994 1013274.20913633 811370.34772142 566413.423410583 9808.06081441879 1933590.93847778 622690.276967956 734234.377399994 964143.909339263 652094.241084717 1473376.82451267 1316780.55400897 729647.195605713 881236.464997284 1425962.49714207 742342.72620578 1654884.5834695 693504.239198806 1111367.14632906 817922.353785263 839221.207883758 624407.992150635 1780841.63779032 649213.437914947 582522.352823212 629324.988839355 1784215.22599445 1580287.1304277 1472502.03430258 1493030.72105023 Proline Betaine 807715.479104493 708478.487355408 1275227.95902344 1675425.26865576 1893435.68916071 1974080.30534918 1740979.94933454 1735593.91272467 1423049.67728717 1731563.25360345 2251335.19210962 1607518.70823035 1210298.11221857 135 5210430.11028138 1418414.89402741 2224666.37096405 2014330.3417074 1886091.12161298 3631263.00313801 3206060.13913215 1925763.69116107 2300097.22431219 3561289.42239673 1854034.66021936 3808886.79724061 1949039.31831323 1933814.20830688 1173132.78576258 2053868.9155918 835166.703808593 3404071.04082703 914877.089255615 1101126.09565918 935125.209765747 2952312.58236036 2371164.06612244 2571774.9263971 2256803.22193219 Pipecolinic Acid 13098.9852795409 17185.6089595946 25295.0175234986 27248.1035133055 41546.4489472656 46898.4988354492 31909.5564325562 33857.6794660646 39376.4536558839 52005.5753005372 59433.0441778565 40332.8485172728 41144.0183284912 9561.76762786856 116461.064484985 47734.7129669799 51702.0854729004 45188.6953250122 42804.5145853272 86497.844540039 64702.6424973144 47040.4698724365 48290.2377592774 81960.8671433107 45471.8113450318 92123.5299263916 36984.31035437 43100.1949176638 34695.4988740845 39636.3915453491 15309.5127418213 67169.3809080811 19132.4913770141 23592.6942000122 23635.4426286011 72057.4310584716 63914.0850881959 55894.6359055175 53375.4978702394 Phosphocholine 1653129.77035287 1944866.27654332 1706197.8712157 1337421.83189404 1398172.1096051 1413583.11761937 1313565.68297272 1345566.34306114 1655888.56085579 1468406.9241281 874772.674084427 917377.472488196 1886439.70590749 345245.253868042 873579.507822861 2017999.70779669 862013.484749695 983638.79309787 417502.732594219 557834.876595123 390603.628878609 423757.626664196 443957.054096421 375897.274365268 423310.059712379 588254.335716816 304832.424817352 1897071.31652296 2494852.27408788 1435194.79600488 2880042.44069814 1475242.23696452 2904970.31403513 3287866.24817974 2566949.24736968 2864914.5800387 1912016.10824933 2786237.96277539 1888191.41305302 PE O-38:7 31430.0532553253 48483.5564942017 24060.766041687 26412.9959659348 21442.501799942 18294.6788027649 28410.7304916839 23148.1376063538 18910.8150991059 17555.3947101822 18827.0485166245 36601.8709415283 12141.0239420548 15207.7906104202 14340.6510997619 14348.7850659561 16284.8993062286 19957.7925043106 17238.9143661346 50729.7756281738 37526.8217711181 14895.6827788697 15903.1038103637 20472.4620259934 18337.1205800858 19240.7359938812 21462.8001082611 55681.5693978272 73689.0844025116 23610.74371241 19441.1024608612 20788.2780311279 15810.3558892898 27822.1716230621 35092.2158960419 16885.3736868134 19621.2153556061 22517.7311900177 22127.2974991302 PE O-36:5 55808.9320005188 58461.6332024536 35772.6846985168 20929.4797402344 28173.9002865296 21141.4516072082 24887.973702179 16250.7674475708 16608.7191166077 55107.3543514862 36961.5278964844 35624.3210880126 32242.456011383 22068.0597957459 56827.993596466 22778.7378336181 44087.0540012055 28505.0362584076 66130.837279068 83814.3212184906 89163.7976355744 40850.1086482545 60196.650951538 31183.8962427368 50432.9328718566 38505.2045335236 60718.7086510315 104675.047651306 94286.4595552368 28816.0615802765 14538.7925491943 30157.3949363709 17354.7481783752 32075.7664877319 31448.7396910858 39286.6877373657 22011.4067107544 33665.3350119019 24816.8389846497 PE 42:6 23247.4898988764 27528.7303187592 16206.5497878661 9739.38127113033 6231.30068062329 8419.37920408463 11770.3453444168 5867.32070474481 11220.5511275216 5993.2633157153 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34798.3207611489 45665.2104339142 36273.3056601232 33207.2925886602 176828.727413166 152207.885554891 1420856.30944647 30580.6030667262 38083.4771087218 29997.497102351 29118.8686139353 41143.3877379155 72455.783722105 68086.8335845408 363450.345620901 358255.667990997 36318.987296129 36690.7416637478 36911.5668662528 36070.1304472641 39637.7748313258 48204.6993057552 150317.871357544 145136.636167588 38382.8804203606 41379.76621098 31864.9542248094 38798.7055500953 163210.311339422 129516.590220356 34371.567342938 37500.1522693732 32757.2785096142 34018.2650414279 PE 32:2 87391.9048555856 44891.7704330754 37478.8138697103 15009.4547929354 14675.8468864658 11007.5940784421 17953.7079419768 15955.3709399366 14756.2283358002 83537.3426296849 107729.239000465 840041.000309509 12693.4654300264 15485.8525656695 8886.82722019195 10460.3246592083 15665.3445776579 30376.1071730684 26373.2812660275 208085.696681773 186255.813133449 6676.00917517497 12756.7865526009 11365.6174279466 10316.2681502718 10432.796040535 12379.4344024627 51902.828326683 47597.0013329875 10856.174842818 12313.4403785802 13713.6033940954 16889.1634436188 49550.6864496317 37845.706667212 12689.0132382532 12663.1755095599 13060.9621628826 12834.3106712182 PE 32:1 1061166.46554355 453316.42970364 387614.088867661 34484.1023717225 12484.1906004181 13307.1326069169 40318.0042360132 17286.2107839933 17815.1824001501 547032.555865028 554220.581784572 8427744.0383443 10057.5614840791 11744.4774852599 12271.303565094 9877.85631224298 47667.4835528898 204063.595790524 197231.113342539 2609446.38947968 2255958.52766383 16990.420820524 30442.4135480864 18497.9435351286 18144.5587306669 29943.454109171 67516.066616076 492340.405524242 391388.653890499 19107.8453082125 15803.2482943011 17116.8225034724 14649.8593137592 504809.867561008 296901.285460865 14007.6468317181 25993.444695389 28815.0809850199 13082.9649489384 PE 32:0 58919.3417898558 59987.7988916016 57547.846731415 60894.8858288573 53801.9820496522 62608.0110902708 61649.8111600038 72699.8799581908 62303.0570907594 81743.2959109497 147664.468213577 195422.931156677 59587.2269465638 101699.282901062 168804.169543152 69500.1315049135 149306.289039917 186806.615531006 215503.489826355 205476.723587921 181466.174162506 202356.337700806 195751.025414917 172043.791767884 212157.673375305 193274.613407745 180557.343475037 154117.461111755 73174.6005731202 179547.652042541 79560.4316578673 103395.566580444 73539.5236145018 101237.870558777 93393.7694104004 72617.5950996399 89111.8477526244 79894.1805194092 73651.3184701538 PC O-36:4 15804.6923433609 19708.2830564346 12006.5304711685 12259.4718677826 7708.45068161011 5949.9489475937 11591.588180954 9974.13998799133 4358.18207504274 13048.2572796784 7143.72749602511 11023.1012639923 2421.05301354217 2593.077409935 3958.49969873048 1421.1098534851 7092.00146331022 10167.4250428162 18649.5535269852 56259.9563560944 60388.0940906524 3946.94518068696 7872.78915914917 10869.2897444153 5053.5461427536 4771.9288587494 16395.3097735138 44696.9792302474 40738.3072873535 9972.94453890991 3005.71838622284 7143.56077651981 2591.09788720703 7254.35083273312 9590.47613064577 5734.07262992859 7154.37631730653 5764.03253111267 4639.15728489685 PC 36:4 4401133.64834287 5510563.798087 3918678.42579352 2679662.17764265 1943929.53879638 1173781.48410066 3562329.37636606 2476564.18638493 774049.186118599 4851240.26096384 2599442.60655901 5232825.3676207 301047.366526894 4996.85427821348 464355.016680947 227317.081430115 1384494.70301104 3459051.58841769 7950667.0711518 21709037.932068 21854143.5149779 387096.227348701 1845764.69830913 2591480.60576591 605208.117606461 940074.938071678 4412833.51792991 16082173.312744 14189964.5682983 2128331.47544363 231368.773484779 2334957.79988753 226060.161249504 1688403.7704693 2926882.62158959 764368.672148567 1394458.85920811 1365808.60728409 1389529.46624539 PC 36:2 593083.576589157 860984.168086395 442662.70894989 312261.849833595 234770.497887894 123026.631307877 409703.276468201 298759.773971695 93521.1380425416 457599.313578247 231308.08559156 468192.931070442 34732.770583931 2588.21470326234 58447.7981295853 27035.0789984894 118942.862960175 312062.426830688 603563.053730126 1792783.79886689 1958990.12550373 42050.4603100357 146273.824789253 216633.653458878 67163.1861672516 77589.0309806671 380243.444889931 1684107.2698159 1742443.66120943 231183.700595146 51860.9262507553 221171.479465477 52904.0867709351 276200.868373261 396257.981478256 97314.5205319672 146269.861512634 175249.369039993 147666.325447624 PC 34:2 2627718.59002929 4089907.13830654 2590158.03186747 1420918.43867197 1138470.14343079 688894.813090974 1942240.68983385 1497740.9368428 485472.835182358 2802266.22942323 1400031.02868735 2540570.32801528 193673.544957764 221.785812759403 245923.451779144 150720.711837356 616677.365864365 1584111.18777145 3953505.30708772 12382034.3605888 12600463.0067246 193768.005275154 821632.861722267 1262763.94341206 306520.749645134 432365.85627401 2130245.4217769 8713965.24327299 9537273.75101498 999831.535616471 174677.189794342 1055277.92225281 158311.671857956 1099232.2529458 2111378.57729346 411620.753473061 792331.754283676 708734.439946396 821244.498059181 Ornithine 1083502.09182034 1058114.95066106 1114709.6318484 970403.837293206 885355.365574814 987475.695091186 1042319.31959261 889841.558793495 1085429.49551467 2006161.76001535 1512727.91994404 2074950.22802986 2202658.08996411 3554147.53169757 1426773.17997555 2377243.7987395 1815168.89532651 1961312.83944853 1123980.7458357 1047188.56342503 906311.036795991 1182977.10213654 1354267.61408184 849598.723531007 1094595.82874639 953260.894148948 1005046.93595915 988801.195477623 939975.469421089 1175828.90833168 1059897.29480715 803636.361069168 968670.74606794 998182.6967471 955153.62642585 884526.714854233 851691.686263725 974122.902746727 936201.856789246 Nicotinamide 7657882.27946822 8409453.49169028 21106151.5569155 15259919.5798285 20760447.1770282 35354651.2388484 15917407.2485197 21354393.6177974 25711304.6923608 9754393.25041061 10891152.1295902 8865239.61597854 6172184.98689465 31063.4332092743 17798840.5893748 7471730.59374489 18302804.3977181 14653290.709178 9126294.92901584 23653306.0931248 13116741.7437175 8577671.82170866 24106828.1869497 16093506.1543984 9719624.01992746 22575870.313959 14837332.2649305 9632372.8869068 8087331.39810636 16449890.8948865 6300131.82903978 19197674.1730637 5373763.94475847 11099309.0986167 7665334.61068995 17027707.7229755 18323112.1387837 21125611.9128056 17148261.6520301 N1-Acetylspermidine 57782.2690133667 52334.793302002 117229.478753876 103493.729205078 114125.42820575 143420.468659668 80919.057927849 92143.7464070436 107974.034650268 139522.929854004 124986.120611237 263454.724812164 42480.5862604368 28848.842118988 391017.995828003 135358.487410126 170200.966463989 189006.447872314 212537.136095886 308917.029541259 270735.611287292 283613.765167175 189914.185907532 263706.936960358 202238.1777034 402402.460095978 184397.066193726 140702.387622681 107450.867789795 148342.579900421 130378.125694824 228758.586017212 76849.7904844969 78743.5192514649 105109.675734711 191213.612934815 190272.441820069 149757.198102722 138462.83742041 Methionine 1958207.14494113 2336151.33327759 4149995.44000322 1551577.75264407 2415859.18795193 2632804.47958032 1642391.57561505 2539685.2468866 3178717.36948996 2549608.88216006 4385859.06529669 1480665.57142349 1518139.70488937 60579.5242601623 7636931.18219757 1583661.2376785 3998949.96151056 2468369.42691788 5606316.96933216 9796292.4862918 6724400.18025653 4938335.63477863 7014210.88348278 7277016.29481811 5269192.16407019 7151039.12046216 4986237.48148407 1621177.06506705 2099331.07062761 1366009.48310547 2370979.82169006 2845374.10575998 2664647.40454178 2694364.82749565 2772555.54506397 3385841.35568823 2064344.8610611 2779230.37108997 2739696.47114172 Lysine 2307039.71856509 2421233.22550079 2247060.38557556 2273539.79388779 2195064.81737985 2196787.70872011 2231774.11048772 2249194.89512448 2268951.97894898 2981553.62059565 2325809.91254864 2376817.30213303 2647886.68646475 5082209.79845086 2167310.5029449 3706504.19540823 2465852.81942362 2417946.33992706 1898976.7680514 1715507.73126771 1757490.63904488 1915234.97896234 2004722.78513916 1746198.04392163 1901687.50591588 1735896.14528123 1990596.47118312 2148789.01424344 2152088.56042572 2290833.67844559 2188187.64737993 1988885.90031163 2248911.31900394 2151105.78327956 2193859.59299133 2122404.41594067 2151484.66392059 2127160.85666696 2110895.59624509 LPE 20:3 84113.468447998 59780.1846989134 76026.467276062 25187.216648346 20528.8605245056 25414.1867501832 30380.1659537048 25509.0275631103 27722.0344722596 59174.1920046387 69935.2821087952 137480.853004272 35468.599170746 27950.8039510192 8200.81460348508 26117.747408783 22049.1342716675 32293.7802897643 69416.4462023621 91338.645705017 80403.3180406495 9869.88429479977 9609.80310168459 7194.67575302124 7726.15734750368 8244.67450952149 14821.6709197387 86406.5705336304 105549.822529816 35501.4857946777 15197.7041652528 27998.6570092163 16761.770092682 38221.5250900269 55010.9893979492 36400.0414390564 30492.7991246337 25002.9013142395 25466.0598087158 LPE 18:2 89489.6331585083 50215.3960340576 69140.4026089172 6160.89298947144 1961.42058352661 5534.09166535952 4485.01177984621 3388.32182266237 1570.41899414062 51417.5828366394 87962.7874560852 97771.0567890168 4984.99340744016 6111.89220367434 9121.67763056942 4171.13069711307 11227.0525754395 13713.1811453247 74543.9659434509 135639.439286163 91327.6182041932 9283.8656308289 8365.74520223997 7516.39238153077 6071.16651959227 7009.53391716002 15177.484277771 75511.8025946655 114098.41815918 6029.77527944949 2720.69701800537 12283.6883494415 3063.20347058105 30655.7411602783 52084.1715013733 7522.1686026001 9216.85776142882 4794.47096237182 8205.36711767575 LPE 18:1 221864.172058899 118974.32976831 135557.425951568 23810.9728607025 17445.9209385071 13662.572272644 29309.1834417725 13765.6182020264 13610.3654148865 117825.396929871 212799.144066498 378752.381525818 14520.6992686462 10477.9820364685 14330.641487854 9541.24860630797 18141.2036816406 25428.3728326111 149370.453408722 330474.662224151 229783.395437561 10790.912193512 23841.6696832581 18503.9740048218 12936.4826250457 18478.7101442108 25554.6024820252 197337.610032257 251518.066332581 17576.0077698822 6593.55378945921 14501.8962331086 4345.30619451901 67453.6382032165 102626.120106018 13210.1172363892 19323.9998840942 14130.9267849884 12780.348366867 LPE 18:0 443090.089921829 297064.18369638 298998.839332062 54167.710006134 32169.1219714813 25314.3043312378 64667.6634066163 34872.2667448731 23784.3365506592 228578.512553253 283040.104718384 453000.975335144 16591.2050982514 6228.77957319642 19758.3029818573 12138.5218533326 27145.5649957123 50183.7441812745 253707.803521271 581373.489862274 450848.030972382 15588.3953535919 32312.931526001 38702.1642442169 18162.4757815247 17604.3289039154 44439.9241357117 460469.223141937 686133.145929261 34973.6737196197 13137.4385726471 36200.7747326813 13457.8785771484 140297.577799683 233790.478646057 19413.3151478272 33914.6710150757 24834.1306955871 32840.7546256867 LPE 16:1 38714.2806481629 20864.1529186096 17687.7415838928 7213.04529309078 5303.62837908933 7021.98867895507 10431.9734273681 7455.05352725221 7748.89751693721 31083.6207057648 70371.6131864013 155090.94815622 6774.14588265992 12097.3596473999 17202.6268249511 6437.47466261292 17930.6782913361 9193.02159643556 28155.1810098267 69981.8108073425 58824.9632076416 16932.1904247131 18815.2158185578 18199.8078479614 14249.7534310455 10992.9585039978 16497.9934405518 27354.312447052 30765.9333317566 5694.55173004147 7374.86733248904 9992.92313877867 2077.09341156006 13403.9953457642 15027.6730137634 5418.39304946898 5684.2023130798 7392.11735037232 9556.69748049925 LPE 16:0 963304.667000366 609021.476056641 564177.892035889 84426.1214604493 53889.7636505737 40299.6736594238 102961.589514648 60045.5494024353 32685.3439523315 526991.776381653 687535.927874206 1203142.17962616 24900.6585886841 5463.42297729491 32521.7924276886 20048.7586471863 50371.7314222717 99937.2416450196 652933.104377503 1389263.29280991 1000810.87897729 25999.5258960113 51064.8734542236 63780.4468224793 30626.8556084137 42985.293118866 84984.120076889 958477.880994689 1442768.0758468 58814.7086423646 21112.2846278381 65099.8623030395 18445.4242052612 306510.905088409 525429.929327576 38349.292988678 65445.0372863617 39869.8775195007 50723.3267445983 LPC 20:1 24376.7862002869 13627.017969101 16563.9231482468 4545.39249301148 3011.9772435608 3919.91393719483 4705.74745581817 3989.12738426209 2869.08197009277 6458.85058439635 13332.4828932419 37643.2820256195 1738.86575231171 2510.6686204834 2372.63298946381 1778.32766417695 3310.94719491576 3333.40183828735 19812.6416770096 24089.1204983063 22645.1248689422 3079.80697179413 1479.80744324494 1979.8459056549 2950.2092814331 1848.13688614654 4638.65772079469 28023.3180148163 22184.8234757461 4841.36500001527 2350.29890132903 3668.72618190005 3043.76177194216 7212.70516459657 10955.0941761017 2080.56818698884 2371.55657896423 1987.81775540161 2696.98522357176 LPC 20:0 18500.9721498566 9391.13121803282 8380.07180314638 2247.67247761536 591.994149169924 2168.21944700623 1779.01346691132 1660.34784165956 1190.51904518127 4234.97235624695 8401.72314912414 24725.0645722579 688.364978462215 1915.32609718322 222.872803497318 994.369457008355 2026.66781113434 2857.67103302001 10797.5974035034 17817.7190603409 16627.3413228912 3165.17197557829 2357.65164881135 1567.41371268462 1035.61627166747 2007.15816508484 2431.22941726685 19403.2107641449 18796.7845748749 1482.25020513152 1380.88022407532 1636.55056336975 1552.21287475586 4378.15039433289 6488.44356335451 223.336036605833 2114.18911279298 1741.18585301209 2533.29493491365 LPC 18:3 126505.405495514 53836.9618815233 70534.6001952209 18079.0341781006 16558.926123169 15872.8899789429 21902.3803176727 14031.0685406799 14239.4383108826 36568.7038417206 102444.045549988 194676.23416597 10466.5508596344 7286.9192397156 13677.5183797913 12109.8432648468 18031.512518341 19924.2950549164 97928.2441609496 142669.143991333 114396.855416626 12691.7370266876 17271.3115431519 17277.116233551 15493.5311802063 16028.989497406 20253.9659891357 109141.379864472 93536.4432121886 16887.3227161865 12033.0275447846 13185.4652414246 11816.1357915802 44881.8273187867 48035.5743846129 15897.5390210723 17026.7252168122 14158.8397481995 17243.6394682008 LPC 18:2 2344101.63728751 1044992.42593024 1534842.99742944 155081.760428009 107947.432580337 112183.036829193 167362.105440735 101368.739443176 84249.3976875914 643947.974092896 1891443.0226076 3822615.41128449 54271.718735199 31030.867207489 65716.6665123291 53600.9173899841 120718.340532105 215620.482797638 1855195.57974829 3339816.15109814 2208566.36215186 62792.1492017211 112409.661853577 117500.636590576 65737.1016823119 90882.3831261137 158881.701125915 2322651.46626062 2178033.9436665 152124.007643433 56632.4501356811 147055.547575562 51745.7487999879 780627.036053772 868823.131417936 78242.9199271391 110744.207453797 91008.0547210847 77562.3218769684 LPC 18:1 1570166.83945255 669245.100808108 796709.82911377 100224.614123169 49546.1759163666 46342.2267849809 111451.742400314 42297.2340524064 31786.5709282226 335682.331668556 968780.93551193 2765385.52553482 18791.3917681961 3666.92928474425 25696.6786914673 18383.2628661804 55091.554424759 155441.331190887 1210868.91610236 1898702.62429116 1527920.82539724 26558.5813964691 48300.1178254548 69109.3455815735 30127.7810789794 39950.9106555786 100807.649850387 1774559.57627609 1423424.40653294 99802.1100698546 22578.0162579574 94564.6818907321 15424.6707195282 446890.067277894 511813.938295683 33109.3977781676 50570.2973926393 38341.0404960023 30521.2860048829 LPC 18:0 9111080.47057997 5864101.5027829 5490422.17727534 799740.857130524 434289.166493759 303244.75174981 890707.841030942 431856.279645325 219343.532348961 2852935.55671506 5676626.68416844 18148121.6498395 138803.763219574 4194.84936447143 147649.581740387 134859.84094516 404610.92936583 1306145.51931344 7667133.69020684 13321432.6370324 11062142.8125312 156403.358030609 321831.44054464 496225.334793961 182130.523994537 248613.125418014 815792.164268965 12252005.692259 12684684.9181424 800958.129320006 162297.06929821 708092.508854509 113929.0314636 2817851.03410219 4265387.42436337 229533.059518417 412528.707110017 315413.675368119 294382.150535828 LPC 16:1 75122.7588446654 27942.6235983583 39475.5369809723 5537.76289476012 2923.14394905091 3514.98912888335 5076.11203355406 3810.87159306337 3322.4023369522 25696.2643946076 63047.8061391448 124534.781240158 3310.25909312439 2022.46682449341 2805.81231441499 3018.30720173646 2399.10617811583 7228.51526242064 55898.9420907593 99882.8094227295 77138.459231537 3717.10648817443 2899.59293853761 4026.01904267883 1679.66757907105 3658.39545848083 4562.42766081999 71059.4060541077 59013.5575453337 5325.08975205991 2830.46201202394 5163.67425572205 3144.51779623412 19694.591846695 21760.6688052673 4015.74435746763 2619.52742237855 3209.33045695496 3464.95447633364 LPC 16:0 8663212.75371207 4900720.02515571 4778109.39456888 603507.411272491 374154.190647979 268584.291212586 715317.826758988 385009.914445084 190827.933034912 4107553.36583441 7664922.09277178 21044361.7817485 123596.620749039 2363.97367507935 204542.213137054 149671.905275116 385622.953094376 1062593.09710111 8882292.21352054 16630612.1368932 13169716.4398436 158867.953589554 322192.21073822 513388.600654083 196780.166397202 285304.036303482 727453.439466164 12012701.4729154 12126449.1265659 629029.985232987 129353.815378448 627165.707413636 104464.102919785 3197222.90779538 4351209.36765255 249332.287795227 472872.643732818 320970.04557206 292302.097976807 L-Monomethylarginine 69673.7833068845 75575.2140032965 99933.047528015 100793.933058716 105443.009277527 109854.112722625 75220.4802271432 109007.402645233 96057.3269922484 124075.919261109 128879.289911865 104294.398532578 81789.8890901798 55454.026869751 148443.527541535 104725.187316589 108703.808049164 108580.894179199 111347.382249512 127223.260572144 124150.598656616 105066.301521866 107755.707733521 128595.192469452 111447.504380249 140037.39153244 98243.3594850161 107998.909697846 106861.939777069 109410.003700836 85225.745343811 129393.755272644 87619.9433458862 95603.9018344424 86918.1389568177 129290.407933472 130435.686118042 126352.423906342 135286.498292145 Inosine 10219313.096077 9662645.14583337 18894214.5038911 17099418.7631819 19999684.9354023 27761313.3080656 18002224.9368041 19267738.4099297 21274211.1751434 18984487.0741752 12869148.4146855 13789153.2064009 14854958.7786563 1043.63439422607 9641226.68481777 16080923.1139001 10776347.783658 17142192.9015298 2403164.68200657 5038399.75729914 3815386.03567893 2581462.53505018 4278082.82961462 3839396.23739684 2605413.5738407 5125762.15544409 3035415.49552026 17934709.5995602 13324763.9879224 19061078.1150372 9958165.64694934 18469670.9733122 10069037.5558188 11745170.6733278 11582015.7288074 21066845.0611274 21867421.8412959 22816670.2478793 20274243.0339197 Hypoxanthine 42377385.3413492 38854208.5802377 78634043.233574 75044430.2675183 80005367.7641795 114727148.728639 77098224.7359468 76241103.8413891 89063593.3616549 64155619.2970083 41124684.3874541 55512113.4854619 49194084.7807068 43057.7282571106 27157233.5056563 52979060.7790195 38238398.3890137 67122612.6702729 8533091.8244624 16538464.624963 12146118.7136113 9125707.99805243 15747801.1346721 12656206.5054668 9218953.45268311 17585385.5821343 11661110.5960652 73114335.1978152 52958675.088061 78784200.3168323 38153164.4804192 73247291.0626094 39563401.6591496 48461109.1316985 45977615.2596287 80194112.5397421 84931046.1651511 90524241.831606 78804145.3587907 Hypotaurine 19086.0129369354 15408.0510790863 16235.8081683807 21765.4540880737 18573.1398566742 21386.4273075867 20587.0055642242 17814.7660647888 16507.3821900635 12086.2888065338 18271.7708757477 19146.0447107544 11928.4848679199 135 24202.2133941803 10979.272965477 15345.3554673919 23228.8783721619 21698.38335672 21244.3098579254 21071.8552359924 18573.5176429138 18020.6457776337 24023.8900707855 16504.0974479523 20882.0654645691 16905.6701937332 24104.8938366547 18242.9005097504 22501.9047305145 14873.5176941223 29785.9710817261 17564.602230835 7218.73355279541 13754.4044379883 16964.5644847565 18352.0301988983 17197.1739953308 17819.5892537537 Histidine 119229.088509156 103344.327193237 216632.926308472 264596.18931427 333743.276022095 347950.442297363 263424.262891175 296312.783675476 240800.108943115 347590.250842956 361821.529393738 295378.839606629 239260.617544433 6631.74393334961 991569.769098938 275770.991660767 386551.663132813 352630.531352662 255664.86064856 633165.025813844 539784.220168702 379300.07037207 413784.980755249 617945.078679139 352983.807779419 734095.622622498 324227.527399415 314874.714236816 216408.834974121 335763.775894898 164086.55070813 602161.282626282 176714.520701782 191888.865273681 171777.338670777 594506.149266114 465137.877511902 460026.573181458 433310.127880982 Histamine 9557.05342169191 5286.40775643912 15318.9205277709 9386.10743170178 15300.5143357546 15040.0354676207 8159.79623077396 10158.1280996703 9472.8255467224 30233.3005667116 42625.8663615722 13757.0908068848 19485.5598856508 43681.9939880372 58637.9909361574 41476.9517207032 40506.2316235352 13729.8997861022 51843.3011807862 66793.9823198854 17749.7197843324 53724.8579306644 47491.541314331 24732.9433532713 50711.0714031679 69878.6107780152 11760.7268401489 11843.1244855652 3166.89283697503 17592.7752434998 8139.40359082029 10208.2654088746 22017.3314454956 12571.6801697694 6839.71834445178 14646.2768007815 16065.3032252808 12886.5897522278 13198.0685008544 Guanosine 1147704.78595154 1195518.49395056 2911451.31852393 2145846.11238306 3016690.8519682 4335287.03952331 2088011.67056555 2615741.70149304 3138788.97681641 3462776.24009814 2953148.88189288 3251060.07668481 2225459.37917956 135 3205857.05452188 2174249.85700146 2447057.96868811 2531567.73164941 892894.845874542 2180764.56639767 1488735.35967572 901948.477306366 1854165.31384518 1650794.78313025 925776.014664581 2237792.65120059 1183560.31133618 2661192.84531909 1944776.60074548 2663631.42550916 1342358.54520679 3448891.12138986 2284663.90300806 1655449.02728455 1780811.4542157 3200097.68808215 3641524.75636121 3358406.93554364 3320326.17962738 Guanine 894499.114307984 889298.816842408 1819483.81361047 1414822.8153689 1870225.51485797 2586487.45292737 1421919.45824255 1736961.19933966 1882789.55285412 2370866.95663882 2341426.46864569 4224931.77851111 1320011.1264541 135 2268634.03082416 1286837.44350952 1772187.97638599 1618721.04947852 598269.061201142 1390197.9279059 976419.357146789 597794.389864258 1062519.18845743 1071819.61952387 612244.964278565 1430393.66258203 734521.167828796 1710190.19865253 1188419.81777844 1687271.57854138 866430.144144043 2033746.70948465 1386535.50938342 1207773.64503101 1209185.37603296 2139248.80318536 2237020.45830658 2039563.83332361 1994272.62938855 Guanidinosuccinic Acid 44603.9853778077 52402.6035207519 85419.0520271607 79519.9981599731 110430.726857056 110273.952403259 74811.1810970459 98226.6358417359 96219.2433706055 86529.2617476806 151585.570621948 93328.2490703125 97347.7968320311 135 145203.212631958 101230.674687622 109014.242795654 120281.485550598 166452.058101318 156104.381392456 114834.405258423 113073.654432129 105007.452197876 125118.474944183 113781.410363007 152209.793456909 86040.2112073059 107437.578945679 104461.189386353 93648.4351677246 83528.7128916017 148994.235918457 85227.7104211428 71088.6218179932 77443.4591039428 119198.519047363 113154.290039917 112816.220171143 103015.337344849 GSSG 278804.946095764 267264.310907532 677838.837579896 352364.621039185 558548.180689697 796329.678549561 390221.989339295 650507.277484558 417527.763530823 3850348.22460962 4055779.51962891 5351296.75402185 2007976.23846942 8383.71989477543 5653500.24813812 1616522.54561054 1340967.8488114 3373384.91491565 7436808.76552392 8575651.52009681 5090782.39264428 2382085.28831036 2486448.30054614 4066675.57382459 3431524.75142853 4887956.46975916 1767380.46980969 1808871.31008215 1979755.76077075 949385.502508606 625056.771708802 5310675.94112281 626226.122957092 2312718.21366479 836329.270496703 2165041.91208423 2992945.45774121 1549653.77989545 2124301.84557825 Glycerophosphocholine 2846951.20721509 2487539.63644873 4873697.45160401 5228734.26797802 6506616.41088184 7362591.17609156 5243635.69394605 6203117.86519971 5254484.45728419 9716765.19379832 12278160.7860549 9571556.80993409 6193855.78850365 120656.260078613 25242867.20721 6694723.38606323 10024130.2072686 7547683.80455738 9911830.1348921 20371171.8376648 13816641.1274111 9884501.78370191 10082198.1689941 13865732.551303 9042281.34019361 20597360.9404151 6298445.24440943 8034274.41284082 5004346.78674683 6417483.67777808 3298921.11971851 13108792.8884893 3582153.86321191 4629183.27682079 3804860.50158838 14105092.8945064 9921574.87306372 10868097.0105664 9185415.12656103 Dimethylarginine 119362.384671463 103613.44351474 138131.06788919 148510.301696686 169399.914112609 175151.836884338 154148.770950592 165457.268313385 145704.111734284 182161.494667938 202919.965664856 164262.435124023 147726.344001342 37193.5290641172 254820.214600525 160166.083620513 178287.20887561 163684.829318634 180197.274116882 279407.01141687 218485.384778198 177202.813045838 170976.327370636 215513.912811432 182096.852938461 258200.826307373 161152.447755493 172360.395984039 150218.756911224 169164.111485138 132538.1498414 235642.446048889 160789.682925415 136522.330896851 144356.135989013 222331.223161926 199973.463288788 204790.689702423 193510.276180054 Deoxycarnitine 558117.027753067 421435.446678192 640922.091503341 1015821.96885788 883232.832184937 927065.233101517 1035063.91142496 847578.52462265 706606.423915986 887367.016727097 1179748.53916408 956743.560111664 693073.161043274 74660.7387007294 1835420.36161833 815907.336389268 1074205.84761167 1112070.33954986 834644.874586288 1010436.40837808 971408.298260407 825764.726753724 816296.629991424 937318.997531371 816705.434290146 1016080.92302217 748084.545788498 1308089.66844331 714732.368845643 1235664.02816188 543625.761956718 2011295.45961871 586339.827729889 729443.133603287 530980.031430458 1697713.60666837 1121224.19551999 1474302.55610123 1046768.64067092 Cytidine diphosphate choline 91409.4503284913 101248.856032715 196392.105335693 199627.658536865 304329.48053833 303072.729687011 206259.256286621 265348.848590332 222000.679442139 458399.926559936 572365.553505126 277437.549774536 334573.987784302 135 1158662.21357837 346113.662966858 443605.037561645 356468.949284057 465965.107707397 881835.4512666 584623.779221434 469248.130015381 455279.209959229 663508.884494874 451203.743278564 938903.645564453 265087.884028198 381804.044898438 283343.787740234 290820.951756103 193058.350652832 641140.344908448 216681.6612771 216705.090572998 217717.409703919 760572.390548582 599387.751955932 573829.270808959 555116.132365113 Cytidine 258034.156737061 225424.471811523 414632.80810376 539254.942203857 602631.481681396 602759.643380737 499408.273882324 532682.865586914 446081.922468018 515604.326720215 367146.638998291 2413554.39595313 339278.942958496 135 1322767.52025098 353298.718157226 381123.266937012 895955.558791016 378689.668116699 1170700.81432471 790132.666069824 411632.53078418 426910.607511963 846626.131157715 388076.591527221 918821.019111572 402010.130990479 760377.480202149 418493.091730469 723752.477045654 326236.576251709 947183.363560547 311793.602558349 385026.455749267 344632.095595703 912707.833278809 727997.967600098 769026.075991211 650520.925023682 Cysteineglutathione Disulfide 7395.12991931155 4921.26180336001 10792.937551178 16759.0644449005 18493.5878426209 17454.0967487565 13415.395875885 13881.0370197449 12509.1644901886 4422.49971204376 205.529687499998 6755.59496690367 14214.3080531159 699.416476959226 38622.6966159668 15768.3523825989 22715.81931176 13550.121221405 2617.14652505493 8676.62643998715 24244.7937895278 25593.6190284881 21599.2338567505 31399.0141957092 11319.5721231689 50997.6981889038 16587.0282363128 32436.7441495972 40552.3132384338 65818.0070482788 24342.8909157867 68160.7487266542 17971.9413598633 7589.96372114565 14354.9597473907 34209.8256370696 40916.8100961915 38565.5900233766 32813.7891279602 Creatinine 693647.11718396 659464.90929834 992738.303349732 1187733.04907452 1197135.87121368 1301549.85186328 1088944.04819238 847798.691528992 1072690.86517413 597751.144956299 670536.856496827 707188.971330445 749276.816033387 32371.6715307617 2362564.32044507 556520.122960144 777469.849648376 598229.324880371 1121693.43003955 2161948.28273755 1632946.04097864 1083697.5111283 1365606.19981909 1982616.67685242 1080153.32598132 2407714.02679394 1066188.79527527 907764.088082398 763368.143116516 968981.167739442 694021.987864502 754268.153046142 739851.745753662 864186.639995483 766896.168344665 971445.384475219 737536.453372009 1097771.49438922 696812.81902887 Citrulline 96168.6862554932 81628.3373434448 82976.60936084 81180.6381354981 89206.0018731079 75549.9182602539 86367.8069584962 87799.9341489258 86724.3035841676 208285.896909851 162913.27608252 168115.661847778 204644.77149353 314034.755707885 190515.633913147 254971.583414123 208885.423463073 165073.882436157 141578.399757446 149736.466123108 139132.52246228 151400.306824707 157813.711623474 138542.798880737 143216.602142883 143308.903030762 136151.109541138 92138.3730115967 71400.2942658692 125106.088197265 73140.4149451905 71830.5746550292 78240.2713426513 75080.3470609133 74919.2764251709 75744.8778701782 74376.5928900149 74186.5792604371 80958.1921048586 Choline 2522319.19288741 3211491.4597919 7307373.65371321 4810485.70770916 7466174.43286844 10838745.463932 4498720.87276329 6809074.79609823 7487030.8752114 7987374.69760669 8893408.03582113 4277623.74617965 6417339.53707747 669431.802534544 12268352.3840883 7594569.80442708 8291590.86267679 4569290.50522346 5339437.59748368 11333897.1982215 6110946.69210329 5270324.94984303 8432169.23626136 6558691.37360514 5070875.87363678 11681596.552745 4513150.91703288 4971092.4521595 5122576.68916635 5515166.23890382 3777945.79177252 7634593.69433261 3909684.51139116 4282416.9416596 4163262.89561978 9055545.01933514 8633233.35804826 8464445.996121 8273288.74156357 Carnitine 13740558.8026824 10833208.07898 20476565.7168902 29616031.1099134 29565376.1691489 32764525.75263 29433273.4488825 28292926.8429277 23231299.9897696 39461722.4901838 48867219.895288 34444133.6511978 27068844.8787024 30487.8981822509 114978420.62118 31292074.651549 43146447.382303 41778315.6115752 41565508.0137387 77071676.9784383 70747998.9253599 41947170.2512415 42228977.3611337 78574962.481073 40174679.8808638 81942548.0140405 37064116.5974859 40225213.5533548 21922209.9479806 38137970.067897 15151614.0703996 71869870.8393168 16314447.7764888 18335568.9760302 17137402.2977656 55694035.8180389 47083567.590885 45188116.5182357 43423087.7372297 CAR 6:0 200583.79185138 250989.7796073 460755.963447755 399876.564388061 669312.328402223 713895.351381714 423263.62388379 614964.917739381 509156.998588134 458734.977658569 483000.605901856 323558.924074586 332679.423139038 135 841014.07925244 356157.122617188 594863.528596925 473432.981028199 354364.063851807 805365.471252443 564300.638835755 352736.968072448 651648.573257324 625477.699679321 351914.675439209 826392.945295289 444045.049452882 379530.476786743 338832.600277344 472876.455035707 233898.278555298 634283.076330933 246182.462744324 366188.554993896 298080.055495239 846191.740505738 701093.618198608 838762.089752687 662592.540135011 CAR 5:0 313015.705259277 317726.370281128 625876.715351685 629978.372787903 875649.752920165 966261.718658385 658096.581670167 802025.139399719 688421.989473755 761334.762677125 800535.121563599 614308.25934851 556948.584375305 135 1669899.07779639 601919.069686035 901181.213127685 840982.00952417 622460.863346802 1322857.08705188 1140853.51282434 621564.379369872 956211.497739869 1289532.56908923 624514.190113769 1355387.81078723 814418.787944337 627797.889936646 477872.746540772 743114.628481567 343239.816491211 1127209.7590379 357470.344931641 430518.063495362 465331.747983093 1056542.74827618 1118589.97254419 971646.107445556 1076559.86553809 CAR 4:1;O2 21405.4809118653 21104.7955111081 26600.721159668 36868.3571372069 31972.9380280157 44181.7077386481 67035.1190866702 42332.2536716312 45795.0732219234 135038.110583252 147536.37364148 145818.649610108 137889.306498779 135 330615.056723512 131899.507738404 126572.233867311 152746.438203369 62068.0692761231 142164.568773437 119439.297516601 85434.8489810789 81813.2038242194 155242.115023681 97879.097502685 153445.761360595 84783.2989819339 134725.51016089 55121.5386323242 113149.487358154 40792.2534401855 211006.886597657 57781.645558594 61285.1114764406 23173.4388067014 144640.00729248 85175.6449682614 134714.590127931 95796.5596564947 CAR 4:0 1653725.10782275 1750055.03522681 2904279.63738647 3474041.89778772 4909087.17246594 4605762.53385132 3645732.95032349 4431666.32329016 3246737.85444751 3912562.73834686 4136100.54645099 2977909.8149989 2823414.53834973 135 9207449.37345629 3085704.46148779 4484439.77578174 3991197.96466663 3303882.28458374 6960013.5202516 5756055.89259839 3370957.666901 4749882.5085465 6611624.63442284 3336801.48569043 7481639.44301148 3737390.26044263 3806283.98695422 2791718.36068396 4170485.51090796 1968485.41254614 6789327.52661304 2090670.66801696 2955498.71487194 2278305.26203039 7788252.83601722 5721739.77136877 6861172.32940198 5524859.34115113 CAR 3:0 1159516.95141797 1202084.45107642 2154172.54776965 2365227.62517786 3316562.76785791 3353200.48444116 2473171.51826007 3021777.27252527 2432279.74226184 3570566.00431592 3521106.31003302 2676542.82868066 2644791.36111744 135 8566908.0310896 2843780.49999035 3669216.62599341 3503280.01285205 2998866.30767859 5970311.0762677 5351110.36100499 3084248.882443 3791860.03966529 6012535.21612573 2968867.74716907 6335910.62446422 3261250.22574047 2752691.0490567 2071860.67345215 2959419.70102051 1443290.81045178 4962751.69608124 1514286.00014746 1687370.45745776 2054623.34899182 4612112.30517968 5256181.60687135 3992765.12873792 4847213.23855298 CAR 2:0 6495335.15978026 5201519.65703979 7455084.22795557 13789197.0934399 14353514.5744936 11907148.9034409 14051538.6322385 13383743.2565877 8508509.59351831 14216481.6857412 15289881.1817334 13752309.5287561 10423897.4806693 5984.35741760259 44549696.506467 11008571.7091728 15232083.5704569 17390584.2850789 14289070.6287966 26287860.4661674 28778004.926713 14776732.9991654 15472394.7676778 32785853.581289 14203570.2544191 28441375.9278087 16303376.9172085 17851186.872896 9593012.12111438 17631575.4690979 6642010.68924842 31987856.9131086 7084544.38348365 9056150.82111793 7502088.33632813 26597524.5917946 20014057.5734184 22525952.4869416 18405485.8086682 CAR 18:3 82564.4241911164 34236.6321603699 44360.7185247497 12509.4225269623 7578.46947988891 8439.77900567627 11477.401711441 8382.41359563445 7751.48354507445 34606.3616159363 63002.6207328644 121706.625913734 9248.74498933412 6488.81841893006 6775.28108264921 7037.38507054137 9192.86106993866 12471.5129472885 42635.2813865051 80863.659352478 67230.9807453461 6621.58068006898 9144.51499894714 8314.39670233153 6229.4507186432 7354.4448643112 11342.0632196045 65090.8630982056 58243.9019011383 11140.6260628738 4057.99481909941 11000.1899686584 9691.79492419436 29328.8344959106 31951.6221154785 6829.91397906494 7851.28010118867 6749.81256976319 4615.74501126098 CAR 18:2 617167.941993836 295974.135079224 404695.922250213 55596.4547441405 38962.9926508026 40345.4907293091 61550.8837183533 38950.8361206055 33530.5765499879 426234.573001403 598691.683208496 1236994.36774078 24849.6472135163 18271.9366677857 34400.2259342652 27529.2928685913 40584.7893842774 68550.3862749939 388729.46136554 815820.71866156 592354.430380005 24531.927107605 43998.2932809753 47639.8208085022 25545.846679718 34441.2627246704 49136.829698822 637123.313539611 595944.037413757 51717.5187178345 27896.0389764099 54552.1285206757 25529.4310514527 238720.964206421 279289.301318039 36723.0184244079 51776.4063409424 39976.7788690796 41291.7545548706 CAR 18:1 1614216.36703821 807074.778887482 1016154.84130701 207507.137442749 109386.673565369 121690.947084717 213766.311256378 130879.200894653 104607.103044281 978790.189340332 1373569.53659155 3391574.16437366 108370.71707373 85517.8158417055 92969.0918916626 139307.66713855 168529.759711975 199969.02396521 1062356.91569873 2375048.58374548 1741815.4485755 71266.2950691834 121573.85738678 127433.588041839 97347.6684003601 122178.432946838 168126.202260254 1714276.39620691 1479994.15600903 199074.47106189 79140.4791100464 139659.920941162 82153.9195482178 661122.33233435 732239.863138366 142280.227191498 160876.656735291 97279.5411304627 124944.58350824 CAR 18:0 509903.193354004 366366.411102051 427129.080116455 80114.6590056151 87589.1953227538 57964.6135268554 109672.317337402 72695.3273334961 78332.10563208 480948.829968994 458264.783792969 1324929.48300244 63249.4975185547 49193.9581662598 57220.602269043 49374.4544101563 89012.1411184082 103216.082421143 376256.932945557 956764.250968383 743847.664068848 45363.0106638184 81235.9814533692 62075.2231811523 50482.1501132813 51526.2736108399 78081.0190891113 654542.4351792 713169.890016113 88367.143407959 62174.2700810546 103941.313890503 56410.5932324219 212386.78573291 357686.258616211 55387.9760407715 84217.3021923828 57443.0290561524 83238.757982422 CAR 16:1;O 24525.7561032715 8009.72490408325 6454.81870709228 7661.70242913816 7521.51462005619 5267.67875808718 6561.94492425539 8264.65466802982 9115.85140319825 11713.2756948242 21432.8158263549 24140.3239660034 8441.76009838868 4911.15664608768 8143.50886614993 8191.77502456662 5384.82643493658 10470.3517009887 19474.4338598328 23100.6679403075 15237.8835663452 4337.40792932126 8748.27335876463 5250.72972283934 7589.46544445795 7564.98639108278 3566.70852493283 16518.2936159668 16083.4391230468 8260.7890580139 6632.44693878176 5804.93363571168 3965.3155095215 15758.6548456421 6962.61511505124 6337.95056335446 7715.7714247742 7270.50963558958 5685.53711730953 CAR 16:1 364046.871759308 120365.215681763 152781.580753449 24821.3276541137 16148.1023331909 11711.5862519532 33624.379703064 16493.3379386597 8962.53117251589 137103.215795227 242257.910476929 592133.602861877 10542.2525388183 15483.5085252685 28306.1131867981 16994.4344828796 17352.2003718262 37519.7094724426 171868.00207251 369363.823389648 322516.844066223 4694.20645031741 19484.4207580871 27445.287772766 7698.21898406982 13447.3067747803 29334.1974603271 341176.823895142 235867.428722656 34514.6721533203 6666.1321585083 36974.2883219604 11435.681078247 104749.689113434 100287.853326416 17530.1415852051 18123.255765686 10536.3828012696 10584.7721715698 CAR 16:0;O 54704.7816130372 33267.6603654786 31301.4940614014 16603.7423828125 17187.1081087646 16806.121 16828.9949210205 14121.2591137695 17465.0202368774 27130.3362057496 55407.8177507325 70778.8000398559 13859.8856478882 12892.8314450988 17873.4455875245 13659.7679517213 15039.995017151 14646.6146223144 47522.02066333 78966.4568187866 52213.561224182 18363.3503696289 20021.3051494751 15962.2019437866 20104.1544952393 16489.81684375 19421.9094671631 59171.1042792971 55660.6696304931 22171.7700406494 18284.3944284669 21308.5397501221 17252.2196150513 33406.161220337 28182.3314752808 14450.926529419 17164.8730012208 19444.9076052246 18766.8213736573 CAR 16:0 1481421.49892307 741247.636501832 919074.12799939 143784.710396454 99676.2737027893 60914.8315017701 164174.408685699 99025.8096259766 42161.2257610473 1059582.38533804 1310644.9761452 3734695.31882641 71640.9023406677 47450.3079476014 77905.2853764649 71052.1068190002 103278.541000397 205416.982459198 885556.682306305 2288543.5057644 1828622.42025934 64987.9108515319 102732.001875305 117467.454512238 71004.6928338013 88292.3264582519 151170.783708038 1957615.42723163 1646439.04593164 148448.927102478 65735.6164173584 145809.663779663 61963.2506949769 459769.030610748 660416.808632874 85269.1032604675 128696.66414743 89797.6081757508 95412.3927044679 CAR 14:1 125203.204716186 48016.9532258911 54833.1419434204 38271.0888218689 34386.235993042 24137.5205844117 46564.7196756287 27662.2642667847 21561.8369148254 62192.73518396 92823.5024295655 152756.135298737 28789.6816282654 22826.3952554931 28906.5338353271 28210.5416001281 40538.0272305909 48957.2552576905 79162.5303553467 119177.436377197 119354.980669952 24927.2019875183 36171.4815692139 40402.3923070679 28091.3960509643 34181.4884145508 39427.6665409546 96121.190267395 86000.311761963 47129.2416470947 20076.3843027038 44106.1383130188 28080.48458432 53828.7786055908 46041.4756919556 31726.8417033692 29787.6542350464 39871.6228464051 23377.8072539063 CAR 12:0 71683.2430278932 52739.5566998292 50157.8964865418 50538.4515575866 47969.2659936523 41269.8127197571 44992.9099008483 42420.1820023804 37573.8742341919 51902.4839854736 61983.7588201294 95819.7542681275 30837.6095056458 24917.3046183167 37265.0467164002 33118.3558615723 39921.2612041321 49349.6836148377 70658.0137333984 99761.1835829467 97802.7281325072 37140.6881083679 44551.0921884766 40130.3909927979 35996.2639781799 42318.9981990662 46782.4279562683 72728.0784598999 60192.3695806579 50188.0747199707 31312.9467123414 47649.4720079651 30250.7289394532 52553.4207375489 70221.9872018738 47710.0279071655 41526.3678203431 48513.4615803223 37691.5388010254 Bilirubin 46238.7574836903 49182.4372437925 25664.4947470775 8917.75618847658 12408.7351932984 35430.9946885986 12561.816090326 11064.763861079 16430.5329534876 85388.3477548027 111777.858444458 44019.5332225952 18149.3287161259 8063.02234436035 35311.572012104 22141.8719071045 32777.2234217398 7484.33025665282 112020.519017361 261378.556643638 198525.398600098 10581.7551734903 20707.5481784282 6652.46350888062 17435.2687080536 11863.6659659109 16826.7615401459 48611.6731727357 72941.055699193 11342.7256147146 23770.8331601257 13096.7159578041 5007.77716711426 62600.7911535645 43974.6589324045 11463.3775071267 50493.4516634545 11459.9151691742 20658.7965965739 Betaine 15207591.2459755 11789523.5286727 15134464.9060137 22900561.7903297 17866089.8914828 18550023.8086683 22588783.0078617 16851239.7936165 15850160.1444553 17075279.0740656 23914803.0646091 23024406.0535149 14961322.2876591 8550902.43891877 45537446.5394227 14916274.4210062 23476496.492598 26559166.2244627 23720431.177191 31528411.3137926 33000717.5854815 24179866.5407966 24265305.6718049 35036616.3988173 23022742.652989 32483618.305318 23551670.7129554 25481354.3116032 16098501.4793098 26400834.7809462 13964359.5113983 37736942.7996723 14782289.4363287 16219300.0163316 12162733.2045205 26350059.863259 18818973.5214529 24982682.0289594 18677899.106107 Argininosuccinic Acid 58443.599263916 85690.4537990721 97045.3474152832 94369.3070246581 122812.33355896 123503.462809082 80539.771553589 114075.801469482 114092.313779663 80951.6408735348 162312.04705835 91923.9223392334 61548.1508828125 86217.2495532225 197971.371257446 182265.519926758 152548.386218384 143012.562360718 147105.340092773 118795.826427368 138713.863064697 146605.708040039 133927.884678833 154416.351633301 121674.398403442 138480.340913818 85737.191356079 122578.32710791 125753.085645874 75087.4649591063 125991.309325073 113452.405442871 118466.081005249 86584.2185341796 75113.6833717038 161622.270140015 134606.654175903 131498.998882446 91098.808010498 Arginine 74410.9386596986 70366.6745190425 75724.3652122197 71496.763446411 88139.9256394956 76530.027789459 68658.4051213378 75386.3159053041 77227.5453529358 134075.479661865 128173.666978943 98576.7725536193 104481.015668121 64890.2877265622 129172.270196106 102914.251651016 97777.2771848142 83737.3701038818 101761.682809906 330641.794109862 101738.663335663 99279.976110596 87080.4241634366 99195.0853479613 106674.289639816 116790.407388123 84060.3835575257 93503.313641983 87225.2691348877 89470.7367519075 96763.3242232971 91711.4179147947 95420.9012984925 78641.7991677549 95980.8967561647 110772.193794678 91007.6437346189 78723.8547958068 89099.2270373229 Alanine 464507.262435165 433075.91438031 713311.89283406 767735.427586898 888223.099572617 944372.758942565 785836.175077087 832625.229981063 758457.223725616 534251.118121643 940423.843052033 781902.675484314 577528.702099686 70981.2117439117 1654257.0955116 638228.007618317 973533.603005264 927752.756042206 915216.190850769 1275724.5130891 1171544.55121567 912593.5855652 1017168.47496663 1255700.87951331 882904.505972351 1383324.10015335 867364.585520584 904909.255578979 710340.04800116 894516.319072845 548488.021153884 1277438.50168387 619607.610641083 568331.227074143 601250.718059143 1088228.32584053 1092463.36868945 989280.282945541 1048071.11522406 Adenosine 651279.340446045 703590.193870727 988463.205736572 509021.674570313 1016488.54045251 775172.060292969 460382.686797363 654637.071727051 905309.098678344 1245151.1113949 451555.40348352 4414345.14737079 721462.934312988 135 426425.692048706 614130.442221924 301118.480463684 1514514.33578992 92306.5931318055 193437.501144592 431041.302487335 136756.762221405 136088.678120606 291571.521524841 106989.880744598 193702.162885132 266050.691852966 836599.880487671 627869.405957886 418720.961064697 724628.235522827 288435.701410278 961088.633539062 840139.475734742 936441.279173706 474577.064810059 799817.255582458 605907.623103638 581748.845027832 Adenine 2899156.68113501 2746183.29262573 3639328.39193994 3916672.28827637 5194845.74003979 4817922.5682937 3601925.12443726 3842496.69903272 3645597.05249194 7948446.15772058 6592295.28580225 8207519.29933765 4544346.47259717 92090.3670844726 7941584.73201196 4571211.72732568 5498671.52752887 5459724.72583472 1924897.49978082 3538812.23953616 2883341.32813619 1732933.28870689 2110697.1495704 2477659.10990115 1676241.20556812 2988933.16305234 1753832.19717856 3880775.89675244 2473861.23656323 3992245.34847314 1895156.35600757 3835085.53909302 1492478.15473828 3349523.31124585 2515282.2632124 4053267.5826571 4131551.63048755 4201128.21694482 3232013.74898218 851.555@3.96, provisional ID = PS 41:5 8192.61197568477 5036.93086089397 7178.19320057033 5165.96157290078 3667.50887465191 3676.15370602416 2512.2823282318 4120.61787740637 4790.48394140625 6689.01725360357 7595.43456823707 187001.449368621 2704.52083333468 2486.99679608155 4207.9121319046 1244.79272916769 2724.59733658338 4577.28402898406 3810.444186481 72916.0720868997 78112.6461111342 2940.19341708564 1608.74392573547 3167.493188591 1179.31669013977 3802.79338005066 2591.04079363477 9199.83610025143 6153.89713241827 3758.17089059782 2456.86570792389 4070.46884805835 3290.314835796 5258.70577342844 5981.39578297665 4388.20795116139 4200.23440433718 3229.89326553344 2354.93812966918 835.5359@4.22, provisional ID = PE 44:12 77983.8461240444 99360.0954601498 47034.7809672794 34914.0762428822 23127.7174983353 22039.4918221025 39911.3469040842 27869.17095679 20411.5178440946 52966.6294033027 14109.1883561335 49812.4357081804 10374.2738582842 13603.7256874576 9708.01595924699 11669.6713771168 10386.8195570614 24384.6664448078 32961.2804874878 85319.4606543631 98811.5343220605 6690.4759265839 7820.60546387852 13776.6184922762 5391.84725318767 9460.97892207741 22805.4391172771 163084.850824944 146937.804252205 27591.1624682441 14839.6191364445 16779.5497175927 16571.9850925488 43718.2855641513 57537.7705699234 17938.329300473 17813.7003952527 22780.8075705428 21590.3217936747 785.5@3.68, provisional ID = PE 40:9 111190.162114453 146218.868547205 100911.832506592 76577.1092664175 90726.2138969726 86659.7823306885 68553.9327420044 93583.8059102173 65658.5172437744 82482.9663371491 72465.7769819336 79389.973533988 37078.1338682251 47317.11035849 66777.9674282226 35760.3327575684 47889.3416218567 72369.5821035461 115420.667341324 186978.745705414 190168.252226135 34312.4980350952 77528.7708985901 80468.6398053284 46459.028054596 66682.6894971924 95939.7742043986 167432.224492249 173923.844334809 64280.6266273499 58746.84476297 85126.4869250903 59143.3591781616 65577.3029428711 91419.0553560181 82929.6515733948 66304.9956853947 71625.9125463562 90766.5594480751 757.5637@4.42, provisional ID = PE 37:2 25564.0348062906 28374.6469247837 42047.9671148291 42331.54063767 50967.8323383093 47267.9357073241 45102.8891861888 49359.2707166695 43781.2422317665 45696.2042924679 58596.0985346489 23889.1531762371 39624.7569963486 427.610116577156 75550.935708477 38445.1684862128 44310.9648835291 36491.4659195945 44291.0489339208 66491.9597911853 43103.8577175083 39736.3391478739 54075.6740368523 52656.1654744129 41134.9800771446 62884.9572478705 32834.7137739556 42035.6034551797 40587.276998826 40881.7686838674 28953.3152933483 55219.6708396516 33669.1735797694 37217.0225019679 30734.814968111 63382.3472707396 46430.7355773859 59907.872444089 48640.4478629513 757.4841@4.03, provisional ID = PE 38:9 21688.7231349609 20911.7947037296 19167.229974977 16749.4735050962 16450.8062128114 16737.3356654515 17684.8093551426 15041.0176739044 19350.5581477661 17368.758978375 12887.1914458618 25226.4029616337 18695.6594241333 4344.34250730467 17405.5034253464 15066.1882295434 9272.03036501433 10099.4847611389 18552.7497877148 23391.7382699109 24984.7978704071 19336.6211511841 14247.1238168793 21377.6335007927 18426.4425767269 19132.7113458422 15300.0392968439 19024.2648932202 23147.4018055315 15723.7154206085 23234.0697826691 14713.7223831863 23500.7010653119 20489.8659699624 24444.7744263714 14571.7756394922 14211.5442396076 17076.3106218956 16277.0972471842 741.5249@3.97, provisional ID = PE 36:3 71822.1199418319 79737.5501914243 45352.7054426708 30444.9572431505 19283.919529953 11533.9257013366 36672.1007172272 19985.786222389 10582.1783130207 41010.9567756572 24724.6196173739 81767.5542015509 3976.94204060316 1972.93696374511 3532.70322834015 4316.73775634002 11510.208708168 18790.6827951661 30201.4575414492 91346.4284247723 96744.0553223425 3065.97153868866 8778.031213974 13525.8771860733 5148.45389696503 6286.53099479675 18223.5171896509 146024.897896427 141133.217102327 22147.8997605133 5169.11106842851 14901.9528142499 7503.49782534361 33986.5310260804 40591.4263296006 10970.2725094147 10957.342002594 14273.8934478145 13530.9175332483 711.4895@4.09, provisional ID = PE 34:4 48076.098668325 22251.922881304 17173.7626410575 17754.4634342096 17053.7674434163 16649.4962343752 18361.5209034936 8264.86865361286 16605.2978694706 21453.2225738552 20633.5284103589 190888.647153532 14025.4051944144 8642.6990335772 11424.0863046041 10359.7000825862 15057.8809623704 19281.6015475876 19536.6625267318 72901.6260182462 77859.004873106 15843.2128058534 18469.5756332226 13436.1682130947 13547.2570581389 9196.52220004606 11339.280294373 16964.341730932 13777.7454630582 15347.9238768556 18050.1730781281 8643.19999669074 17746.0241332874 28942.8602157033 17062.9207476726 18156.3004521637 14650.7581771372 6906.53436449241 16979.8662450027 635.4472@4.79, provisional ID = PE 28:0 26546.1300331345 22083.4590368347 11777.7269871521 10958.7279577636 24019.4677430573 7771.92767391965 10927.5684925842 17897.2660401306 4851.96249321744 69733.2024063111 136390.095479263 12304.5578250733 121043.514685066 12013.9219753876 18101.0119337845 63472.7577538299 58137.6365518417 9857.45807713317 48295.4255751266 105650.197195755 13116.4308886872 226853.697065582 86039.9806660614 16112.1213277511 60012.6213368377 23769.7514265595 12852.8368843536 12751.5596059112 9785.82255292509 16313.9136539306 9277.51562225341 9287.44863285828 12645.4033378449 18365.6254378204 11226.9452555771 24879.3268508911 2560.78364865875 6323.49710574339 8176.74042079926 565.3713@5.59, provisional ID = PC 20:0 13967.9886915894 7082.24193182377 23295.6658042298 15864.6282859192 12647.8133237305 14462.0343107834 10711.2284470214 13678.2294914246 22990.6597845001 13374.0303742065 27316.0253703003 13390.13702771 6024.91581260685 2725.77299809265 71031.4012656555 9497.74123983766 28142.713230896 15073.5491276703 9878.60436267099 73780.9592097778 50297.8470935516 40890.949927887 49071.9391900636 53411.37165979 41868.6302479401 66069.2210031738 40323.4511243286 10744.9384714966 20945.3038451538 11759.2325899048 11704.6414796143 22623.391670044 15702.278840332 17578.1168341065 17054.7719974975 19347.2932279663 15974.352865921 14962.6350192413 16394.3585472717 563.3552@5.86, provisional ID = PE 23:1 5624.09571330261 10769.626857605 13995.3783353348 11985.4763029251 11919.3235201568 9626.97648840332 13735.6487562408 11447.7440000763 11332.0714196472 10124.9019744873 20036.16009758 9242.96110464478 7478.83457987976 1442.21352653504 62096.1381532746 8511.17116792297 40085.3242545471 11147.7590116501 31935.4350435639 26784.4888000183 31491.7318512268 38982.6869675903 42759.2887131501 40149.2307371521 28483.7710559998 86644.9085261689 32209.8514729156 16988.6489866028 16008.4798391571 28235.9140221786 13422.1594058151 48070.6178506469 10292.1359572296 23658.6949282989 21130.4600907898 26757.0692716064 39380.4081772003 18801.5590305786 31522.7048954773 553.3163@6.27, provisional ID = LPE 24:6 12877.3706743774 12504.2288513183 8573.83450071717 4158.10350752259 4939.44549618529 3723.46361036681 7846.57948005681 4862.08374526977 3048.79464375307 15099.5812019043 22524.9471123505 16962.9844988709 4557.00831291197 5391.86279287721 4989.26939279177 2380.6007047272 6345.57163082886 6613.78395173647 25188.9971292419 43599.6645315246 30501.3658437195 6290.94992044066 6050.54377360534 7200.843068985 6739.93141802974 7279.25294854733 8263.29783361816 11811.2388473968 13112.6123613434 3873.34789720153 5125.38525022888 5780.0628957367 6182.55073968505 5540.6471669006 8763.07874372865 3182.48858097838 4960.7280381317 4586.11847348021 4064.87178550718 538.3788@7.87, provisional ID = PC O-20:0 10719.2436114044 5357.35815678407 7717.28380392452 1670.53838503264 913.186559219359 946.023821411124 2935.53921713257 1978.24155908967 1859.56122656251 4595.54317028807 5195.63123040772 13300.0805812073 584.288881072998 1693.79813588714 760.301960983276 774.501247329707 2682.19430969238 2779.96720702362 7463.63531636046 9211.35108911895 11924.3969287567 2879.27329425813 1918.80821266937 2017.40961128235 1399.69854721068 1877.50672958374 2181.0698491745 11993.6380088883 12387.6800657196 2064.82249440765 1292.59116394043 1426.9317015152 1805.65857757568 2051.60865705873 4783.0285396576 1699.42826350404 2134.29592147828 1149.1544469452 2361.22350695803 525.2863@5.31, provisional ID = LPE 22:6 881560.233643676 635450.506887329 832401.944400924 88704.8377339174 75927.5585934753 65963.7061560516 97387.6616365051 73587.8931234284 61126.1935325165 548049.173225663 912009.35190866 1059965.53682468 52760.5363509675 25077.742333664 64232.3599647369 45501.6616045685 74867.5177279053 86771.0348182526 656463.320657532 1532591.95862338 801213.273655091 54598.7600080872 70165.6984206391 64124.3020732422 56694.6861795197 64317.79015242 85688.9121314087 716053.06157074 1358433.56196457 68089.7627523804 45955.7150248413 73142.9880852661 47077.4238845519 348579.431815338 632678.002256851 74294.6400994721 89350.1487832947 58184.8412109681 64373.6562027435 5'-Methylthioadenosine 710359.453759821 701475.176727826 1515160.65494821 1598399.84882879 2064483.30312547 2977306.5504055 1653197.44709249 1992046.0419137 1879945.43092419 1233418.13101327 1958848.35068305 985003.267123871 999698.275934191 135 2499477.93312275 1177365.08849804 2587930.81373158 1823234.54708796 1246283.43119227 2593550.24800791 1607930.45458767 1187890.26757998 2444887.73442123 1766754.89469074 1172846.60224558 2316530.68782362 1579454.98259108 647633.071802811 447770.972742287 1090045.34698685 273347.592927854 1101266.72860739 263611.564827535 637679.890413694 525847.897283982 1039347.06862006 1270429.36323012 1261080.52620198 1015585.70280554 5-Aminopentanoic Acid 2189920.48567578 2287819.27200781 3674406.88546875 3993976.04477734 4596030.25507422 5227558.34622657 4518358.10298437 4164336.79722265 3854047.24232422 5468874.47851172 6961031.3526289 4360590.11276563 4034366.53009374 753217.951011719 13159158.2252187 4372862.39241407 6317256.74534376 5056824.80563282 5524817.3611875 9601592.02972657 7153957.06825001 5839256.32000781 6204827.35534765 7958506.98747265 5284720.90545312 10176100.7175078 4316010.07940235 5182445.52819531 3647160.42938672 5182415.2516875 2687101.19104297 8247369.68566798 2987972.38942968 3421763.19305078 2902656.45548828 8196628.95191407 6434047.16546093 7293342.62345704 5809812.0495586 463.2019@7.22, provisional ID = 4-Hydroxynonenal Glutathione 4624.33298797609 3118.86428846741 4863.5769276123 4834.02939971925 5701.26280828857 9299.75431332399 4605.37886885071 6184.84614451603 6455.34076091004 15213.5853727722 11198.3154108582 43705.9721080475 4640.16844973752 5561.47055622863 22756.570373703 6576.38880014037 8249.49412770084 26375.0365245361 13033.466562561 52258.6872627106 50677.4159100952 11102.0060245056 8986.95357914734 21377.3863542633 6206.37131185913 12172.8402131653 10014.47611483 13037.7512416077 6520.69736071779 6396.0150564346 3816.7848253708 8825.75087625124 6206.83051696774 9742.88899391173 8678.4186488495 17953.256283081 13044.4355494079 19446.264473404 10904.8894042129 441.355@7.97, provisional ID = CAR 18:1-0H 154260.970238525 83020.6302384644 84305.6789741211 40224.6977027893 48293.1736579589 40911.0534652099 46064.1138884278 36124.41230307 40069.3405512696 75833.1126786499 137552.049145691 219078.95193573 30938.8240711366 35717.3058998718 44467.1961272584 35126.4390292358 45566.5461847534 37707.9113529052 123108.325858581 200259.250717041 135275.487941315 34909.1356070252 41354.774546814 36112.1264169313 40935.975407257 41873.8413992919 40750.5344931031 149285.195503754 138283.532339355 41284.6976233217 41362.0636763916 39234.582669922 32468.2095469056 87578.0747933656 80001.8382702024 21729.4023711548 45271.8656239015 35579.7548692932 44157.0574330444 439.3363@7.96, provisional ID = CAR 18:2;O 40900.747743042 9743.7555375976 16297.6187282714 3812.9966833496 7768.4550303955 5339.7295018921 2735.50542007444 4240.24333099362 5454.8941053772 6094.03476028441 34699.1652416077 45294.7754720459 5152.52004171757 4530.3412635498 3356.77098583983 4120.07154452513 1987.95178457643 4792.91493142699 26477.132183197 47403.3202346497 23319.6798190307 2006.32088754273 3348.45996127318 4297.5353792114 4082.70011325073 4518.09214141844 2415.20305688476 32594.0889147339 27414.7409194946 4784.41772186282 4621.1943534546 2969.15927639768 6166.7640859375 17214.1565587768 5498.13453900147 2163.85877664183 1677.97771072388 1546.21032943727 4289.67844604494 437.2841@5.28, provisional ID = LPE O-16:1 31635.8314704285 22742.7599482727 22539.6326801148 6390.09864360048 2938.51991784669 2025.41007263186 3061.97416671753 2164.06970535279 1732.43938552858 15722.1548295746 23863.5382048034 32580.4739873352 895.922274108883 9268.45546209717 6879.44374606325 2156.81177531434 5362.62899395752 3268.92993853757 19334.52940448 40109.5756605377 32282.8778424073 7845.67456298827 8740.1538757172 3290.62004379272 3417.86973107912 5902.84197578426 7655.11216650393 27108.495837616 39997.1496226502 3464.79651229855 2387.86678878787 5995.56304500579 6387.97486495973 11677.4612636414 17820.2855900269 3691.93943980407 4683.68991348267 2727.05007598879 4335.94229672244 4-Imidazoleacetic Acid 137884.358653381 133861.877335434 110049.87415332 115306.449181213 108262.047774841 105292.4738526 110627.202950317 116916.57584079 120573.684098145 409803.001222717 159188.850061585 207165.054509949 410021.532526734 1703172.04077802 145448.438826904 863172.728876831 163551.590668396 180355.493272949 108585.714086975 114354.13656073 89339.6118952026 115903.904719055 136942.776806152 88857.7474355469 116616.760842163 125921.405370056 95871.3557710876 132968.209066895 127894.691014801 131912.031569763 140928.774261475 103481.863723694 151716.781679626 109246.093163116 116009.679643005 91430.0516665344 106032.564448975 100353.002117493 89214.1551926269 4-Guanidinobutyric Acid 168851.387640015 211183.102869446 397115.638977661 335723.474749878 561568.951655884 599012.172256103 346419.480252808 500808.657991943 428934.705930053 607874.632815245 696836.259708802 401121.240286011 397349.854845825 135 1296309.43626148 447529.571703248 591451.404975098 459591.945536622 474468.92849646 1025092.15793231 741312.872576783 486966.866804932 620299.95664215 802290.315443176 456420.850364624 1095418.26350189 426068.256411377 424890.105997559 388185.98820752 407806.38801416 266870.798076416 704277.791290832 299999.76658252 318137.423817626 326024.910485047 879640.934008668 808200.609961913 731890.177409362 751451.005349609 4-Aminobutyric Acid 154255.5188927 175809.793362549 257965.621907837 251435.303879883 314767.682214356 352604.067272827 257009.03680841 303979.439193115 276687.129207885 396741.376000916 321156.724767944 286612.580939636 324835.470770263 116832.547737244 695326.820583129 340072.853151306 414598.66985376 320603.548837647 368983.763313599 622769.589165528 473644.443609985 383947.4194823 404159.473032532 524468.885153442 359433.314235229 533582.726755371 310422.49107434 297718.33919867 248000.530013061 306424.755645019 207449.370304443 476067.652461792 218475.482769653 234301.565317017 226616.310348999 494693.926218079 433118.963233764 322277.96400647 422864.732120727 367.2674@7.75, provisional ID = CAR 14:2 21948.5319817353 9366.93502310179 11895.7637423859 8770.24013098144 12260.9921982422 8474.65899621582 10653.6036995544 10713.9588362427 1438.21265066528 5806.15173197937 17338.8609528121 24335.07952594 5710.79558432006 3297.24617829894 9879.28953384402 4920.37427169036 10487.4723744355 12927.7291054078 18048.8834377747 26761.1617264862 30138.8694412537 6317.34836624908 11420.7783834687 16397.4291230468 8913.16802516178 10368.2767527466 10556.1162629852 25900.5930578766 16286.4194400634 17069.25178656 5891.26090727232 16900.1041712037 5720.6984806824 11440.5904024963 10061.0538402862 8450.96387596128 6282.45648951722 14240.6768874054 7576.5422528534 366.2388@1.2, provisional ID = FA 21:4;O3 or ST 21:1;O5 40092.8402150877 22907.044918396 26342.8227685664 45348.2897908936 22667.0699111938 12789.5976911316 31376.7993737183 28426.1271019897 9741.14772821046 51069.3784122882 42928.2925023193 50349.0504715576 42355.0093574908 12354.7800003967 45816.7111913433 49181.118806427 51541.4489410963 122443.745412437 61533.8509566674 58898.3143875041 60242.3646803589 13108.6061403198 46791.5523017392 33990.6891160583 18069.5927905884 47548.4512044067 46269.9854754639 18537.7924420776 152712.730494749 37212.2780800968 36085.691364685 46486.2588898633 27959.151644093 47900.5502680054 66306.8193030281 43636.6440809693 46401.2578888819 61458.9914244995 52140.786641284 325.2973@1.13, provisional ID = NAE 18:1 153640.305713359 67819.0985264478 507915.059853689 211630.567904449 81943.3585976735 50866.4805216064 133217.388736155 133867.068651241 124376.593540502 34026.6155977078 46444.8882564697 195732.81625824 31355.8336925899 19275.1824745483 50271.7137169266 40587.2620462036 37450.3755456123 75730.8771161523 31327.6045572488 27761.029265578 86565.1910855103 216743.405137571 54061.9484867008 406226.447347105 31743.4498855591 361960.579649467 145724.818694153 393393.146340959 29498.5399032073 85522.202043539 28676.3209542236 89655.7021166124 392769.880316925 62980.1955097656 70744.5603077686 75990.8005268128 18835.4413121209 25853.9594958496 75250.5113597016 323.2824@1.13, provisional ID = NAE 18:2 450285.520675642 135229.71539407 2305204.39210723 630901.629031982 175799.754913058 182434.884458984 353586.90684603 282397.354319194 202909.455092175 96164.2187520883 167284.515550964 598163.083903564 94341.888676083 51697.3340999756 96772.5832910953 160736.567146912 115211.470381418 249864.725225042 110619.377601757 81908.7080942166 282650.924064331 739395.20396178 89850.755259763 1550936.66972967 60546.7335143433 1276792.72535361 333239.449262482 1383922.29727923 147071.502564086 229037.850497832 65124.7098048096 200882.390207715 1154430.54706982 120102.354801208 154114.849926185 263725.632293873 126769.541225532 109753.581978973 94377.1507568851 303.2543@1.19, provisional ID = Arachidonamide 12796.2634299927 2374.56195715332 43479.1139641271 21367.3577834778 11169.6695237122 3691.4243636322 11302.8140997314 10668.2157938232 13455.3327284796 258.516747283933 471.406809127808 12955.6566711731 4136.31908276367 2564.84955645751 4038.73773020935 4323.02539978027 1466.81753417968 11229.4253450623 1527.12368011475 377.836432250977 8867.52101519775 30950.6767739258 839.955874023435 37894.164811895 1951.83466888428 37649.4348560591 16036.7543377686 44210.3718325734 4344.74790649413 7159.67753884888 7500.1568688202 10843.8024559286 43513.7068196081 683.532722015379 1703.4879159546 11105.41571698 2176.36242507934 643.748845825193 4792.50562380982 3-Methylhistidine 78434.4214508668 77173.7508493044 105565.143184449 100852.664821716 110714.93972229 110720.345157227 100036.243384399 93568.5787868653 97750.7095635374 2929074.56965955 439921.010080444 307399.481662475 2329675.21613965 3917530.6740376 333457.36915918 3603047.8687865 268259.130483215 279162.505008301 170254.518369019 223509.887166931 165761.367989746 194174.726171387 240627.381639771 180548.601324707 159512.808574646 226976.550316589 161554.292942688 246109.73256488 120407.311458862 195371.902992676 119370.687831054 173522.893332886 106020.981957703 98326.4216047366 92303.1006342162 125107.055761475 120210.414334778 118287.974476685 109976.025566162 3-Methylhistamine 521638.308859252 527383.939150787 543779.412746398 542496.245926332 558967.906773315 564061.893980286 539426.18905185 558033.704631164 543839.235522217 473794.087376251 480885.510267105 480083.813808716 439243.326845916 446733.722957397 505166.447433411 502496.706615112 479464.07550827 488094.004887756 498409.370384369 520307.484824265 520161.859204011 506299.51590448 503081.602812623 511540.687168884 517073.636802367 542585.323947052 507587.248334656 511652.038767913 525923.165527832 526882.206259918 511621.339297058 522892.488679079 514695.384406006 535240.470536103 530916.993975036 555842.232869995 491758.841460267 569528.077163315 547564.416715851 299.2813@1.17, provisional ID = SPB 18:1;O2 51087.0031033325 55941.0140380249 50867.3317824707 43411.4246575623 43517.7219772339 63575.848581543 39833.7067940063 49911.799407013 57689.8203126221 38166.239140564 34620.138394104 31327.5336962891 41772.4729953918 12076.5073240356 11749.9527645264 37793.9928796387 36292.4408309326 27018.5396412964 34455.5320727539 45206.6669477844 41602.5781737061 24313.2653376465 47067.4468141479 35909.8235466003 27336.8404285889 17980.8184240112 51265.6961922607 26118.3922645874 28263.1415100098 34732.2366514587 22754.0834963379 26045.6372727051 26976.9138024292 25196.8952005005 34452.0873012695 35849.6419901428 26674.4977150879 31568.9571944885 36135.729173706 208.0863@5.23, provisional ID = Kynurenine 105425.538112671 124425.607712647 163572.787103149 132708.901945923 122449.412974182 164666.05098468 126656.421164551 96010.686574951 161573.80506958 113040.79424292 126641.89401416 84512.0956730957 147675.08465332 315999.97265625 263478.519807129 140473.015768555 118077.984338867 61409.9157280883 157497.395328247 296890.536163086 210727.199570312 147196.764378662 210005.037301392 230155.704234863 158224.125270874 295010.228074707 139431.458228638 82665.0226635742 108551.146275879 75882.6926777344 86035.7728519288 60653.8632127685 84150.4323735351 113420.576849487 119229.477242859 96748.0384993285 83940.1603455201 115198.932925903 83484.7571750488 2-Aminoadipic Acid 98600.891747101 105627.603325012 85325.5708591308 84338.3197450865 86583.2118235166 79064.6727436522 81205.2439249572 75955.8815525207 83545.3344797059 657737.158981811 207921.963936645 265931.71344519 995365.654526612 7017510.56869446 101205.006732605 1861329.68552515 161040.772349609 228122.805341553 173340.70099823 88042.8935186769 94600.5902585755 117889.506577515 114204.99472815 137717.490642029 79433.970724121 93126.1510975343 97187.5121531982 91103.2183893432 108840.809778381 141336.97075415 95000.6801785583 96666.0483174437 113269.183885132 73078.6789784851 72515.1531886595 72908.5514059296 62232.6814727477 53955.5874873046 70513.2360610351 135.036@6.09, provisional ID = Homocysteine 5041.51677788543 2759.00415853883 8236.24829492951 4716.77403826904 9821.07999222566 14232.46388723 3158.43262773134 6705.60099650575 7774.96022131349 5944.95169233703 15064.4097012787 6551.50917165374 3640.97067917633 3075.19455468749 45266.8781580963 8471.65170101931 27536.5230823059 10153.7016887818 19164.3766723327 40313.2517975158 16491.3186447449 19100.5227071228 36222.1225955505 21465.4906403199 17916.1522506713 48714.4931366272 10989.3287663574 3818.37569674684 1273.1892831421 7055.69984669494 8571.55403507994 9384.35568237303 4910.34330267333 3080.44838417054 3053.35053543092 14476.8908567657 9736.16717838285 10759.695152504 10243.5727707367 1-Methylnicotinamide 102082.086762756 87117.0674261476 162440.627024108 210042.231218813 202132.433718627 244119.351243256 200332.489909578 184096.951795654 181523.628444092 164155.866826721 227452.368905609 171277.943931336 102073.415158386 6804.23911804193 388668.747446045 111166.759758422 219257.169796692 201117.048171997 193628.109045898 340973.763253021 284101.525902405 196290.907319244 249467.977879091 307631.947504518 200586.382503905 349176.810037232 200636.327436646 200833.778468933 120653.988358795 220429.50995874 89176.0907031862 331760.66251404 85168.716064758 122883.63632422 92426.7810390623 283377.875220519 218832.605100831 273931.584602663 204217.69406073 1-Methyladenosine 135 135 6933.93348260497 11957.5734780883 13992.0413081664 16592.4055995483 15252.3594165039 14355.1507193602 6989.33859509274 17350.1306116944 26086.0614453736 14962.4524846192 3357.61778320319 135 59846.9452896119 1628.84135681159 19101.7708740845 17792.3690198976 17011.4721799928 44005.31765271 31171.4279217529 12146.83794281 18817.7185079346 31690.8312983399 14441.1962910767 42063.4885755006 11821.1403631592 9582.10052606208 1679.41922790526 14139.317323059 135 36522.49831604 135 1897.32835754393 135 33550.9314401856 16339.7982045288 31343.6494315185 16200.7419645995 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Pubchem ID Formula Measured mass Mass (actual) Mass accuracy (ppm, average across LC-MS runs) Retention time (average across LC-MS runs) InChiKeys 1-Methyladenosine 27476 C11H15N5O4 281.114 281.1124 5.68 9.43 GFYLSDSUCHVORB-IOSLPCCCSA-N 1-Methylnicotinamide 457 C7H8N2O 136.0636 136.0637 0.46 20.3 LDHMAVIPBRSVRG-UHFFFAOYSA-O 2-Aminoadipic Acid 469 C6H11NO4 161.0679 161.0688 5.64 8 OYIFNHCXNCRBQI-UHFFFAOYSA-N 3-Methylhistamine 69520 C6H11N3 125.0974 125.0953 16.81 20.29 CPAGZVLINCPJEH-UHFFFAOYSA-N 3-Methylhistidine 64969 C7H11N3O2 169.0855 169.0851 2.21 9.87 JDHILDINMRGULE-LURJTMIESA-N 4-Aminobutyric Acid C4H9NO2 103.0632 103.0633 1.25 10.1 4-Guanidinobutyric Acid 500 C5H11N3O2 145.0854 145.0851 1.88 9.14 TUHVEAJXIMEOSA-UHFFFAOYSA-N 4-Imidazoleacetic Acid 96215 C5H6N2O2 126.0431 126.0429 1.37 7.42 PRJKNHOMHKJCEJ-UHFFFAOYSA-N 5-Aminopentanoic Acid C5H11NO2 117.0792 117.079 1.89 11.1 5'-Methylthioadenosine C11H15N5O3S 297.0904 297.0896 2.83 1.77 CAR 2:0 C9H17NO4 203.1169 203.1158 5.62 11.58 Adenine 190 C5H5N5 135.0547 135.0545 1.52 3.07 GFFGJBXGBJISGV-UHFFFAOYSA-N Adenosine 60961 C10H13N5O4 267.0977 267.0968 3.54 2.56 OIRDTQYFTABQOQ-KQYNXXCUSA-N Alanine 5950 C3H7NO2 89.0476 89.0477 0.88 7.31 QNAYBMKLOCPYGJ-REOHCLBHSA-N Arginine 6322 C6H14N4O2 174.1124 174.1117 4.16 19.7 ODKSFYDXXFIFQN-BYPYZUCNSA-N Argininosuccinic Acid 16950 C10H18N4O6 290.1317 290.1226 31.25 7.87 KDZOASGQNOPSCU-WDSKDSINSA-N Betaine 247 C5H11NO2 117.0795 117.079 4.45 8.87 KWIUHFFTVRNATP-UHFFFAOYSA-N Bilirubin 5280352 C33H36N4O6 584.2652 584.2635 2.94 1.07 BPYKTIZUTYGOLE-IFADSCNNSA-N CAR 4:0 C11H21NO4 231.148 231.1471 4.07 10.07 Carnitine 10917 C7H15NO3 161.1062 161.1052 6.25 12.05 PHIQHXFUZVPYII-ZCFIWIBFSA-N Choline 305 C5H13NO 103.1 103.0997 2.77 20.29 OEYIOHPDSNJKLS-UHFFFAOYSA-N Citrulline 9750 C6H13N3O3 175.096 175.0957 1.76 9.59 RHGKLRLOHDJJDR-BYPYZUCNSA-N ST 21:3;O5 C21H30O5 362.2066 362.2093 7.52 1.3 ST 21:4;O5 C21H28O5 360.1915 360.1937 6.04 1.19 Creatinine 588 C4H7N3O 113.059 113.0589 0.78 5.09 DDRJAANPRJIHGJ-UHFFFAOYSA-N Cysteineglutathione Disulfide 53477713 C13H22N4O8S2 426.0883 426.0879 0.93 7.93 BNRXZEPOHPEEAS-PPSBICQBSA-N Cytidine 6175 C9H13N3O5 243.0871 243.0855 6.5 3.56 UHDGCWIWMRVCDJ-XVFCMESISA-N Cytidine diphosphate choline C14H26N4O11P2 488.1081 488.1073 1.58 10.65 Deoxycarnitine 134 C7H15NO2 145.1102 145.1103 0.54 14.96 JHPNVNIEXXLNTR-UHFFFAOYSA-O Dimethylarginine 123831 C8H18N4O2 202.143 202.143 0.12 20.2 YDGMGEXADBMOMJ-LURJTMIESA-N CAR 12:0 C19H37NO4 343.2729 343.2723 1.87 7.95 Glycerophosphocholine C8H20NO6P 257.1042 257.1028 5.35 12.26 GSSG 11215652 C20H32N6O12S2 612.1528 612.152 1.37 9.14 YPZRWBKMTBYPTK-BJDJZHNGSA-N Guanidinosuccinic Acid 97856 C5H9N3O4 175.0594 175.0593 0.54 7.74 VVHOUVWJCQOYGG-UHFFFAOYSA-N Guanine 764 C5H5N5O 151.0502 151.0494 5.23 2.93 UYTPUPDQBNUYGX-UHFFFAOYSA-N Guanosine 6802 C10H13N5O5 283.0924 283.0917 2.58 2.91 NYHBQMYGNKIUIF-UUOKFMHZSA-N CAR 16:1 C23H43NO4 397.321 397.3192 4.51 7.58 CAR 6:0 C13H25NO4 259.1787 259.1784 1.32 9.08 Histamine 774 C5H9N3 111.0826 111.0796 26.58 20.51 NTYJJOPFIAHURM-UHFFFAOYSA-N Histidine 6274 C6H9N3O2 155.0697 155.0695 1.44 9.11 HNDVDQJCIGZPNO-YFKPBYRVSA-N CAR 16:1;O C23H43NO5 413.318 413.3141 9.38 7.97 Hypotaurine 107812 C2H7NO2S 109.0195 109.0197 2.29 7.72 VVIUBCNYACGLLV-UHFFFAOYSA-N Hypoxanthine 790 C5H4N4O 136.0394 136.0385 6.54 2.48 FDGQSTZJBFJUBT-UHFFFAOYSA-N Inosine 6021 C10H12N4O5 268.082 268.0808 4.59 2.51 UGQMRVRMYYASKQ-KQYNXXCUSA-N L-Monomethylarginine C7H16N4O2 188.1282 188.1273 4.65 19.82 CAR 18:3 C25H43NO4 421.3209 421.3192 4.01 7.5 CAR 18:2 C25H45NO4 423.3395 423.3349 10.96 7.46 LPC 16:0 C24H50NO7P 495.3334 495.3325 1.84 8.02 LPC 16:1 C24H48NO7P 493.3152 493.3168 3.32 7.96 LPC 18:0 C26H54NO7P 523.3646 523.3638 1.55 7.95 LPC 18:1 C26H52NO7P 521.3484 521.3481 0.5 7.98 LPC 18:2 C26H50NO7P 519.333 519.3325 0.98 8 LPC 18:3 C26H48NO7P 517.3179 517.3168 2.05 8 LPC 20:0 C28H58NO7P 551.3943 551.3951 1.43 7.82 LPC 20:1 C28H56NO7P 549.3746 549.3794 8.81 7.89 LPE 16:0 C21H44NO7P 453.286 453.2855 1.02 5.49 LPE 16:1 C21H42NO7P 451.2694 451.2699 1.08 5.53 LPE 18:0 C23H48NO7P 481.3173 481.3168 0.96 5.39 LPE 18:1 C23H46NO7P 479.3022 479.3012 2.11 5.41 LPE 18:2 C23H44NO7P 477.2865 477.2855 2.01 5.46 LPE 20:3 C25H46NO7P 503.3022 503.3012 2.01 5.38 Lysine 5962 C6H14N2O2 146.1057 146.1055 1.18 15.95 KDXKERNSBIXSRK-YFKPBYRVSA-N Methionine 6137 C5H11NO2S 149.0515 149.051 3.02 5.86 FFEARJCKVFRZRR-BYPYZUCNSA-N CAR 4:1;O2 C11H19NO6 261.1216 261.1212 1.39 10.95 N1-Acetylspermidine 496 C9H21N3O 187.1686 187.1685 0.74 20.35 MQTAVJHICJWXBR-UHFFFAOYSA-N Nicotinamide 936 C6H6N2O 122.0486 122.048 4.81 1.77 DFPAKSUCGFBDDF-UHFFFAOYSA-N CAR 16:0;O C23H45NO5 415.3386 415.3298 21.25 7.95 CAR 18:1 C25H47NO4 425.3545 425.3505 9.38 7.39 Ornithine 6262 C5H12N2O2 132.09 132.0899 0.93 15.83 AHLPHDHHMVZTML-BYPYZUCNSA-N CAR 16:0 C23H45NO4 399.3358 399.3349 2.36 7.56 PC 34:2 C42H80NO8P 757.563 757.5622 1.12 6.62 PC 36:2 C44H84NO8P 785.5928 785.5935 0.83 6.63 PC 36:4 C44H80NO8P 781.5629 781.5622 0.95 6.46 PC O-36:4 70698779 C44H82NO7P 767.5664 767.5829 21.48 6.56 XWYIIYJIVUGRQE-AMUBJDAWSA-N PE 32:0 C37H74NO8P 691.505 691.5152 14.76 4.15 PE 32:1 C37H72NO8P 689.5 689.4996 0.65 4.17 PE 32:2 C37H70NO8P 687.4854 687.4839 2.18 4.08 PE 33:1 C38H74NO8P 703.5131 703.5152 2.99 4.18 PE 33:2 C38H72NO8P 701.5019 701.4996 3.34 4.1 PE 34:0 C39H78NO8P 719.5369 719.5465 13.35 4.18 PE 34:1 C39H76NO8P 717.5304 717.5309 0.63 4.2 PE 34:2 C39H74NO8P 715.5157 715.5152 0.69 4.12 PE 34:3 C39H72NO8P 713.497 713.4996 3.58 4.07 PE 35:1 C40H78NO8P 731.5375 731.5465 12.31 4.1 PE 35:2 C40H76NO8P 729.5304 729.5309 0.62 4.14 PE 36:1 C41H80NO8P 745.5536 745.5622 11.47 4.12 PE 36:2 C41H78NO8P 743.5468 743.5465 0.4 4.12 PE 36:4 C41H74NO8P 739.5157 739.5152 0.67 3.95 PE 36:5 C41H72NO8P 737.4907 737.4996 12.01 3.93 PE 37:4 C42H76NO8P 753.5373 753.5309 8.55 3.9 PE 38:4 C43H78NO8P 767.5461 767.5465 0.53 3.93 PE 38:5 C43H76NO8P 765.5253 765.5309 7.26 3.89 PE 38:6 C43H74NO8P 763.5163 763.5152 1.43 3.89 PE 38:7 C43H72NO8P 761.4993 761.4996 0.33 3.88 PE 40:4 C45H82NO8P 795.5733 795.5778 5.66 4.29 PE 40:5 C45H80NO8P 793.55 793.5622 15.32 3.89 PE 40:6 C45H78NO8P 791.546 791.5465 0.64 3.86 PE 40:7 C45H76NO8P 789.5319 789.5309 1.32 3.81 PE 42:6 C47H82NO8P 819.5698 819.5778 9.77 4.6 PE O-36:5 C41H74NO7P 723.5013 723.5203 26.25 3.81 PE O-38:7 C43H74NO7P 747.5211 747.5203 1.08 3.78 Phosphocholine 1014 C5H14NO4P 183.0668 183.066 4.13 16.12 YHHSONZFOIEMCP-UHFFFAOYSA-O Pipecolinic Acid 736316 C6H11NO2 129.079 129.079 0.17 9.61 HXEACLLIILLPRG-RXMQYKEDSA-N Proline Betaine 115244 C7H13NO2 143.0948 143.0946 1.2 9.11 CMUNUTVVOOHQPW-LURJTMIESA-N CAR 3:0 C10H19NO4 217.1322 217.1314 3.65 10.8 S-Adenosylmethionine C15H22N6O5S 398.1385 398.1372 3.17 17.3 Saccharopine 160556 C11H20N2O6 276.1406 276.1321 30.65 11.15 ZDGJAHTZVHVLOT-YUMQZZPRSA-N SM d34:0 C39H82N2O6P 705.5818 705.591 13.11 7.64 SM d34:1 C39H80N2O6P 703.5713 703.5754 5.83 7.55 SM 36:1;O2 C41H83N2O6P 730.5984 730.5989 0.65 7.66 SM 36:2;O2 C41H81N2O6P 728.5853 728.5832 2.85 7.49 CAR 18:0 C25H49NO4 427.3719 427.3662 13.43 7.4 Succinoadenosine 20849086 C14H17N5O8 383.1107 383.1077 7.8 7.99 VKGZCEJTCKHMRL-VWJPMABRSA-N CAR 14:1 C21H39NO4 369.2906 369.2879 7.29 7.68 Thiamine C12H16N4OS 264.1054 264.1045 3.48 20.25 Trimethyllysine 440121 C9H20N2O2 188.1528 188.1525 1.71 19.86 MXNRLFUSFKVQSK-QMMMGPOBSA-O Tyramine 5610 C8H11NO 137.0841 137.0841 0.26 5.68 DZGWFCGJZKJUFP-UHFFFAOYSA-N Urea 1176 CH4N2O 60.032 60.0324 6.04 2.55 XSQUKJJJFZCRTK-UHFFFAOYSA-N Uric Acid 1175 C5H4N4O3 168.0288 168.0283 2.74 2.51 LEHOTFFKMJEONL-UHFFFAOYSA-N Uridine 6029 C9H12N2O6 244.0703 244.0695 3.13 1.64 DRTQHJPVMGBUCF-XVFCMESISA-N CAR 5:0 C12H23NO4 245.1632 245.1627 2.01 9.53 Xanthine 1188 C5H4N4O2 152.034 152.0334 3.78 1.86 LRFVTYWOQMYALW-UHFFFAOYSA-N 135.036@6.09, provisional ID = Homocysteine C4H9NO2S 135.036 135.0354 4.45 6.09 208.0863@5.23, provisional ID = Kynurenine C10H12N2O3 208.0863 208.0848 7.25 5.23 299.2813@1.17, provisional ID = SPB 18:1;O2 C18H37NO2 299.2813 299.2824 3.77 1.17 303.2543@1.19, provisional ID = Arachidonamide C20H33NO 303.2543 303.2562 6.31 1.19 323.2824@1.13, provisional ID = NAE 18:2 C20H37NO2 323.2824 323.2824 0.09 1.13 325.2973@1.13, provisional ID = NAE 18:1 C20H39NO2 325.2973 325.2981 2.4 1.13 366.2388@1.2, provisional ID = FA 21:4;O3 or ST 21:1;O5 C21H34O5 366.2388 366.2406 4.98 1.2 367.2674@7.75, provisional ID = CAR 14:2 C21H37NO4 367.2674 367.2723 13.23 7.75 437.2841@5.28, provisional ID = LPE O-16:1 C21H44NO6P 437.2841 437.2906 14.92 5.28 439.3363@7.96, provisional ID = CAR 18:2;O C25H45NO5 439.3363 439.3298 14.86 7.96 441.355@7.97, provisional ID = CAR 18:1-0H C25H47NO5 441.355 441.3454 21.7 7.97 463.2019@7.22, provisional ID = 4-Hydroxynonenal Glutathione C19H33N3O8S 463.2019 463.1988 6.62 7.22 525.2863@5.31, provisional ID = LPE 22:6 C27H44NO7P 525.2863 525.2855 1.45 5.31 538.3788@7.87, provisional ID = PC O-20:0 C26H55N2O7P 538.3788 538.3747 7.64 7.87 553.3163@6.27, provisional ID = LPE 24:6 C29H48NO7P 553.3163 553.3168 0.97 6.27 563.3552@5.86, provisional ID = PE 23:1 C28H54NO8P 563.3552 563.3587 6.21 5.86 565.3713@5.59, provisional ID = PC 20:0 C28H56NO8P 565.3713 565.3744 5.4 5.59 635.4472@4.79, provisional ID = PE 28:0 C33H66NO8P 635.4472 635.4526 8.51 4.79 711.4895@4.09, provisional ID = PE 34:4 C39H70NO8P 711.4895 711.4839 7.86 4.09 741.5249@3.97, provisional ID = PE 36:3 C41H76NO8P 741.5249 741.5309 8.03 3.97 757.4841@4.03, provisional ID = PE 38:9 C43H68NO8P 757.4841 757.4683 20.92 4.03 757.5637@4.42, provisional ID = PE 37:2 C43H84NO7P 757.5637 757.5622 2.04 4.42 785.5@3.68, provisional ID = PE 40:9 C45H72NO8P 785.5 785.4996 0.57 3.68 835.5359@4.22, provisional ID = PE 44:12 C49H74NO8P 835.5359 835.5152 24.77 4.22 851.555@3.96, provisional ID = PS 41:5 C47H82NO10P 851.555 851.5676 14.84 3.96 METABOLITES_END #END