#METABOLOMICS WORKBENCH jad2033_20221104_155929 DATATRACK_ID:3553 STUDY_ID:ST002349 ANALYSIS_ID:AN004096 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 NEGATIVE 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 Valine 282834.239018555 293126.551092773 520990.090205078 663438.864873046 873599.750722656 784089.722427735 701403.517412109 785173.906386719 627787.15272168 1319076.24374023 1234372.64262695 1158309.92215039 1251329.66508984 135 2257685.79107178 806092.919506836 1920027.6127124 2127229.36224609 1215138.25806641 2327833.27260986 1834456.89340137 1176234.60925781 1685639.41501953 2143672.72107178 1314943.7327168 2304069.07259033 1497831.08130762 1248846.79130371 615799.546518555 1382358.74755615 500059.774506836 1850096.28909424 525876.287062012 610208.747431641 718649.196831054 1413827.91888232 1519016.4866748 1799148.44610107 1433799.34401221 Urocanic Acid 106207.82359375 155054.329584961 331538.525112305 1147465.5977527 542545.9509375 112365.72409668 191863.665664063 322228.150756836 325109.291801758 1433735.16899313 815936.364796974 554657.490539721 1362682.90243611 135 362338.673010368 257844.582118397 204478.354561197 207596.903460513 117005.494364244 640441.166168671 134079.954295202 165973.24549976 177536.444525406 86846.434662014 201795.789840574 137123.937062613 129761.684165039 257039.452013733 172726.40263916 355656.50113225 501263.040214199 108509.513535061 2237983.44906242 170106.635983887 459746.024261719 779370.025733948 41640.2002722168 52517.3386486816 49106.8913696289 UMP 104799.665390624 37775.1545947266 113148.3540271 221346.226933593 391138.823974609 195018.866535646 334669.863231202 240674.646560058 230380.746989014 992934.522820313 204294.210137939 240370.848049767 1286365.7335542 69947.9097045899 200683.079338477 463718.466411133 196626.328874511 153599.163437187 87654.3885742646 140489.624184753 119883.428823822 110094.135938721 135658.844772537 145341.938312034 87029.8789828335 181080.614543228 101127.180190491 111631.154172363 213195.598925781 103491.859931042 153203.215892333 270285.00217041 165382.054030762 178806.253214112 226294.587120361 470443.327922364 330503.778068847 481966.242189941 378939.99789917 UDP-N-Acetylglucosamine 282763.854975281 267836.74553479 505573.370484619 622217.69769043 674276.787056396 759575.334904785 578195.110953796 760731.409274903 559093.510493652 819226.165537964 4816170.70002151 7998250.19341834 929289.121543458 3396.41166961672 12452949.0802978 1186552.33557837 12861975.2908306 17401263.8069689 10099916.1565082 13497373.6494665 12672679.1755419 8533554.5000437 13287082.8650276 14984411.6506519 9093865.32344214 14590969.0319531 11110346.577641 11019989.309679 2094608.43688476 11491705.7354858 1551783.71497467 11952315.7434447 1530814.03282849 1740978.28058533 2527133.84503546 5628189.78171325 5829840.85102296 8177867.5040614 4198954.90208863 UDP-Glucose 465672.855079346 453404.859463135 648533.702928467 824932.221902588 855049.466102295 888255.089689941 757443.009822998 949243.71282959 687940.138519043 1076281.84197803 4906114.12307617 7694804.26145117 1076069.13778076 135 11376723.8507959 1369319.20058057 11359667.5598242 15102199.7182578 9565088.51567383 11867834.8314209 11182453.3755342 7884790.77092383 11788518.2733486 13130954.9956213 8714959.30662891 12636447.8373193 10021575.0373828 10182065.2013635 2211309.91332031 10897547.8116064 1775006.15453003 11163524.6122808 1773620.50243018 2150724.31036377 2630811.5925166 6248074.31987549 5590139.72548341 8565226.11998902 4202791.52492066 UDP 7047267.9552749 7458629.06935034 7349507.72739185 7142007.10092602 7407863.29154786 7128226.6952384 7090708.76291565 8357837.23154956 7143374.12553638 6101967.33106324 9241311.33135864 9199232.69876904 6940794.65360926 8157543.98904419 8864620.51436231 7530162.11138452 9265065.3809441 8709072.14835913 8338385.38248291 8051933.86127392 8421483.71388013 8619990.16040283 8338091.40078003 8367642.22273193 8397478.81989649 8070630.23474072 8702223.84448584 9332898.63488867 8794699.16761572 9034002.33222095 8992429.78956861 9346449.28271094 9040921.36803687 8846686.64411816 9062451.40193237 8588192.79038696 8966621.01440064 9172046.81690577 8306329.32812134 Tyrosine 931766.241402221 911459.384242554 1505701.34327869 1480486.06063818 1382597.59310364 1560534.73543762 1479509.80892474 1371585.60127893 1628199.17722839 1820472.73082916 2106368.88043823 1663534.30548126 1454989.27552185 52585.0955737306 2879328.0739812 1307709.53262647 2448059.28326306 2711220.19193915 1611482.56154297 2970332.63767358 2226947.67512366 1485851.39275269 2320531.23936353 2437673.39301526 1626194.7037558 2662292.47920715 1849083.84550049 1368035.50069354 1053503.92657849 1612827.2073667 1012795.99294373 2223474.39083069 1073246.44837341 1108330.46368347 1110031.37907745 1996598.68033765 2011455.70596875 2289103.91125818 1991480.2393457 Tryptophan 427612.895855469 433656.874414062 595443.827517577 697330.226445313 712203.451464843 707424.01366211 688720.963681642 687492.338847656 695635.018515625 706315.340601563 800734.85007666 621543.100454101 504484.464450684 135 991630.81809961 465852.96684082 807474.534335938 881391.939697266 505164.95237793 959335.135463867 704146.508925782 540903.722871094 760628.768320313 787250.713334961 489572.480979492 865091.949916016 625097.335678711 470828.103847656 515839.536835938 544428.523974609 416747.494609375 800541.098378906 135 500784.067460938 531882.316337891 633867.766093751 719303.575185547 817615.896933594 737582.252419922 Thymidine 45654.9021118165 36222.7369384765 66485.8543310547 96600.7278979493 84184.3717841797 83501.4712768555 117615.245957031 76377.9574133301 67622.2123486328 89901.9375244141 124165.473065186 110668.710543213 20827.8435729981 16234.5958740234 73083.214093872 11290.4666235352 48692.4267431641 87779.4247070312 153207.454116211 130560.538838501 82251.5766174316 80142.6163897095 85479.2815551758 75207.758329834 86384.1118664551 70906.1899291992 88498.7599233399 83168.8835388184 55615.6328564453 99287.5104138184 52762.1343981933 90232.7968872071 59224.7864453125 91925.4434692382 26700.5135766602 87806.1711621094 34050.3114658203 70214.6229040527 24566.7759155274 Threonine 852596.87558252 922025.824516602 1600544.49918457 1660564.86310547 2223749.4421875 2266657.91401123 1650624.9049292 2043152.07212891 1890603.93231689 3511911.25087708 2738553.53455688 1676211.50353204 2735595.2268938 47632.2372084046 2656540.02747925 2558074.21465771 2660088.95004517 2105755.80303906 1565322.14702606 2446039.09224182 1883619.24326105 1509083.6607489 1801726.83313232 2022379.84183331 1552536.67049005 2311511.5070177 1620484.68019684 1813048.02851868 1833262.40250134 1702561.651604 1460143.51902679 2948289.06665869 1536461.83952942 1631344.71979761 1901260.62778748 3367149.57637707 3233320.76900024 3497060.16950073 3498366.78036499 Thiosulfuric Acid 43229.2321855164 42709.1148641357 103520.679825592 71195.2934828949 171293.999114838 156165.270860748 46275.4496455383 127869.779996796 113841.502589905 942205.29029541 38963058.0140253 3021651.96089844 362071.608119659 15161.7520018616 3144179.88562317 852735.719354157 3233027.10195283 1190780.67628023 1161072.40876404 4479272.74043823 2504266.56844524 2569453.36592569 1758445.75407984 1884977.03144287 1194061.82161386 2558734.53726391 1491293.13077057 1387784.18255005 358805.463269348 913795.334276732 754801.473031006 497018.185423889 868963.299078567 1748056.10762772 568617.31547229 852854.402321777 847197.293938598 761793.39274292 772133.987572022 Taurolithocholic Acid 948690.215358986 461686.795011747 504302.388734217 179057.837840694 184945.097424838 30937.5189448128 164413.321916181 677872.441572903 137403.284012347 18798.0280626507 61783.8107875708 115893.76760434 131324.984221982 135 15393.6177425544 16116.0380329314 26652.1375131915 26512.3218326465 100756.28017395 144254.018568801 109267.689767894 15136.3927136908 69529.1019615583 41410.2303108558 33243.4156525609 58871.9714589911 54275.8376625026 128067.969293952 132462.080300418 103018.073383889 95487.5766272226 21838.649809291 62864.3808569996 144214.827955641 84550.9802089664 37381.3447059367 135 73808.9361977183 135 Taurodeoxycholic Acid 1194424.84933167 548839.816878662 694155.638863525 116975.805808136 118808.563048401 58216.1102359009 84771.798477478 142474.185245667 98686.6118527222 62287.3498046875 109588.991704254 330894.932277832 34911.3446412659 16040.3273771668 13970.8398794556 15050.3450945511 17826.7889042664 27371.3419207764 183447.120019531 268476.211261902 220956.563672028 9363.23379119873 24140.9836124268 24207.1729315186 15749.4225114441 34717.3655834961 33419.4285296631 263775.399775391 293519.117937012 88721.8099523926 32220.5241266479 23423.7742340698 36023.3954616699 248848.602705963 178953.370695068 17299.9354629517 27828.8740327454 51883.6115856933 66539.4889849854 Taurine 92041148.2097041 86191376.7223678 119029848.536113 120726950.000953 123014866.583483 131973710.837537 118148963.604478 119923404.03546 122048920.214496 122294490.585204 133067077.221098 112476423.282339 114111193.761128 147051.207124785 157155225.765379 122737700.62385 147090045.670271 131269738.391677 128099991.490485 144334004.164317 123463585.094238 131788983.768575 139226209.39597 125430378.182693 127235011.153839 152657622.519385 113170883.136895 136327951.729803 127309620.345885 132579590.729778 124700692.555773 148858131.632061 110022302.552387 136346673.649552 124303733.428779 149864887.774535 139064992.506321 151056522.900591 134871629.239579 Sulfite 2892688.57520612 2487911.73331601 2053487.85050877 2682115.84651329 2544201.55466865 1422464.03255827 2421695.00708226 1791534.29889066 1884863.73248488 3999468.58252972 719778.3030108 2722158.68977893 2619345.13542271 125861.647066562 790455.056575903 3937210.09905241 1133581.15184882 600209.158823321 809266.127994036 932231.345493367 889945.369084709 828277.964105139 623645.252309636 573671.011642658 528139.570168121 661396.521811547 561344.580672743 3217978.23318381 2284130.47489179 745422.434952362 2568951.2366713 555312.736999014 3203465.24718723 8800106.45398084 2762199.57173392 1500366.09525602 1177574.97391674 1188448.38633564 1143313.47274803 Sucrose 233021.118220215 184989.101107178 236186.129898682 210143.125609741 274302.805611572 309841.830219117 190623.50500769 265483.640151306 282263.324245606 407870.451063599 483357.281097412 448222.28406189 351770.237245484 148222.673917236 463078.987556641 354395.091372314 444335.928447509 479283.896674805 428881.008956909 424432.853596802 325458.578705444 230128.468479614 550069.720656372 326752.408226318 247659.020274048 520817.23318634 341670.815379639 238482.429814453 442944.000263977 292183.122150879 338349.553720703 347457.025810547 395697.058167724 278255.041322022 285671.466700439 611050.130946045 401967.614727783 705504.288937988 419364.135941162 Succinylaminoimidazole carboxamide riboside 2702.18412475591 8979.55726074217 5544.44802246088 5402.04982177729 135 6694.036430664 6005.65044189447 5585.7745312501 135 3959.48292266842 15692.6797882079 19367.8446795655 5179.5026220704 135 12198.0772747803 10543.5436425781 21348.2374713136 15533.0472692873 6963.70499389642 4804.1204101562 3450.58056518551 2952.61051513677 3606.64446899411 9354.88675903311 6602.52218017579 2699.53945556638 12423.831624756 36657.309243408 79601.0673901366 11945.7853808594 45509.0941013184 74611.5575422363 29412.0148950194 5260.14572021479 15913.4659399415 4049.45323486324 46491.4367016601 19299.4989166259 53230.7159960934 Succinic Acid 53168076.3373291 57284613.3351992 86989125.5504609 73931954.6806045 65721026.7463671 96662522.7135752 64376049.3145781 62033665.7436211 82885679.4646602 71061835.7195781 183079414.171309 159872248.215457 56060397.3777969 29567061.9231113 228037818.4194 103452760.210293 203346935.732814 201153295.774564 179004172.161914 213469573.421069 206464876.09108 175583173.546285 193982669.255418 213654608.77857 184789037.205534 226300646.903126 180889732.050982 179875235.175672 153212223.331931 169888201.568234 144709635.605978 221592845.501547 145100669.415617 143302023.589354 160272342.604554 220310468.458043 224618562.693854 232596604.087925 211829446.705482 Stachyose Hydrate 414739.770846741 417264.014930298 665063.78504126 882060.139686218 1191612.49521021 1025750.02515271 896967.715609131 1166344.88783234 841248.111149414 1137285.33235791 1288290.8315166 1225560.53887805 1010157.74924414 39726.3804871063 1962758.19840698 1025231.63302734 1978658.62337158 2384319.83217285 1237245.28041687 2187636.58169495 1851251.77818066 1075059.8497384 2024681.16331018 2083327.93180054 1193664.34737787 2195972.19955933 1677779.55350403 1610102.97816089 1338742.40762665 1608002.31633057 912609.861651794 2579442.3434773 1074497.15673804 1224485.52669556 1087905.33572571 3531380.29583521 2200200.90447754 4117771.3587384 2335426.16666846 Sorbitol 908111.038483398 1174558.0269834 2005194.41315381 1695764.1286875 2119560.56507422 2107173.43424536 1628481.74046948 1789635.72961963 2031943.28951221 2190111.94980835 3237956.20135108 2896346.04275025 2191057.84395581 322594.586231445 2367353.69037122 2791568.11083984 2266531.83419922 2228551.02218176 2180155.05322522 2285927.68250385 2462634.23509692 2511293.63348376 2603206.18145624 2252081.13523572 2138169.35653406 2494012.65815643 3313746.28116492 6343467.98697339 2516920.53533032 2306999.80024634 3203680.96323828 2832959.58267847 2391132.82776611 2193357.18191211 3530793.38908594 2936802.74377625 3018844.58601795 2739148.93869446 3034904.31128052 Serine 511695.028981995 573633.967103272 1032973.59814282 1138252.3741214 1422915.51191986 1440042.65898322 933952.309617158 1241776.08229874 1199188.59511475 2415518.14427911 2685570.56458429 1660297.62447022 2010623.68722772 85739.4988330078 2908699.31694006 1943030.8511471 3007784.79553223 2152855.44046082 1806513.97206952 2932921.0299521 1762233.00833908 1724426.74475113 2135141.97423731 1865026.41082491 1771417.71894363 2518589.65409326 1659089.88260872 1943544.4078334 1525976.31292731 1918041.05533493 1409816.9418512 2705506.60686746 1446741.697323 1432923.97440854 1691536.09358856 3349947.37558362 2613197.58882175 3188882.66864789 2656386.69362732 S-Lactoylglutathione 58817.9122161866 64829.8424417115 79137.0789221192 94027.0119395447 111113.921756744 82653.2424980468 92436.8096250915 95684.3797405395 87418.4868173219 99447.2256900328 24615.1274255371 604482.335504761 117655.274817963 16941.9540301513 708961.299582275 116750.953905304 164400.783378906 2020222.84080487 47390.7645730591 176857.658961304 146767.469898682 120892.984321594 207620.035343445 155224.905623596 72922.8536700439 213863.354818725 125922.895029663 169547.89804953 100968.942840576 183437.485537231 113924.01828949 156644.795363464 99286.1721072388 87435.8360366821 132486.126180878 197355.32876648 164150.928949036 204002.11755426 130064.071794739 S-Adenosylhomocysteine 275772.804789429 211795.630403442 142920.635684815 414941.073246826 360073.748548584 178789.087027283 451611.484977661 382286.586643921 184107.01226059 227564.149940003 197894.828284912 346997.425812378 234338.850028992 15922.2122717286 224376.916557465 310912.707646606 192550.556786316 314012.019841919 456314.943724365 213090.704606812 401077.11026886 299553.049116211 174079.224319031 381839.311479797 302719.420296021 206735.373587952 410551.348733215 407930.366705566 368069.298479614 340889.485010071 316336.151666748 579031.949585937 330071.171106445 411121.907719574 350057.86017273 437778.654137879 427388.370106079 446094.004198548 472314.948914794 Pyruvic acid 221270.633534086 227429.75957991 338254.128459473 340467.752924965 434237.178907227 415170.242549391 323244.014015184 338292.73982576 392621.116157364 563114.642407901 704714.723157959 578814.797963867 598436.23524284 108942.902481894 704798.324659424 552142.167782933 719429.099849731 654689.164420815 563219.68210376 897681.399820801 651379.257766077 568147.603732763 669807.371930037 633722.436476725 544753.591899752 689164.643921723 550470.512742676 528746.301004788 620638.374802881 505190.203417969 406846.26785379 647612.881316183 475306.43317627 473347.626174276 512743.0342122 717397.578388059 691782.042557373 655059.270673317 659097.178643085 Pyrrole-2-Carboxylic Acid 72886.5425812988 98676.7813049927 125596.170447754 103236.017303467 138718.727808594 149211.309960205 100297.303751221 135101.660513916 128958.360085449 132965.888574066 150932.751996643 118961.54021431 94014.6985101624 5992.83592501832 142385.180661621 102195.410120544 156737.353410492 135384.548496033 126610.00323349 179554.15440155 137710.247525482 107231.349341736 138511.341404419 137643.729655701 114915.033664307 158734.613517944 119558.135039062 103590.955248962 102192.311357666 110856.784006958 88125.7649313355 121259.446939087 94051.8904962158 113975.427068176 115830.173567505 127004.453475037 151407.033969238 156643.602444458 148347.882951172 Pterin 124484.092364869 138294.45614786 119124.182305791 120006.451356243 128672.579499714 160940.858429117 153670.215821164 151631.700690971 146726.105600419 171739.993623657 129121.662743225 189150.893757568 180300.186460327 4269.04021240233 92436.000718689 149125.697978332 72811.3585879517 149940.266560165 111614.409076729 87727.9304966774 62687.3688978319 60332.9917280121 77051.7773458862 56051.9473366651 87958.1909812725 42071.8676456198 63177.4283304272 56627.0950537109 89221.5316435895 44353.8195858219 73041.4207194253 25036.5311203003 79672.951681797 91281.7060807801 80201.5996171874 46214.8840371093 46047.6337860107 40856.3954729004 47732.2167626953 PS 42:10 49080.8106820829 37384.204888833 23095.6148099852 23557.6549049015 21215.8329010572 17363.3471817231 25483.8358218045 22305.9322122512 21023.3992869429 18710.6282507532 10940.5477948945 12979.9416808338 19719.3275041692 18019.5390644445 8263.55202732202 18729.0222082691 5895.55614235254 17455.3905096867 16993.2913050253 17718.0482664948 21936.9490613143 12408.9436436877 7264.78313339233 13188.4217724729 14796.9993949494 4200.48845336911 16276.0001246531 9867.79677671723 21155.6045392611 4954.27301522543 14723.0759938393 4244.34133891082 14492.1498364105 13278.2713969481 13255.865337393 4551.40058262875 6727.97992385909 6539.20132047226 5993.3844100387 PS 40:8 33807.2416959572 32876.1181970634 24001.5186522346 29528.9183323017 17212.0115289476 22464.7448306274 29759.9608146922 24109.851311707 29408.6686407547 21216.8018551569 24067.5867315716 18551.0708790746 22032.373826252 20821.9170404816 10286.7520698545 22215.6552824123 8993.7045278635 21580.1828077206 21901.9249122315 28827.8031410217 21463.7911471262 13620.7106696077 11984.5401268005 18332.9537879074 16101.0316472346 8079.7839349365 22285.7027818818 15824.6603680419 28143.9081654878 8366.84365158083 19485.3405091185 8439.17177353692 20956.2727692867 15540.7441560058 21721.8341954999 9512.7706018028 11365.0525667763 11121.7060390062 10208.7189156327 PS 40:6 380595.877619179 516589.13181815 228110.305579311 122974.008807133 83426.1603566069 46666.061936034 157019.764724027 84551.8513744755 63806.7303591249 21283.2578337293 23557.0646319973 55066.2675135593 27369.8024061875 25719.8136984904 16555.2523166599 27657.4526734938 19412.8218136787 37939.1661390786 36443.916314163 102485.569265256 107277.095592604 22211.9483653779 20367.1113405161 33964.0715481579 22998.4352358012 10521.7800482178 51405.4806870823 140007.569810699 188659.208543288 25023.4198307681 23433.81265026 13814.4483111517 22839.5770414734 76976.3421900978 68077.1227493448 13363.6164781303 18703.6156265471 17281.699558629 16614.8002561974 PS 40:5 89882.0756089592 110457.030320545 46963.4170483227 30552.780284626 18169.6211543355 8435.8707905383 42893.846587635 20052.9972994051 17171.2660241075 7399.09534296823 9902.5029157996 10375.579488468 8459.25962081907 6861.39342370124 3607.06623009968 6051.5371800995 2777.91371195865 9566.79258222772 11549.0730120735 23593.9339467707 20153.9060016026 4695.59482740763 4208.81420496346 7877.08799949382 3961.15333324096 3158.11086813903 15841.9522424228 27399.17690151 38181.1838673344 4545.22328063967 5486.23462400414 3328.65234220315 5080.0881602478 11431.4026848097 11899.746621264 4228.25068528673 6182.75948632144 3010.80595186591 5087.81583998321 PS 38:6 154012.932609745 243155.547391071 126133.896600882 81826.3587914114 59979.8105023308 44416.4649069076 91157.475761386 66463.8096686936 58159.1801783237 37386.8769686022 36939.1256954952 44377.1032235728 36834.9591534915 33522.7228666201 19208.5465692639 37126.1987211886 23751.9073520074 38880.6174392853 30224.8083419943 63037.4672312078 48006.4721930504 24926.2992471209 25951.1653162689 37364.6138380343 29564.6014017744 17957.6524603362 47131.6009388227 64788.4077270079 113021.422217847 20309.8678219955 30108.857904563 19152.4094383712 33073.1780230632 50885.9153892262 53649.5142852517 16619.8703441472 23914.5567860262 19084.075235343 25800.0615099997 PS 38:5 70102.3188583202 100043.483157668 56921.9185757246 48628.4412685323 39649.4054557762 33299.5701695676 50900.7961014056 40317.8278517132 34898.3199864387 29785.9703414698 28074.0598451059 31220.325895197 29469.0377875626 20914.5600826001 16962.0989882054 32032.2490621228 19553.5055478849 31884.9190380168 32529.712176388 41735.6449095316 42089.5556161852 26197.6337513556 19710.8556378936 30157.9077191472 27461.7294161408 16233.8309524374 35229.4168716564 37786.9207097139 53809.2249286957 17267.1928361125 27329.9882829218 12120.8600751023 27097.3770691049 28204.6886883325 32325.8499886579 11726.1989509683 18251.5327828667 19058.4661532486 16994.3276892201 PS 38:4 541867.171799034 625924.786864777 259048.836177067 168039.973477166 98307.7893752451 60729.6651935434 205306.843554816 102042.762756279 71747.1231049023 29064.0358605068 27817.8275665817 62375.6892641545 30591.718032429 32056.927880415 21990.1430221553 28912.2780439921 17561.4825739343 39693.5553902966 45163.6023365607 113702.774976836 124431.293252192 21798.5728027887 26528.5476005545 33612.8246354246 25365.7507596373 12782.5619798141 64557.9172001896 203365.12060874 244992.978999304 35282.8056099115 26470.6327795067 16879.4644984835 27486.1104242492 97997.9076413403 80131.0282820663 11802.4265394235 23878.1078762391 18973.9497395389 20018.4602066212 PS 38:3 74694.4442400551 85363.9153721552 38365.0402245564 22732.019825068 12942.5108319025 7085.78801406857 27957.6395702658 14326.8889384155 13283.9989527703 3687.14322715761 4033.53664165734 4328.8327701621 8991.11961170579 6182.25675052498 4266.22818661951 5197.57282497691 3688.40501424646 8684.71427061106 7607.77091619585 15465.4829600489 18697.115426106 2716.85943344116 6567.99753593493 7549.6433521986 3924.78650102641 1741.06536500597 8485.91346455073 28060.2430156927 33803.5052268288 3294.71703994753 4556.27833823847 3808.99007395268 4738.64445029209 8074.01291714882 10771.0965826824 2077.5863871765 3574.6391373682 3237.26681544972 4112.55010340404 PS 34:1 202895.523468414 138005.442194857 99283.3855143218 14986.3357012939 11937.142472229 6544.67623231507 18753.8542529297 11016.5914463806 16959.6428557434 4909.54183660889 3445.94415217591 87117.0038985596 2133.32719224107 36486.3610853872 135 1251.271590271 1749.75474792481 1821.46018525696 3693.42254013062 4735.77292554771 2229.88800796508 2563.508671875 4274.33969268798 378.683007812496 2653.92826338196 479.737793395996 2592.57965805054 3921.6833682251 15399.7585656738 3273.9161807251 5312.1268182373 401.009595642091 2997.93272262573 41128.7197873104 10900.4532839966 135 429.236404724117 135 350.830173950192 PS 34:0 2502448.35996481 3724719.94362216 1932344.98422748 862485.861241064 540851.600381792 291554.782708191 1099976.53678263 601451.140292807 347048.934919431 37370.9741907515 35666.1540103702 130444.478119352 44573.0198447275 28377.8791040497 10864.0127754211 25664.6382544022 70671.4661254883 57243.3248204956 62166.4596687164 282420.885278534 255530.803599629 30991.3316068466 90220.7590512084 60399.6511119454 23985.948572937 13611.7759729004 175811.093586608 537869.651211975 753450.384766956 241398.495395813 31837.2330030877 36224.5805144524 36641.2018749847 412616.232358582 260939.031209348 26792.5529555743 36121.1416326904 57903.9243433537 61045.5166433511 PS 32:0 139294.575516338 104170.022845425 73034.5891903079 22083.9576808167 15887.4549249268 7254.85335391235 22280.8056228638 12355.3725093079 17082.3040211487 3578.84759780884 2413.90628793335 83671.2058379017 1374.51541494751 37898.3061674189 135 1371.76837371827 1452.79898986816 1130.98044726562 1178.68587265015 2328.31569869994 2572.65949569702 1212.86929077149 2673.44583976747 3199.17617919921 1671.39067893982 135 3932.21233672548 3579.38288703919 11530.0163194885 4165.81861958886 7017.52184933472 135 7035.15966117859 28667.0745064545 8240.40243545533 135 426.544062500002 135 336.289473266603 Proline 161925.11831604 193147.519131775 130783.434020996 143136.965860901 170842.345239868 124678.976338806 170078.3259245 225238.481629455 133759.538171997 40229.2637005615 28139.5354492492 26441.1278744507 49676.789583435 37171.0005119324 28442.9341695861 37000.6966859283 27783.0412075806 26117.4827474975 34175.3127965699 22802.9427497558 32113.7214695739 28484.0620384217 25313.3500716248 30617.7736061707 29628.6073075867 21492.1997409057 33827.0064649963 56564.6836472474 126034.194418518 42278.4846914978 86163.3574765014 57148.7818008422 132384.463961792 74489.366531372 80479.7203883667 44133.1314758301 48907.3607709656 75174.9803485107 53023.3366555787 PI 34:2 120445.428766203 134501.736590553 103553.594710052 31906.9253494263 18312.2274443054 13946.6705010986 44388.5280078125 27371.4776522827 20848.9163600159 5338.68504074096 6548.30082514657 15364.5576167297 4895.4960482521 13084.9017148371 2343.08182907104 2251.35906219482 1029.31262115479 1590.4154663415 4124.46414352418 3024.65029617631 3805.9801235962 2787.14573802554 4803.73766085624 4338.37393066407 2933.53181155157 3024.2312940979 2125.39885787964 27971.4581383913 58432.9657003784 3313.92967383326 948.108074340824 808.158931579593 1387.53445358276 19641.528983551 15125.252053009 823.29727600098 390.10583129883 135 468.078510742189 PI 34:1 185514.152811794 233460.105441832 115525.567369806 70894.3957415133 46729.5749390504 28513.0441023655 84968.4523971434 47263.4250898876 39289.411482909 17515.2258324585 20222.4768138025 30957.3592427335 17077.4889084446 16056.5819063558 12383.5870841296 20596.9979125338 8890.86723706626 24405.3854946628 23154.6412544098 59868.5242278004 58770.5924692869 12263.9497968798 10103.8625613394 19493.1376716661 13713.8987749696 7504.2016074524 30640.126983036 74417.6230707145 96677.0097826567 14038.4033740597 14394.3921474457 6952.5676597507 17021.7515692661 38809.4739590249 37272.0196864863 8001.15929512928 10575.7963749643 11954.095238692 10591.9765672212 PI 34:0 32993.8429534602 38102.9488316338 14720.434823617 12533.6871953797 8293.88779564978 3412.43484571696 16528.7660347402 5470.22214139079 5415.29023284913 3375.96588251901 4495.59539797688 1516.39442415905 5584.52652610591 1512.30102107595 2185.94093180656 3105.32317667007 1162.6644231708 4794.9684714959 3501.11053127931 7764.78306869219 5467.90223969176 2270.57923123289 1322.87500045776 4378.45177941894 1565.55822723388 1565.92220077514 5870.27263117432 5076.25540343048 10216.8824669311 527.531628189086 3019.09562139822 1361.65080407405 2253.01626190184 4507.32319096421 3174.64649414062 2861.41766008806 1932.82683354616 582.077368469233 1788.21587329387 PI 32:1 95356.0319636497 133056.075384848 87626.3479074555 59704.4642661467 45506.8333150616 35966.7733744512 65427.6003977867 49954.5760604534 44031.8588182992 31766.5036633527 28707.3134094696 38644.275546052 33870.7802786317 32752.7774976249 19194.1555966227 35902.7592249343 20803.1526972838 33984.075817998 23855.5619653704 52809.5308715687 53663.0298070774 27053.1946502738 19716.0799422576 31758.44719979 29086.015755739 16150.889511914 43385.6576101108 55578.9498339691 72406.706057436 19257.3565960896 26227.3259680946 14732.4083853204 27882.9803430261 32534.1101686717 38986.7903996587 14414.1686074746 18496.7455016415 16943.5416688769 20011.4226287711 PI 32:0 373146.482211414 442050.823528908 163610.899606844 126676.067237876 80584.0268524585 53775.4063497248 154884.892251407 81483.4888436384 63223.8554173057 37511.1263624029 32756.5224288762 53819.0367404957 40158.4027448332 40548.2114213981 22447.9707152548 32633.3050516949 22255.4465531449 41915.4677025475 42789.7144185853 91095.0782045364 97360.9849268312 26283.3811432829 26885.5751892547 40444.0688730788 31806.8430863266 16129.9788583133 57034.3616590209 147016.987819983 160949.263678887 28024.62067487 34413.7163343101 16256.9370636277 30544.6734194551 74906.0673201537 64937.9458800068 11634.9988144427 26435.560799561 23551.3857431705 24226.9714976759 Phenylalanine 1068796.4804801 964729.057306518 1724972.76629614 1854398.73844787 1742488.23705383 2085903.22761444 1961441.81741516 1685369.23602417 2030802.32348907 2185992.2165719 2718685.40801911 1856531.6871051 1642886.90470886 55471.2310218811 3584855.65725372 1563264.63957367 3035466.45720764 3146491.17498822 1809246.23970618 3289046.38075806 2324620.09258301 1730609.03341217 2792472.53087158 2698468.2205539 1780408.03029968 3088185.61667731 2143794.65727722 1587070.93348511 1216760.0030144 1894492.04479883 1164280.11708038 2641855.22703333 1272871.45218201 1386250.34319153 1322508.9074632 2339349.50160351 2252428.30344208 2666362.17975677 2287211.72307544 Pantothenic Acid 666062.322850079 513442.657111834 694354.012670126 1075561.54630521 903821.263431316 902083.405352412 1057978.32156312 876391.362581492 817041.754006188 1035967.45610033 1433297.61039533 1447874.81420061 903223.652117526 74231.7553887381 2111741.68318475 940924.385778755 1604473.68953268 2526848.95534424 1468894.85991119 1892165.13563907 2366131.1833602 1485120.72811371 1335365.15420862 2468556.30810208 1520985.75800468 1661764.01069792 2036024.6835498 1393546.50347107 794062.976077251 1436441.78851025 770975.757597435 2288944.37657908 992540.242413689 794959.263457401 766475.938021957 1690894.44183218 1405914.65704795 1818177.68735857 1365949.2063103 Oxoglutaric Acid 846379.347216797 876306.943613281 1076347.99928711 990189.01409082 1087529.75350391 1144337.38925244 888998.894673828 1049077.03830176 1099124.6453418 793054.735170898 1070061.77635156 943928.697329101 504236.528469238 250924.986435547 682257.024449707 681709.763783203 897105.615411133 560433.920529785 710891.002731445 757118.200971192 569658.352246094 569956.783256836 621895.215283203 467678.504147461 622487.761616211 807793.331267091 567446.697732422 1003974.67843359 1632892.86990381 654087.261517578 1520640.24817773 1024423.62884668 1595062.90480762 1543444.73662207 1516417.26388281 1348883.15363281 1414959.45369043 1349450.75687598 1556900.46866943 Ophthalmic Acid 606287.08088562 758750.68280365 1299528.3977063 1021752.49349182 1542139.54537604 1694963.65736969 977658.925501709 1085621.43821503 1412278.23164105 1155857.42474127 1970120.76430908 434967.096718872 1866131.1331311 3099.6821914673 742624.884689637 1786904.55473663 1210414.2644281 335096.890060547 231015.613248901 391772.469598694 313104.492634583 273617.765793335 346425.267901489 352517.433236389 246686.824201111 407686.13916626 319850.722753296 724596.952472535 2473794.94202576 303874.285775147 1994223.42235779 2622571.00859979 2023826.80337305 1674004.67378052 1937198.17612946 2473237.18734741 2820967.62229431 2654657.18461883 2962916.24864929 O-Phosphoethanolamine 12409.8170886232 11904.3653479004 72736.3022229004 90231.4909497068 113245.994572998 114126.024605713 95669.2179345705 18744.2672973633 86206.2473948974 227239.828079712 280505.213416748 231894.856976684 157080.977538452 135 464432.690305909 185744.026456299 415009.891579346 421688.783034423 290686.167978027 470745.342244873 385095.47029419 266185.323281982 395317.117077637 444159.415938721 279403.610261719 520227.341249267 281717.935012207 302206.858653565 201874.25418042 310043.139780273 137739.97731836 525742.201459961 142178.385568115 167752.387193604 185005.056816406 547490.435322509 439211.400369751 598606.088262329 416054.045562134 Nicotinic Acid 14624.4297149658 18598.6315792236 19555.7741190982 22903.0882564671 31331.6050578003 35723.9688429113 24702.6194007981 46049.5793843384 41792.5344078736 32416.0193099976 28704.9044083862 34999.8673876843 24878.433272583 135 43035.7168011475 27725.0568902588 43577.9781976318 46240.1744130554 43403.4223184204 45520.8760247803 28303.4133112101 33616.3902514038 40596.5525820923 41715.8295462036 37536.2640645447 39669.7540585327 32550.8827420044 34094.9298156738 21951.3295332642 30378.281506063 31579.5164819336 31220.2084027099 26287.2466668701 26369.3087817383 37794.8413770647 46946.2962390137 30074.4525681152 41150.7804568481 41112.9582418213 Nicotinamide Mononucleotide 3942835.93530077 3797831.91750001 2686165.20582032 3359217.9445625 3620096.87795703 2374543.03097656 3603974.55854296 3531841.10867578 2950804.28098827 4536985.41362109 10998133.1721758 11463557.6498067 5057370.58138673 5134501.87967187 17837760.8870899 3777836.9766211 16218759.1315664 16753588.5367246 13220496.6015234 19985780.0254297 16906424.392832 12130222.7925391 18661167.6118457 18077907.6511621 13113867.6033691 21570830.064879 14067515.4422363 12846657.2856894 6027545.74337891 14333416.4243652 6770865.82801172 13973096.9607148 6912349.02337891 7471047.14328124 7797725.54816408 9444973.30453127 11811379.3138086 13156967.7292344 9120240.57503907 NADH 20072.9453504945 13310.7257917786 11316.281268158 16070.4642655945 24677.9975801696 10151.7565338135 14049.8720237731 24835.2833215332 8558.74811248784 55783.6868928528 63138.7771469117 12923.30328302 66057.3614131165 8616.66263693237 57603.8795819091 35273.6972055054 61892.2418813477 42640.4503486634 26962.2870906066 48104.8162054443 29008.8375456085 21676.6775780334 49842.6179499207 56696.5228841858 23501.8342901612 52428.4606259155 25083.5898408509 18868.2415396118 15138.2478607177 17634.2284684754 12567.0459076844 59661.6789875794 17218.9792725983 14216.090648346 18331.4842147826 71751.7080621338 51039.6827052612 87646.3892283325 68981.1788728333 N-Acetylneuraminic Acid 1443969.30314636 1353480.32793518 1364175.31421997 1345121.53383643 1689360.69114099 1777517.35468213 1289557.32076184 1656470.9754176 1422510.22059033 2606991.01869385 3550598.86327978 2934551.69225586 2541562.43559326 32633.8154211427 5725560.17287109 2445809.35558411 6000506.70986719 5228358.24059509 3846650.4279419 6695181.21176844 5308238.91589929 3727388.87847217 5678078.66160449 6735062.98632776 4061159.05414685 6963342.83984961 4276719.49271192 3217171.60470801 1835251.16954529 3559113.19267578 1592503.08796582 6116752.5548584 1863743.85839209 2127272.07364136 2070683.80264893 5695410.13952344 5262851.90259228 7371049.13389209 5548236.21567261 N-Acetylmannosamine 972725.491289551 1046562.44121436 1197345.67551764 875998.320184265 989129.927963012 855556.456925293 905144.622373169 971676.82301419 1167680.20827078 1806378.04360226 2194848.81869678 1037870.7506394 1633557.18455255 31087.8826454467 3226804.04330792 1300418.76506244 3001361.77593909 2445816.03663995 2283616.31419574 4559017.49000985 3124751.01269696 2048638.17478454 3117240.66696619 3984290.57590405 2545893.60495526 4253303.83472028 2151500.88944916 1258209.13670837 1093534.03995251 1321907.76719916 932540.32372583 3125050.94293286 884022.602462219 1034636.45766455 986304.851863342 3867254.35180347 2627475.11417847 4671995.70864563 2756541.60289526 N-Acetylaspartic Acid 22205431.1877925 22901927.2708569 20267948.3813052 20770232.0713062 20668937.7227388 18626327.2396655 20437261.3714111 21494901.1526133 20347577.3594272 8473974.00129004 8773023.68047876 7646109.60449536 12019684.1867778 13554437.8758242 6106490.58579615 11043625.9820508 7053999.23722363 5200310.96811109 5194303.35672632 4049132.21752808 4632322.61436646 5638201.2335647 5000200.45231836 4349727.10719751 5662632.75481812 3931815.99882324 5645531.59042359 8795497.91131739 20611643.0289131 6627066.38629346 19376790.7218926 9719575.60349536 20352576.07979 15663235.5232178 15189592.9538091 9854482.90822021 10985647.0444253 8583597.42873047 11181593.5765649 Myo-Inositol 1985305.62328703 2117957.5914465 3184492.98747617 3193480.18825751 2847686.18099164 3124119.93441211 3129150.15111517 3210055.01970079 2547547.60414018 3688582.83788364 3926991.63861124 2972886.54405626 3642610.18176956 11075.8884118652 5380584.9364743 3607045.86426556 5735084.95760297 5752184.82190719 3536629.96091672 6263708.53869903 5069838.40750576 3326542.90162104 5628637.79877113 5870475.68284396 3683435.49769386 6280772.76038493 4580992.2248235 3531254.60241804 3040697.52778879 3437445.58554984 2939865.93689095 5988233.66585034 3332751.78828471 3527671.83217288 3182169.92585136 5656441.13716995 5618769.40198621 6072012.35820044 5773071.91831021 Malic Acid 9998078.88583985 9471493.45052978 19432957.4674194 23647403.5895132 26377436.0238682 31737381.5043052 22011215.0406265 19672989.2880464 20551675.2446797 35823655.6211177 111788293.810096 93318354.2670942 22109335.0318579 1038049.20824512 154486870.530937 43794316.3061211 127498448.970216 149812647.81213 90309194.4030371 159759245.02473 145014810.681762 87704063.5395698 120062573.136757 157309632.742194 91032543.1344272 162820692.511315 114680308.021717 110248752.722619 68265036.3676782 112444090.303227 54228460.6086426 183256231.668308 53879345.5469649 125570220.959347 104879176.407931 271101619.742439 197539761.815659 286696257.395714 192476784.778232 Leucine 1051045.33524231 957269.985210266 1752094.56245056 1671536.34568878 1858235.05574738 2086735.22348846 1686190.7790506 1756625.09278552 1978701.31776398 2793507.49374939 3385448.48991486 2337600.51672577 2157441.45427872 20488.9315058899 4599908.81285864 2255077.54052875 3804436.21457459 3757905.6203714 2345625.27379471 3905471.40726502 3064625.566259 2267568.17452408 3194041.39230469 3513879.7195224 2362530.67533783 4066684.81575745 2553108.75449791 2218097.05388199 1584248.05808691 2633038.7077464 1285849.32044281 3612147.3119394 1311650.87247131 1531752.57060364 1529326.96969696 3539061.84396304 3138066.72377335 3672358.90682129 3066605.59746307 Lactose 158734.296066677 129610.43575576 218376.425973839 225721.312840792 793844.757409903 200939.44071493 158204.480075081 211862.26916186 193805.851199306 327230.539502201 483714.242220703 349060.857461777 434489.120220982 127689.527024317 267007.12946714 256635.000610998 223141.817888672 237782.949133606 309257.627484764 208185.700077099 336920.407501579 194236.196509449 156907.675586937 263937.221397648 182637.099563099 154498.85755785 312975.965603989 337442.319444153 319123.967375347 206106.319294823 325834.604138679 184981.580576086 602310.6728181 302960.167344555 458833.063895492 630888.178572998 268667.904777534 267586.862446381 761176.490408768 Lactic Acid 46595168.3267675 47773058.530616 68707728.3693859 51311711.4746088 38359965.112471 62895324.2398216 45931948.0550961 38078557.5007444 64754879.4892986 27038365.3340612 33401503.5714597 59766652.111083 26408405.7825768 583242.516428467 35028636.0751165 30233495.1719316 32268802.3138267 53348627.7364353 26636765.8768241 33000206.9812148 28851764.9248441 25918259.4563683 30359220.5178207 27756278.6106618 28073766.9384904 31166248.8187045 29297254.1526112 97861264.9236124 66820720.9477755 94037760.3900715 84069608.1186231 61701998.7303977 81788367.8037828 87906475.8386092 86918388.4733411 55484257.2763393 59473511.256707 58310213.8763416 57967281.7845582 Isoleucine 781641.362332154 701935.563000426 1101962.69415375 1250445.63034778 1456058.41985388 1531081.29285766 1275038.0707326 1318222.79172119 1213499.64732056 1389141.06460877 2127013.04752136 1540475.96674194 1027352.71893311 25848.3003884888 3157178.31237915 1183231.15423157 2745145.33499365 2720101.55458313 1749641.34075928 3024096.33130981 2137178.70631079 1625030.36699909 2346304.67599475 2538528.90747485 1775896.5133728 2932233.47810364 1903250.44474731 1723670.9860307 1046543.38049378 1894452.48276001 797749.369451294 2864147.31943359 867951.665196166 987335.199507752 1063715.19707489 2503530.68577026 2352259.99909936 2992031.80936719 2465956.4647815 Indoxylsulfuric acid 1197767.31272706 1070398.33950554 1642302.16970014 1954082.9231224 1441350.69665314 2030853.96724994 1864468.50120086 1671519.73920703 1893317.27686467 741284.82621603 2330359.79277422 1400181.36882832 802094.967621211 135 876440.516654663 536598.239213543 1629588.7831701 2195869.05078078 907163.55743277 1412574.44037988 1498204.05934902 493474.95055701 1521811.35139772 1664973.06568653 739184.230073496 1297150.29321403 1668948.16641753 1236516.60106169 930518.467508432 1824249.71331573 593104.132263676 1681701.54786435 545059.277611725 1259106.10631431 750680.491568928 1202579.87708118 1227922.79939075 2324238.19530368 1345013.34689195 Glycine 1217838.69875488 1210561.41699676 1304601.30840271 1197637.37321063 1254461.74248816 1189589.03687592 1169033.42089355 1169882.54811755 1261653.86110449 772305.988233277 904842.464685303 564938.096490173 849835.834379883 283429.586837952 661319.544752197 797860.184685547 647237.462563721 414452.977693725 353038.609973145 419084.356866821 438971.14884436 466954.413384766 359634.702498535 522750.749142456 344876.478544555 436992.790946045 446557.289418945 578927.090929565 1220188.02572113 447428.514379394 993426.601063354 854751.403347046 1042803.66576947 941604.869484863 1046050.3919397 955460.019273071 1014767.12590839 976840.702075806 1107755.06327271 Glycerophosphoserine 256304.812485352 232927.128615723 365921.274576416 378005.068929443 444130.173939575 395101.668812744 355876.352242432 448112.714172119 384873.58541748 307574.465197998 953543.988801331 545621.167631226 537825.695715332 135 675852.599162964 505615.315953125 790517.636193603 653228.393405152 700877.04660315 722289.312253296 501971.659111938 541055.302201721 689246.426947387 534726.476711426 548246.748655029 700815.93663208 479288.889206116 628261.87325586 574459.223602295 540024.417881592 445211.219361572 881798.554767578 484979.791595215 493700.28168396 381838.567008301 754045.715200196 513310.272322754 859421.699079346 567632.853021851 Glycerophosphoinositol 1547868.72906885 1491025.81017847 2877163.32601343 3088865.69889953 3852678.86207471 4122641.25241601 3150741.19846204 3627351.26411255 3384455.44715527 6400209.06522363 5682502.63062158 4626841.61004297 6032012.94260474 37186.0293298339 6743192.50588818 5341826.88655933 7317199.8232727 7619701.43267407 6100986.1413938 8877407.51404004 6693594.32562598 5825386.90872681 9013289.05881249 7125657.42948438 6222419.92825684 8998575.5889043 6214887.28490992 4981055.59119385 3480947.47137622 6126787.36595703 3016341.51109546 7067017.3377002 2659834.91215161 3552490.50176489 3566411.10012939 6426720.36724072 6012222.56106128 7213894.46713281 6162165.84171094 Glutathione 100824813.985088 95612428.548725 153675133.92953 181710185.019745 192359685.269824 197975383.921552 172840451.731344 140021384.263703 178678386.285825 105082854.956721 3982126.38871557 72864847.8455152 192297519.419021 9476665.93992486 168837338.02694 206860254.529196 187067930.076943 126120486.170164 17344388.5160337 72547875.9318442 111265646.369575 109675413.720265 122929907.965554 133138147.66874 90279764.4640245 126124172.132226 129540144.682155 179376277.595595 197175723.644527 158169538.820848 209383120.599091 255239367.246126 181615461.838501 103481523.079731 193758975.088637 227890993.568501 237249847.349485 239898034.892258 245579733.266443 Glutamine 4164590.62959961 3599903.78222168 6954637.21103516 6860992.47019531 7538791.43445215 8827989.06766846 6636990.03757324 5924105.72642334 7560977.36931641 19872361.8845554 24944479.3623584 11273440.6343945 21628800.2320581 135 11392946.9007832 19658412.2352647 11684207.86654 6670871.6159231 9873785.45300537 8280293.10798828 6507652.84013355 7172468.41193017 6441843.54841211 6500585.08460206 6964375.57944922 7746215.43006347 6276611.07481446 8551159.93726562 8199522.85875488 6415309.69601123 7810425.3853584 11799694.6488496 6102501.77065234 9680627.84474122 7508359.93522412 11003318.0160229 9676955.16174902 11279567.5527285 10427508.4191895 Glutamic Acid 28563347.283678 28669012.159505 30712332.7881805 30678699.8704917 30975260.1880696 33563327.5073738 28656947.4573479 29583515.8959289 32226904.0201431 32031937.2333965 37693125.5234954 16938119.1592187 48434732.6196607 1555322.26825317 15702343.9314394 39816774.4019585 20105852.7637353 5971747.7476748 6549451.15270898 5585737.23917578 7202802.41178173 7049032.74367773 5655860.24252735 7171255.15327149 5603978.1903418 5687388.17554687 9333134.87601319 20676939.3991912 40349399.7169336 9681423.28121192 37268058.8345718 29639927.5717876 39780720.1318352 29222029.1915295 28460084.5559788 21625844.5929187 25250443.7308755 19148408.539541 27272386.7279736 Glucose 6-Phosphate 174667.898818359 330823.359726562 1107807.32288184 777194.548635255 1274899.62935034 1553136.57650122 792488.111866456 812933.840631102 1230345.30338525 1257038.38028809 979149.280781251 780503.044346925 1285038.32429395 135 946051.327964111 916467.896794433 1369383.68194336 995982.363709717 727911.103358399 855536.754374268 817962.744236817 804567.954597168 1060150.79194678 852110.875089112 804954.527422364 879189.680370117 869811.655479005 1084500.11541846 829256.384743164 942907.166609374 1065360.42582178 1341675.78702808 1005487.21624341 1087806.51649585 1110245.60107031 1709087.36270727 1547521.33060889 1913027.43890967 1924643.86558984 Glucose 8136730.55867285 8130775.1319021 10800814.5208496 9797037.78097315 8597386.72506739 10490082.910616 9364273.78754199 8888724.64444604 10905768.0140232 3164736.79319824 4528760.05592212 6770871.02941382 3496130.09244727 135 4820075.31436255 4795962.00564136 4651301.74651367 5924343.07085217 3687785.70693933 3743468.20771222 3239580.88677771 3536433.04290356 4028735.2115246 2926835.24287817 3768331.89027856 3844092.34009387 3328266.51010315 11237628.1674795 10487314.1071453 9695625.03323914 10720131.5699888 8859854.47284119 10461297.9020083 12064637.416189 11101682.1083052 9293314.82748218 8567239.93069007 9816907.10463306 8832161.91865161 Glucosamine 18782.4405834961 6468.73772528071 12482.3755081177 22785.2344277954 56930.1972537232 13444.5396594238 14040.2944503784 28487.7432165527 15231.3368134155 75023.2004089356 82913.7830068358 99967.1212834473 34439.7520567932 5931.32772976686 50062.2081533814 30239.5490284729 58852.9459147644 73995.236418457 30201.5166352844 49526.9110281372 65214.4836369018 65404.5818673706 59003.4109698487 47316.037364502 34968.2380084839 42918.5309266357 61075.6448397217 31423.6990811158 122579.672685242 27032.069876709 39954.8827664185 26088.766394043 109916.288111877 38049.3489382935 97620.8768836975 58968.2225111694 43871.5938067626 50002.5691262817 98228.1160993652 Galacturonic Acid 5897449.28457902 6681514.43351585 10862658.8015489 9617693.05824049 10980570.0740701 11775660.2507114 9484741.65465665 10614838.4061464 11807504.12926 15280712.2162795 17377646.4081709 10958857.6946148 14074137.0306696 148227.532072754 23248276.9530362 12662512.683466 22383570.0485631 19979098.9077121 16134606.4759709 26325279.6627597 18444121.3914234 13809708.7501331 22653475.177184 20883373.8452382 15086811.036798 25849870.9446535 14885631.9256146 11176713.4148667 12650734.6864669 11173258.6868705 10988001.8590962 18427765.3480299 11231064.5477339 12409936.7080563 13491130.7525403 20723875.0629771 19903484.4780892 24119302.3272228 19683293.5663996 Fructose 6-Phosphate 7323.60348999016 32152.498017578 204540.871512451 147562.030312744 209633.2961333 378208.96904126 137454.231600098 85296.8814567869 218575.87947876 382455.300130478 934972.016447998 997162.405571289 194766.073825928 135 1639920.85858008 508397.066105835 1594120.08269238 1862633.34849414 1344992.50079468 2102475.24808911 1677355.27558521 1223479.61868408 1952506.45314575 1893577.92221094 1435459.13156885 2356973.51470459 1399966.39168823 1019413.00852441 621702.212708984 1197230.60613037 608500.255891602 1553112.87867383 605761.971292724 635190.403023438 831653.650288819 1561712.46229126 1539135.2903418 1878088.54070484 1486905.58424097 Flavin Adenine Dinucleotide 5426.7035520935 3328.34149932868 4649.72017379761 11004.3941030883 10967.1225958252 6090.59152221677 10703.4263137207 12616.8047814941 6696.15923587036 25974.9821396484 81869.312059021 166214.956657593 8212.15227569582 13553.460881958 158129.448867798 15018.1896403808 143597.761727905 233521.889041992 138273.924408264 197340.591239929 209662.136145752 113262.27891571 167551.629749756 215708.465595703 129419.590814148 172545.660136109 167499.434436035 146990.265119629 37332.5919067383 150078.769776001 29813.1116381836 127271.458594177 32778.1756174011 37027.8836630249 47117.8921945496 81227.9266949463 85644.1663671875 107137.832554932 73584.1723672484 FA 26:1;O2 68506.1002150769 40772.321184916 19054.6724073791 49379.7223611326 32694.648946228 32796.2145799028 39134.3491046262 32457.3755978031 37153.1956896677 15114.2002970667 9187.39573509216 27127.2218530273 16206.5378184435 7847.57628280354 15031.8075778198 12310.2818707602 25715.3183105469 19179.9650021842 24193.4422185516 9945.66771923828 17941.0234950272 5945.86405349731 15914.6019134721 16596.1162275057 10251.9392931323 22854.5795989587 24852.9572792816 28379.5232912967 62449.7674394818 21649.6150234223 11272.0934407859 11809.6189817041 16142.5770484924 26021.2701873639 37578.7587203714 11442.1822304419 17345.5659054565 24403.5026734374 19982.9116215162 FA 24:0 349782.338548893 186404.643067497 319997.682747192 233977.719265961 130175.528267746 167878.735910463 166480.727604219 193804.100386547 159037.263906382 14960.4086467674 10642.4314860535 50618.6844493866 30781.5338110738 8196.64623058391 13870.0793983459 16131.2813186677 55753.7458586121 31205.6281869583 29890.2742795715 35519.8709750519 32996.5701047554 10747.9248331248 85855.9499509268 26841.30873562 24774.7691991723 37863.0237739339 86970.9571456909 48758.1596059265 83488.1753611974 102114.449981537 28232.948906775 29707.046106916 33703.2438230133 118843.065286644 68861.3012435503 27692.5553012626 34804.7919168091 44546.5886133346 37653.6960734987 FA 23:0 55967.1635848827 37865.2463743744 49693.6260747528 48187.7558165111 34480.1154733276 37634.7975136242 41965.8436766062 42390.5868895587 42677.8650638275 5632.5438872391 2570.00605861664 11766.5812289429 10460.8073332856 3279.4385610962 6404.9984804535 6419.64605556798 11524.1042411804 10788.1557412925 7721.670950943 8804.10474097442 13120.5665417905 3154.58977603024 18763.7615048885 10849.8694631238 9209.70651411414 11428.5807631888 27836.2054470825 13294.9055524969 19110.9798898902 24206.2591123199 15751.4642504759 13722.3618780432 13736.3297997284 30473.4184890175 20188.115951025 10602.9300674263 15222.8071164703 16930.4537251916 13464.6490667036 FA 22:5 1059118.30357095 539314.028802624 668997.738209228 25796.4540349732 21970.4137817383 82953.598475069 22202.213202363 20926.8601461906 51505.1079115047 19938.7019869027 18233.9103955078 440322.12407486 900.41721059358 135 2720.07674079895 474.085313110351 10904.5181237793 4028.20544980383 69110.4338704835 122950.896075562 195391.822198521 716.799518001138 18648.6885542073 4797.70842580748 1866.2692864455 10261.9808293164 16283.9293878174 308749.328034805 339735.686018711 12225.6014379883 3491.46854487777 9574.95491909887 5141.99863964844 261306.079100693 168589.290675678 1608.44704727912 17114.4220733643 7772.94856362725 12855.2155992413 FA 22:4 288505.960640484 162471.866953337 178164.044814606 6617.51646368075 4829.47614868164 18325.6908966703 5047.35059744501 3010.40230881167 7182.72772444487 4403.65415491128 4102.93697479248 129242.423884277 1543.47697341251 135 817.772639312743 312.380899810791 3325.27783882141 1680.70083215981 14734.0984284363 28628.5447446747 65653.6474637694 377.113168182372 3441.48382738835 784.266140552104 331.191906678916 2389.71425552368 6233.97242507935 91293.630838973 87794.066888413 4652.85648254395 2621.44544876439 2471.43866080844 135 74240.4809591713 46990.6790018311 135 5852.0760118103 1559.00681060332 2415.47285103667 FA 22:0 247606.457930387 133691.379639949 191402.679617004 178842.15815844 107137.627105408 127296.214914997 119299.294257793 128526.824632139 126224.31974399 18752.0105607703 15358.2074902037 48263.980333004 22920.6046814731 135 15003.6708843908 12748.2824208924 47197.7684006959 32099.7523479499 29009.7786370334 34461.9300898209 35522.8319047689 16172.5659314103 73418.6405378532 36171.7887096005 26558.0724804702 33958.0781051748 70306.6153696726 45665.0792436822 61951.3969004993 73752.1599726486 28474.3252343316 32169.4346248307 30991.0682797718 87508.516298889 61509.4043130035 19924.3946547426 32457.0092760438 48108.1930448751 50402.0249644365 FA 21:0 342928.431604854 209003.804251358 364512.702194824 231304.412610127 107894.593335571 174196.655112949 163965.561447834 141760.252278313 162372.745498638 7220.72637998463 2217.61077438355 65324.6940679932 15189.8883215218 135 16745.915223999 10563.0763705845 56916.0351831055 30289.375499134 45493.8245931396 26429.14647052 39444.298893569 7196.44387114811 68717.9788048782 32542.2976774077 14718.4235979629 31239.7311854935 97140.839270935 49657.240259017 108530.481887493 95646.2081344604 25175.4404782329 37098.7602256346 6223.4430307007 145377.08584366 109068.552077553 20365.5467266073 38979.0368200683 58274.9374612103 42557.9187692166 FA 20:4 4726105.70737158 2001568.60741199 2835024.09496857 116060.233779522 124877.607877197 450332.033568764 166446.529866133 132574.047831824 292050.674842896 79792.7124379062 109771.352919388 2054466.66391937 9215.11185878442 756.796226926325 9865.54038696289 4729.11724012589 100357.698320007 8785.71049257159 250154.31721576 584756.130824829 849287.263307659 5047.08798303032 156511.861644409 16260.1228139967 10127.545173928 51734.0463183132 67388.772315979 1486780.40458212 1231451.11439044 69909.8646188355 13659.1836177878 23483.5914304428 15341.2779022217 974364.879214249 540943.747689057 10650.2774665475 66627.9117150879 34132.0805973182 46375.3725673542 FA 20:2 105094.974612059 61442.2828317661 67669.2291711903 13244.0962004588 27543.8504898643 12341.5945947008 12808.4322572093 41487.0105009451 10493.674139464 3588.74973116124 2454.63941512346 53108.8954812622 6972.24021094763 135 135 135 12261.8137641001 5572.50026340145 7326.45585620403 27302.5835796108 29907.4807262108 135 20876.1988568289 2998.12076940787 2225.60642075497 6787.09412019908 11591.933506074 35498.680645482 36488.4910645552 14335.4239858055 4193.59110176301 4779.27699002466 18374.5518913603 27876.2474418693 19117.2448119941 2251.32139349923 3911.76828416824 7215.55365796959 3128.7557770617 FA 20:1 115926.836752786 85194.620023528 100931.964185041 72056.5959181221 98009.1080691528 61164.1643815415 66613.9873692234 95661.7541080043 63617.9876382021 8493.28567476615 6664.55247024843 37229.6095001748 21390.6841441053 135 5415.94463626778 8309.30356337571 33212.2088715836 18096.5400033515 19074.0422700713 24560.9341436706 18654.6276595949 10872.5494118973 50146.5314702111 16498.0815017107 16199.3572887346 18902.4413971744 33749.5936680511 34206.159035768 36221.056937732 51880.0363765678 21115.0940482087 21192.7006967595 30513.4577499965 43698.9334628573 29833.4050959621 7442.70598696442 17735.7180821863 24437.7625030248 22343.8444928551 FA 20:0 558262.628309738 416926.389598774 508473.418928375 463302.03545565 419680.063137817 413225.32451899 383639.311365341 395879.295302342 419671.979057983 38061.9307044506 69779.0280703735 114203.766389771 59841.7565994872 135 34158.6874157715 21997.66237611 195357.017018433 77910.8062974987 80526.2281553956 131075.502957031 79941.8905757351 96859.1409451342 332002.770132997 88440.1911087837 91850.0902725029 93416.3184694614 243526.811873779 141697.065680733 156028.078740824 239011.961842651 82436.5116539211 78782.1678704492 88603.5490039062 278174.55207283 172490.448028538 77541.476157301 85953.1305072022 131820.566084845 213091.627482508 FA 19:0 251884.341393654 155552.369726728 266514.031180115 200849.602147156 149172.894666138 151728.116731136 173408.63292203 185289.208045645 165567.477641972 16266.4583926034 12031.1454069519 59852.7071452332 25858.7484170007 35718.9240767784 29192.0679101562 22143.3078740735 61505.5843655396 58474.4369535508 60666.2404222718 38710.114755188 66808.670244401 20489.4392811058 91303.6857719756 73028.2216329822 44967.0026854863 55541.3297987428 107479.735118103 80793.90696554 108128.425056859 100363.231489258 65577.9160298519 70530.5520158787 65862.2569073486 126886.299643158 108079.364777289 29013.8936888652 71370.5145983887 80815.2406722393 94346.5600308284 FA 18:4 75960.3742466221 36179.9324427388 60672.2107692814 8339.26552824008 7115.79681537628 18929.5087729696 9361.2003994034 135 14397.7117207871 7208.38051970077 7553.06071767807 44908.4434948444 4324.86151909071 135 4594.6380568409 2963.98748002175 10675.453386364 2680.68101154952 11943.3899769669 135 21802.0568866652 4579.23715451601 15155.9459348546 4274.65825716102 2910.72422413453 7564.77024358764 3297.45981842041 26871.7261110067 27101.4872514635 7543.89402814865 1741.81852350611 4429.01840614551 135 18034.8300699794 16653.8207917671 4607.17652648199 5465.41982084751 6977.26636618674 10039.6016190103 FA 18:3 1023497.35866911 522704.814909955 793119.630174589 139971.67023163 269597.48474277 179582.049753317 123830.530304133 202117.994650387 152075.097124804 58086.5813688164 94717.0995009327 663349.453124136 56970.5064501428 6538.14190705661 18710.7237543774 35910.6981073589 110904.41491794 17978.5538289959 112157.732874182 215092.137597198 305163.586818581 24086.180821544 129357.862195541 36158.0499230335 28459.3561555512 66949.5493821618 86679.7007477975 362843.723543871 374232.123622566 123122.289573207 39134.0273149009 43459.8340972343 59425.8752586842 255991.664907555 192446.314466951 21161.00078507 49056.3833531952 93632.087752882 48345.4761625104 FA 18:2 7608153.85062201 4391370.81570092 5666852.61297745 1652281.18135345 3258633.42072643 1374964.34148821 1384129.01022412 2168673.5719838 1365010.41739048 410633.787901903 695324.059686578 4526501.49087998 640241.791033669 47946.9812589253 131549.933685569 338401.865926687 992543.722536792 190309.821280239 752233.217963691 1532569.41018281 2187316.39465019 330676.188056674 1184168.78479542 328937.457941405 310042.502592201 535702.781484246 791186.912036432 2885047.11549533 2829105.34718869 1279638.81552024 405703.352988964 374682.112556774 655240.421454647 2408842.26716461 1532942.81876463 227940.852311592 418307.090761871 966468.484438801 432253.39612543 FA 18:1 5769006.4128779 3335022.88044286 3581664.25188137 1581474.45620163 2283448.03324112 1302494.18493376 1372288.71706319 2580813.82186806 1289846.47415389 496336.420806976 505813.656501694 3509226.67336732 959873.407157272 45183.0741786272 463471.049269218 459558.534033584 1131933.09140459 688231.576334554 991836.911588181 1493683.5285528 1904357.46719497 940785.378638866 1762308.32407043 709600.142925927 751419.646577369 858927.325677582 1056394.08747529 2416155.45894543 2068704.73757527 1313938.96053986 758003.810844826 672933.123667984 1092849.8257193 1861323.13424359 1454045.08461432 376776.312397392 681795.592893753 926492.674003876 710943.978737094 FA 18:0 46954072.1916137 40064728.2412154 44334931.6391699 39507836.2420789 37458526.2063395 39976787.0167684 35075235.81965 35671071.3989046 39697363.8432736 5455636.30011078 6596927.31509521 13382357.5103955 8577980.28266479 6316905.60697849 6477443.96550293 4893423.0993869 22995227.1745879 12498100.7434778 14012323.8293198 14992235.9701914 12688187.1647941 12248274.3152741 36777984.0200491 15276001.1203956 14230602.0096443 14674988.1375698 25791588.6512051 18484941.0200191 16916187.3052508 24549414.4947852 13998374.7594212 14926916.1443911 12619450.2239518 27619076.4699013 19525111.1578638 7626547.2617262 14333984.9755273 17027652.6735347 23705780.2822139 FA 17:1 129104.54017165 101632.859448734 122860.055181443 85545.4050723811 100356.880529257 73747.9124833595 77158.8330933876 233481.121799928 77990.0295630083 27501.0627292283 16494.4907675166 64783.6606624739 54114.0835713186 109428.544644002 18297.0224563217 16968.13908553 59575.8085831067 36011.1493989987 29633.427526722 105569.890923518 45860.0637906228 15288.8499104809 109314.264602522 29704.5068537065 28717.8674751738 51301.1980136962 76528.0944860352 60077.161158329 54876.1854766398 62900.5858957164 57072.7042902323 36956.6174127722 156279.25886322 69636.1598031866 61917.0914373722 17600.0847385181 36578.4779404339 38520.5622687143 36788.108621283 FA 16:1 864309.201032802 452165.390393908 634580.61216236 213302.357317766 346110.345268233 198436.848531723 209546.068019988 958474.988295782 204886.456829875 134722.363182814 99176.5042968627 619247.906618174 245363.034773703 135 52046.9418349705 35365.9433416058 266394.080207279 97625.4354154367 140035.445755651 693845.513721975 338652.9640152 60690.2080689717 456463.667338983 81959.3307665584 74523.280449817 205139.073445119 246266.957788969 407281.078282965 335317.352217868 195928.067815042 220998.574041485 54611.2428814625 805684.985109873 248167.522043697 237982.436059221 50898.5073471861 86938.1152935798 76128.7693666393 55513.8720842364 FA 16:0 67555317.8901668 56284662.9414712 64025408.5236231 48990182.0685744 46819735.025406 52441119.5688476 44437025.7927096 49227555.547062 50559091.8305271 6492104.08269775 11336838.4287548 26005380.5225627 14952165.7904555 3675527.71619032 7833614.57031203 6834926.23242309 34014334.0071733 17268965.9043505 21608214.0574395 23993677.0754449 18485694.7951772 20105029.1491974 45980244.995304 16130664.668548 19195460.6240024 19023543.381709 32386826.7331621 27529001.9417891 24400414.5223344 32518225.6201172 17021676.172602 17169282.6199249 15804613.2057346 36641591.2509521 26189809.9248558 9994781.83900356 16916890.4457952 22074031.2216316 25156489.7959888 FA 14:0 1367962.88963451 1226825.11032385 1332866.93924622 1094394.25020006 1075730.76855164 1029642.14888654 1026441.37480885 1555301.79310285 1043913.54556242 1005918.17599944 374860.862036133 743310.465135498 636700.11007148 518537.360756411 449319.118583069 439066.099467541 742062.633473511 578939.550423142 800425.634453858 755224.594434631 740255.32450005 504555.647666387 1258759.8486645 804095.717291187 636569.42735585 978649.084453654 1193243.12334656 896791.594828049 713282.883325741 845251.334166565 758234.546055924 735418.809329994 1027648.55920288 970193.106082901 900658.196270309 338535.393241318 724084.177424927 808369.926900116 1292598.93232017 Erythrose 1549169.97676707 1788689.94682987 2201672.3341993 2149531.56659028 2026672.79159725 2295560.06941084 2041141.02211306 2060767.91060363 2364892.59789985 1885059.51045562 2111257.92231442 2041881.53099983 1405054.8172769 382798.404593967 1737063.88871326 1563933.11821796 1595392.80056221 2055472.8659396 1988057.56331418 2123246.52744715 1636149.25341069 1503937.88983451 1722580.34943192 1559278.70384583 1649040.50986898 1655441.25021741 1522583.38974407 2452269.9145859 2921053.73869212 2249014.56792577 2430181.56718833 2043456.82634111 2280612.30028186 2543216.81527149 2715730.46965204 2219027.86061624 2370574.19496794 2513703.19187645 2351828.38259019 Ergothioneine 41675.2432928467 38437.1831039428 39766.6976220703 67385.717515625 61507.3462095947 55020.8801086426 63255.7000317383 40758.3489405822 48391.9450024415 42846.4470800781 73424.6632820129 28212.135782898 41150.5236297608 2951.96951019287 42047.6078320313 37725.9280710449 41286.3843695068 48544.2005899048 33431.9815380859 50864.0640417481 39957.0162461549 26383.6714221192 40665.4712602538 41324.8613061523 30546.6497276611 50564.2261602783 32218.5274783325 33561.4769256592 59116.5028253174 34098.6026306152 52056.0385053101 109710.10603418 61841.3775912476 64931.4350753785 46146.6001450195 111079.644025879 74238.6749136353 98570.6170434573 81018.9009722899 Dihydroorotic Acid 23519.2503125 135 113471.99409668 42714.8136328125 139169.284790039 170089.451987305 19144.5443066406 92176.3005566408 224125.64623291 165135.839568603 120627.0215625 57914.9350195311 225243.732215576 5601.87915039065 191706.379873047 214275.412958985 160057.700202637 171732.657143066 6677.81666748049 166401.734694824 144193.476560059 62611.7844213867 210966.145957031 274536.654484009 54144.6390429687 230059.464681885 177538.983359375 53173.1041357422 33367.5922119142 31567.917055664 47433.7167626954 20334.8446362304 135 135 256971.615039062 135 306221.724707031 13314.7683740235 420437.292296387 Dihydrobiopterin 29680.2962640381 3717.04938720704 32805.9355186768 26089.0302050781 39778.0575292969 72732.4024472046 27729.5906262207 26314.9213189697 49747.4938211337 90837.3002758179 219892.535007263 52019.303911212 81843.0107653117 684.330926513665 105720.130696106 80534.2852323914 129946.818417358 67707.9452965698 580831.497757691 367104.311698303 277355.362424207 72615.6782785645 156602.134135086 199356.555721874 98627.5105183716 171270.641415344 96209.0507978515 138899.048750427 34415.9300177002 99573.4446520995 14061.6371533203 112448.302216309 8099.99766601565 151580.130590088 141829.304089356 292282.403383789 219045.016322205 180832.642739868 270439.194715332 DG 32:0 19031.3551396949 12359.2315896804 28537.203109436 31158.3513383462 14809.2787792969 13438.4263725567 16867.8494869027 22409.7770932176 14456.3508611972 16091.4489741573 12458.6967976379 14981.7346765137 13562.0377176792 10219.4438063421 14051.1214216614 17032.5438351165 13331.9119009399 11689.722850253 15817.0019353333 9772.2120671997 15851.4524699341 12367.7777574489 10990.0078022637 17415.7077870281 13829.7235058096 10738.4005105756 13763.9766830444 14741.3040475552 58598.3769535904 14590.2567727661 13183.5837639206 12724.9541300557 18205.5288160706 16671.492244436 15313.6208048952 9315.30796391064 17652.6606552124 15885.2663000839 12040.4305540114 Dehydroascorbic Acid 6085344.28459126 7567875.40526438 10820469.3452308 11153390.3503459 13911518.5607133 14850598.0631509 11061620.8036306 13420446.3508406 12547654.8970942 11923095.6437777 8061029.37076783 12233463.7761814 12462546.7419556 135 22468682.7206452 11794646.8582544 21908114.5269925 19705672.9793367 5375329.93460655 16875908.5289087 19149187.6168281 12142402.1286873 19330884.2983081 22109314.2833372 16269875.2811776 24903508.322501 18177116.302701 16749126.0638046 13318581.1948797 18451716.0181416 13137735.4653352 23197488.4070005 13201800.6269594 13654849.1882474 14092278.0719491 22978946.6785199 22639774.4026841 26009997.7177877 22506217.8928412 Citric Acid 717022.59906958 770767.816327147 923732.775330565 1009376.54561055 1086926.83442871 1247042.53006226 864762.320806884 807571.743601074 947390.86138501 2345872.44734693 1729000.45601013 3432538.43440723 1284496.91097461 656317.658406006 5448899.29139794 2047669.53998657 4062365.20143921 4527164.57575501 3744128.72929354 6431325.05274591 4657392.51418009 2919397.82251343 4588806.72787191 5027498.27902522 3706008.31913568 6735144.81714814 3551088.50974059 2911129.84640705 1967920.54762085 3580253.73710448 1473795.54982258 3238244.9976957 1608314.10524885 1711190.89377163 1749275.70842075 4012141.95588989 3166328.57305488 3689921.34202393 2758152.56688726 Cholesterol Sulfate 880642.508121966 921945.716814127 770839.275491057 449359.760196557 324246.825818733 218159.475015613 384460.914405759 1854971.51965998 184429.457360319 32897.7376598748 43587.2360910937 120870.484773361 250333.249657275 26257.5667108594 29553.9624677027 29968.7527524786 194158.935659838 87926.1547141744 63316.8733785857 291745.897334952 168370.407583457 19312.4530949054 305420.07902843 42996.9458613471 23385.1503099894 146136.051003342 232767.038411389 254037.028917949 323765.141245265 190796.08966751 61095.4036963124 58156.9885783902 138516.195920113 178224.361666223 130856.532560486 282289.387738244 34437.7330686048 85305.9751337631 22340.703252668 ATP 1395867.10474976 1215747.70519019 1720557.28595947 1416341.41844043 1276500.87471228 1667507.94076599 1293952.46452087 1176858.04592383 1595228.60770386 887531.381927978 674246.261675659 771147.274676209 1107999.26596942 835893.208893676 662955.156698181 747210.965507263 655203.265560608 749752.959849853 844446.35507959 976288.916939636 781355.041253541 930478.107552002 757578.300356689 778174.737876464 815112.792538147 888448.92450653 516298.176213073 897887.324266357 1081899.96853192 536198.024370972 1060341.29455676 971501.024791138 978378.013798218 994022.11761255 1730069.38608911 990295.246288391 1277076.07090344 689650.213479431 1742957.09249145 Aspartic Acid 225165969.652813 249475457.290664 191587162.795635 188558522.037574 193299321.725664 154348910.303248 185915829.183524 209634410.84317 185133305.814783 17341339.4819578 28029814.7460505 20063072.6197593 32499859.5657271 30266261.5798352 12840015.8836455 27660845.2507581 14818113.9167317 10252937.5490703 14864266.6376201 9702670.65577148 11302449.289311 12531206.1705317 9552010.42018847 9940778.89871582 12840126.9364072 8154178.68377441 14653635.5438037 36383971.9817368 150314590.109065 20949228.1611045 134096175.977969 43299827.637939 176915240.005863 105398185.682122 83874746.8712363 49883993.4215918 44785873.2496714 37077412.1019155 52681062.9233985 Asparagine 1141897.35650879 1157162.91882202 1213678.28552979 1325045.4553833 1632455.63601074 1349202.7912002 1354000.39917578 1424923.35956152 1455062.32433594 592652.174541015 1445682.78970703 247349.356767579 1663405.12412842 135 850058.581259765 1616334.15725586 973372.661266113 522005.231181643 135 249098.677539064 41036.8258105465 80023.0761376953 183512.225473632 89972.8847167973 90913.600859376 211871.209228516 85324.1980761721 428686.798519532 551296.355034176 399572.437172854 499065.060180664 1066932.3983374 295998.217766114 544277.837832029 744784.310730469 808553.709003906 1199114.11391553 1126860.08971533 1345631.41687012 Ascorbic Acid 41251345.487312 49691210.3114732 93106367.4549268 113664279.285455 154637570.012725 149664918.4903 107603548.929716 133742816.212186 128314347.584034 71724651.4600664 33024706.8415413 109493375.837413 157973463.682853 152343.736457548 315590036.215977 213216808.465612 237827971.697756 182539753.84995 10347702.0238431 103409668.958323 149528698.990775 133937837.159285 142263487.892017 166804155.859614 122113638.526209 222013832.556843 131764718.8139 239646605.617109 225107648.000638 267124994.906584 194006960.073524 336961823.344309 184530542.241876 155552804.501924 238099469.828624 387786043.514138 379312881.833294 395073791.99433 344106297.730584 AMP 86664.9228786164 97042.3484205399 380206.45388829 230286.923971314 331009.232049287 578778.330091064 187638.674694488 186275.72968277 333206.352322998 428706.747524163 2250108.67091699 2616047.10362231 208410.627395897 135 3456641.39275036 547333.646783645 3694932.39619164 3547848.65451429 2600158.51594555 4941824.06512133 3037878.40508887 2474191.4660708 4632790.18480445 3396798.42865368 2835686.11077832 5522676.49520263 2344494.30008984 2166478.82882276 1045127.63116455 2488782.41119141 887125.810844729 2702333.90916529 881505.195698243 1137069.03189246 1222759.50222729 3160017.1107373 2642775.09636231 3806208.8862677 2424289.22976892 Allantoin 5608668.52834156 4900243.59608595 8365512.35533049 10289007.1759169 10091987.5425292 11084352.1154671 10010635.9942298 9260381.08661704 9311862.08175616 8524836.21372687 10404824.5408619 9720725.46963993 5999262.61835945 135 12166227.5233854 6331971.81155421 10812645.2841517 12918509.1651317 9171222.58782391 12602543.3280386 11940668.4452311 7812175.87567906 11195223.5851447 12500467.4683022 8544176.94982333 11552713.0641103 11133536.5216039 10794574.858274 7407330.64755365 11909826.2420824 5881062.39644297 13783796.1830992 5482323.10818356 7671827.05224943 7031606.64759649 11042987.8885561 10592767.6117137 11333095.6597322 10595703.9317319 ADP-Ribose 130196.429568481 124318.963890747 240485.264124145 301759.701378173 307076.711372681 352603.977284546 289320.38782013 296972.67457489 256263.693729737 536362.302080078 1160467.11499207 2234508.38273706 467457.449327637 915.382206115714 3277955.00297851 627953.9512854 2837920.2633435 4632900.33835718 2601650.3105249 3651350.33519897 3565415.62320557 2163688.81876172 3520009.84621607 4110307.30538696 2360669.74928308 3758206.10744409 3107068.76490234 2444605.67583252 656701.220186768 3108375.9699585 539818.240362243 2462584.50273639 558343.541814025 569972.271102295 838444.513898927 1596515.37452881 1763442.86974405 1894576.40277099 1576810.00800964 ADP 604667.31879663 684773.046771241 1011892.78679688 1079508.88314526 1139889.00351709 1363502.43227051 908567.830908691 309635.389288208 1086141.45820984 1869204.0529198 1604774.84677905 2543213.8267959 615111.368094116 167820.116172607 2837837.12915991 1128582.23084058 2458281.96967065 3577356.18745642 2358699.29227783 3703646.85864722 4364208.02202465 1159863.58386047 3153462.19140015 4668077.09677075 2320196.68226001 4076470.72909277 3327549.60726709 2146504.32786768 1638399.67410303 2711209.51027759 1376577.33308276 4394547.56016724 1178713.11224072 2298158.81821069 2274252.03463965 4893201.95853638 4735007.10536133 6227348.88923486 3522736.57708545 Acetylglutamic Acid 1243749.57962708 1474406.79100952 2078894.45350525 1823530.04430469 2491726.09576025 2686022.40283325 1734840.16620373 2444301.80641272 2171263.81178394 1588868.14521362 2309210.01035229 3234431.32584936 2088254.14629126 240478.870593262 3895004.26199182 3178744.65371533 3711075.60522278 3884039.13435596 1319888.52022022 2083905.97784998 3056622.42783038 1687034.46401111 2426727.03340088 3309399.45484241 1584685.91381549 2459821.40846802 3330870.92134692 4102537.08116089 5345416.29668335 3242714.552224 4483475.70777234 6559992.95287329 5645853.35444946 2670162.2201239 6060402.67761853 4152089.31523315 8919264.93845873 4057650.44642627 8186656.77465087 Acetylcysteine 283576.859912476 370823.911155762 273715.391434326 354183.747380371 400469.671543213 304654.646861084 369905.367683472 743675.717034546 317201.964524048 176998.900648071 270232.205235351 220758.277875732 346815.254015015 99937.2550535889 177593.166809448 354224.362720337 236488.540056152 284359.952356689 257255.745779114 368014.598815247 265866.647469574 231309.67339801 264163.68105481 291569.419354004 321627.618391358 328053.269706299 216343.246055298 242136.955940308 483704.056205078 173776.371166382 403338.655372681 227217.65140564 405651.342220825 464075.577158203 211733.243101807 581146.986507812 206056.089771606 348788.828086182 259727.634349976 Acetoacetic Acid 1331698.02200806 1610523.9562085 1828090.34115639 1342758.05543042 1392182.78805664 1597695.5365581 1316716.04964893 1589067.74741669 1601392.22974878 2674546.82772397 2859039.4245824 1789132.08618799 1360156.04921932 91990.4423449707 1015724.22448579 1410103.22058836 1046582.10689182 1680171.71497144 2700974.11238245 2759684.70895825 1648643.53061279 1261994.16809094 1620481.12419507 1386450.98900445 1378399.73347852 1337231.4819043 1125203.00663965 1925454.19338257 1421060.94040604 1438788.07234082 1775526.71195911 1503441.67115284 1112457.53167383 1702425.18995459 1528256.57359525 1063855.10330243 1166461.26772852 1071014.22838843 1246547.42683615 789.5278@3.72, provisional ID = PE O-40:8;O 277737.91134201 332958.045074921 150672.421776428 110504.884528046 59392.2854096985 26983.1403279267 136162.895857925 61972.545880661 31584.940999115 7822.75287901308 7695.50083706663 13642.9711784668 14314.6451398316 9567.29263043216 4691.59908248902 7877.35599395754 9563.97783477784 5568.72779760743 6887.63304138183 11906.8860064698 14976.9393006134 1825.97703750611 11001.6632276917 8120.54311943055 5670.81809341433 2922.18619171141 13557.4985246887 51510.5848509522 63395.6772479553 21138.8227337646 10470.810838623 8511.54104322814 9905.68254134369 43077.0379855499 17751.8473188782 8395.3982810974 9117.39518646241 7760.73339538574 8165.70771743774 76.016@3.26, provisional ID = Glycolic Acid 555342.118661377 545447.957672363 727772.12414917 680325.185352295 1546738.85735425 769600.980422119 660232.986316407 746446.382323975 685002.688984864 1438924.73183142 1639142.85529883 1342862.34612769 1268176.88898303 784023.219889648 1004604.00203864 2639137.89378857 866770.067928833 1137751.9454115 1180049.57833002 1218418.43695227 944182.19189502 769842.961998169 864798.430525573 838308.919725097 871481.003187134 783005.395896912 839527.033303345 1411487.6089751 1685998.44076953 1127620.96437329 1538580.2140669 1438182.83825684 1254843.3193667 1087580.38730127 1054546.58826611 1249854.75996069 996272.277937683 1060839.49977722 1059292.78813647 759.5059@2.36, provisional ID = PS 34:2 218893.328996811 145425.880464428 101627.871812005 18085.4241205597 7668.17604675295 5685.54842346193 15939.9397174072 11108.2835901642 12264.7781965637 3889.87400650025 5087.6421143341 85263.6507974971 4272.88969880092 31041.4324039821 135 2248.84019515991 1204.27536087036 2347.22601621771 2224.76760551334 2865.59860321045 3588.82249710083 2884.61838287354 1621.12439819336 1154.48998565674 3169.99894802857 964.655766845705 3015.63788040161 7485.78061243834 14777.5914975586 1733.18142098665 3252.96530023193 528.132505798335 6247.26026626587 48784.5002267334 12633.3104127045 135 404.379350433351 135 858.893789672849 733.5018@2, provisional ID = PS 32:1 247040.832447945 171524.618127836 117569.664218336 33135.1253620148 27721.2238264465 12512.5286914673 37250.9137723542 27073.6837901306 24068.1265460205 7306.41957763671 9393.88093211176 172504.022368315 3840.20428634774 36031.3470813005 311.731119384767 6582.42556686402 3207.48826126098 5173.11331074179 6172.26332871258 7616.75922134399 7541.48758770216 2651.29174407958 5192.08004394532 5219.81779449464 3833.70389846587 135 4149.653694458 13588.8362306142 17144.9752050781 5774.59526985167 7623.21059753418 135 9805.08979476929 56230.0704577756 14503.9026681366 364.178046722413 135 679.462021789553 2293.85529113769 731.4973@2.12, provisional ID = PS 32:2 48011.1471080237 26609.3711945939 23466.0172763465 6406.91962783814 6148.02258941652 5199.018019104 5554.2190208435 5076.82170715331 6338.02556427001 2298.90516022718 1560.59616271972 25524.0384726715 1714.98173679936 16215.2418913592 1509.55780654906 858.232166900634 704.44417984009 1634.40806062543 566.051470565798 2904.08580673076 1137.08207077027 848.265587615965 2056.34249343872 464.577457733156 396.813336181642 135 2649.73736985051 849.419032135008 4077.14252288819 373.950927734376 4109.66330596925 375.249638366701 4999.39773826599 5819.85550811768 3396.88935646058 460.156800994875 135 294.218748931886 1474.30897201537 72.0211@2.17, provisional ID = Methylglyoxal 189272.795953148 269217.252623711 304369.550693176 377633.206512436 669775.580785171 478441.418346603 438896.399050415 623437.264749298 419886.029550201 300708.323652214 305587.811961761 217234.133240227 562811.513278427 56513.7977635746 1190592.41746457 766565.635883232 1098421.59392239 538513.15274881 311261.468276915 594609.909397659 645523.393125999 530850.494258324 607008.363972877 745312.931061783 501165.450818352 883294.704538559 589135.384456436 585320.827285973 573235.400547653 507665.449353752 505484.434595535 1204686.33182404 484161.730495987 594747.287744873 553288.101860733 1363657.74659143 1223982.73495923 1342781.95271503 1212450.22658618 633.2111@5.58, provisional ID = 3'-Sialyllactose 56298.6726332092 60484.0908508301 102336.68404187 113240.283427734 115900.968661652 135254.6089328 95622.3747236938 99783.7065662537 115106.626195373 252858.270568298 323377.738314819 173064.379920044 189590.71379921 54323.7389518738 493341.407046051 179082.111694824 574473.676244507 346646.313945679 283831.030601806 977965.442094879 307073.027566132 211146.284864807 452818.681035462 351270.152451538 240167.581405945 525420.515998382 265443.968924255 135065.40461792 147712.226137817 161580.810418274 119454.758188934 321126.716764679 183703.645825501 137125.056773834 122221.660892609 618162.239073822 279931.210046906 488575.821728821 256698.51186142 624.5716@1.11, provisional ID = Cholesteryl Palmitic Acid 27613.3776695173 3496.5978414681 465722.937302704 111055.933117933 3660.32772209167 17630.5738791956 25909.5666602326 44094.4731388848 35702.3308044434 3477.29474587136 2301.1094569397 4468.46075233459 3518.99241930568 10013.1859291847 3751.81778686523 4550.93391013015 6142.76024551391 8110.80983589167 2237.39360649109 4134.80020298767 2876.82028586787 5394.2840058899 1830.32873453778 8800.22402577449 2055.11190942538 11075.8233836668 6799.60551162719 13871.7748945646 67648.6175270786 9968.34567687987 4710.30027267456 9088.32799591065 13103.0218647003 5822.79988229371 7503.27183765025 1738.46424808502 8002.20007919312 6531.37242782652 4093.67051317399 582.2521@3.34, provisional ID = Biliverdin 339481.698313451 487038.47058757 557119.220120336 228265.375598877 353740.806158386 383700.768493286 232103.48128479 386884.292643707 448938.814707458 173013.944250017 211700.322665773 439747.296717773 175434.935183441 107122.879558806 146482.695572662 205770.058656097 159085.585870667 270198.973725647 63444.309344635 105272.041581894 104907.995347595 41670.1870361328 106146.830789108 79753.3435347901 47885.3002969665 72831.9544956055 103337.564205963 219660.095713928 495002.868671326 160132.830439994 277418.659557678 112688.219650299 311799.099017334 286340.527473144 609819.359440368 202433.377221161 346801.649181335 205364.979290772 421928.992489715 526.4679@1.14, provisional ID = DG(29:0) 2956.40243019318 135 9216.56226470946 2133.06173645019 1071.86851730347 422.189662170409 3568.3236994934 4576.58842686533 1631.08707557678 1273.14154937744 2175.17767425537 1131.30813751221 961.812341003415 445.659370422365 807.257425384521 2314.50256176758 1589.16806991577 462.86232400185 1864.93929779053 1249.5175717926 2110.91575958252 642.488911285401 531.983910064699 360.61996826172 869.01878311157 1014.5085345459 276.953610229493 135 46838.9003892887 1205.07699661255 706.935354003905 462.417778167726 1451.71669052124 290.696349334716 1866.04676971435 1363.21552764893 410.543382720949 1161.76610534668 995.950181274418 524.4425@1.12, provisional ID = Retinyl Palmitate 5143.58007459687 4042.39645156812 13298.6536129761 13131.8361110535 1892.18571243286 1800.3928030268 3783.88260925293 12607.4705576682 2137.38415746224 1249.63733131409 1469.09912918091 2843.5707157898 1321.80864273071 135.40224357605 992.806918945312 1217.45346478343 533.640502471923 2046.77413298332 965.405096282961 1367.95440948486 2127.4222593689 280.759284820558 3354.72105433261 135 746.14782028198 712.492162399291 1858.61818740844 962.318555755619 66938.9145176873 2434.51670547485 135 296.749185028077 885.371210937502 1035.23558813023 3359.33127960206 135 135 2737.07786960637 309.573960113524 504.185@7.23, provisional ID = Raffinose 7457.9736730957 8829.70153991698 7627.90180633544 8679.15823425293 8316.48322418213 9958.95096725462 10260.8012826538 8269.80099914549 10337.0940493775 7267.62666290282 11373.2142592163 7517.76343200682 14700.633633728 5638.21274383543 25245.5639301147 12001.1699916992 16613.6006900024 12873.5180001832 7021.67219458002 9077.08347564696 9826.48111053468 3712.85932220459 13837.0513379517 9719.49347631834 5979.0799215698 16880.8487991333 11033.0384307862 9575.52636932368 6485.55368713375 21690.0518835449 6459.12597335821 39564.7862268067 12019.9229620361 12285.7759733276 8410.33017395022 13977.4214910889 43733.5349150085 25016.4619873046 30579.9515858459 5-Oxoproline 4690463.92930811 5357470.68082276 9168436.8458501 10595792.7617954 7013903.6378418 8286652.42639453 7654441.45933984 6308640.67408545 10155295.1288818 14696813.6518574 23313818.5695147 6427755.93231201 14102931.5050381 195069.732752686 28496461.7614824 10839587.5821514 31201567.238125 16252496.2748394 19577555.6812754 49949991.4708516 15545064.7055361 14451110.5838306 22569504.703926 18432513.2652153 20160795.4749517 25446309.9763086 13004830.5641145 4693144.0659292 7000609.37614307 4922905.28982275 9618365.46370361 12960589.2184102 15967347.9397949 8353092.72622705 8326368.59034473 17799367.9836602 9701526.63252148 14437458.9317002 8582870.96891113 5-Hydroxyisouric Acid 311533.353903809 245598.730544434 299741.249382324 480907.517006836 545313.562462402 418223.822458496 483518.294196289 389344.456876953 361258.191286621 606892.989609375 813814.182666016 707822.60347168 423690.897084961 135 712055.269726563 370843.477145996 734108.461472656 975827.024345703 900159.018510742 883058.159506836 784528.762109619 612471.133172851 865837.09109375 825866.299926758 654846.829990234 723884.103354492 693758.861315918 745659.172109375 370496.255668945 733556.237944336 374578.120737305 885429.005473633 366517.831733399 483072.031164551 422338.681396484 765542.542783203 675705.536615234 798042.139713379 671391.901816406 428.3505@1.15, provisional ID = Cholesteryl Acetate 10190.4992366695 9757.6120980835 2665.41175720215 10444.96220772 11882.4621998596 10051.2663394823 10843.2096421404 14352.4875761497 10892.1002233603 5086.95453319045 6008.30494934082 1583.62678562165 4255.06442199707 2880.3934282952 3288.79720291138 6577.25610190842 10529.7309062576 3221.42141233563 10911.3920136261 2475.04915594482 3631.45708098995 1731.18965362549 6154.73279678344 3172.72927953983 6118.18507459451 667.207683410643 8596.69050384522 3725.24945281982 132405.98548654 9703.01687805176 2837.4954116987 3397.47253128051 2795.68834487915 6718.23106373239 11967.2563514204 4178.98661486816 4445.07999832154 14919.7196442805 4583.77588684082 426.18@1.22, provisional ID = Win 55,212-2 47710.1364349366 5709.5211581421 60088.7204589844 62825.1733578492 5722.03681762695 6614.16150604246 50268.2712191162 41324.1452996826 9418.51574584963 59312.2709167028 119645.846939926 98825.7354928589 43463.0836941528 41984.6019002521 81819.7141572571 41073.5645827026 53102.6973187256 51951.6638361559 105540.382285217 75139.2735108643 51569.0081183471 22779.7382084272 28816.2077847767 66413.8738180542 27544.3628497315 65910.0905728149 31552.4050625 46045.9251480102 237303.843933716 49070.8661022949 12210.4266252136 33781.2319916816 47758.0458610534 33902.9908169556 65021.8610446167 72716.9588382692 23697.8582174683 62830.948993042 36540.625743866 425.3934@1.08, provisional ID = C8 Ceramide 39363.5138700752 16964.1958261447 48995.3959231568 35064.5684421625 11066.203467865 11713.9720048337 24551.8693893342 20823.4209006152 11917.9814115834 1607.9208421458 1969.82304092407 5358.38016815186 2901.25793345475 3289.00953359061 1162.57247802734 1185.8870211792 8261.89310546875 3664.84140735918 6968.70242196655 3993.43311317444 3862.80885751194 216.204408721925 8163.17391264367 2162.37615875244 828.926389445784 1441.75293800855 9181.02017269135 6471.64949705267 26952.5830460825 11505.5374768066 2247.94452984792 2253.10377686566 1734.16384368897 17010.3683261766 11100.4095967426 2166.77141874099 3331.69191162108 4474.6627213223 2767.23056417048 404.2182@1.05, provisional ID = ST 23:4;O6 36312.6489468746 36956.1986621094 59657.5330429077 59133.0812608104 61632.2182171631 63603.6045968075 53619.7493649435 73341.9454859171 49806.8083779049 16143.0549797206 30958.1352470398 29495.8833624268 13566.7574378774 1793.37624267579 41571.271015625 18191.9458508329 52134.8745619202 48777.5274995485 45397.9647595825 34282.7938607178 29130.7824746928 15529.7279406556 51583.2756996255 39238.4327537079 27665.660159451 69390.6503675804 37450.273248291 35503.7946889534 52615.8708289704 58379.3575854492 16794.9985474524 47734.5786001778 25307.2968920898 51745.1780829248 27106.9836854544 21136.5045219679 31523.4767993164 69553.02417377 32151.2454643617 4-Pyridoxic Acid 49117.1429547119 56287.6171350098 63201.1031719971 63009.7428820801 59151.3496881103 70105.8425128174 67719.9163222657 64725.8743548584 68920.0289141846 29577.8931280517 57313.5799511719 65024.4022906493 18045.5806530762 41115.1430718994 74917.9649537353 24621.588852539 79270.3627880859 98511.9917211914 73319.6145355224 106173.116166992 81783.9037126465 65163.4352001953 86359.8649359131 85108.6019085694 78167.2762768555 106930.726681519 85140.5433598633 59880.8706433105 68138.6782000732 68596.5269885254 62096.6144262695 68958.341029663 72987.0363928222 68937.8149035645 66013.9910064697 76015.5061185302 53058.8608398437 80475.1026411743 66191.0668762208 391.3009@1.13, provisional ID = NA 24:4;O2 143809.295167287 72477.8193322935 456793.833021851 173316.053124268 80487.7591137695 87052.5225117025 130067.147693602 94788.3504914636 144166.847835837 33973.5480430192 36143.2601444244 69206.0140441894 30403.3524785724 14775.6328128419 35420.5284518433 32307.3360023549 44028.9569374085 48186.1487563355 23360.3433428955 39682.2359570923 53465.9511220796 38622.1968838089 37174.3793229065 107932.26771734 41422.432607512 57872.5480448334 71863.4377441406 108273.748817134 45917.2436303797 68835.9151583862 42080.5054853964 44015.0878654265 74959.9443041992 55216.7249625692 50173.2928127852 25731.7801836361 39333.4390100098 43231.1694167945 43581.9548690467 391.2473@1.07, provisional ID = 4-Hydroxyphenylretinamide 666644.563805041 748988.201976728 551938.2793922 549658.49452583 550630.993956547 635017.282440734 618757.272241683 653848.820523915 683345.345632382 36079.350722435 23221.3021229986 137804.357688027 303508.900494804 25182.8922710496 39308.6638235283 47004.8221272647 232792.951533776 165827.737755535 85014.0124410526 64699.7979481351 94730.7775046088 37065.6987059147 597258.994480828 103456.908741941 68020.1385241621 103810.471985095 318778.00973703 189719.811068028 244143.895906615 453869.398498247 134237.416089984 197851.630450999 123371.997190529 361891.952121499 228995.959147602 47300.6467098577 138607.706715228 240454.915422606 190229.450286968 381.2608@1.1, provisional ID = Sphinganine-1-phosphate 1799367.29920932 1855073.74870547 1429705.53688232 1781790.0430936 1776429.53118042 1884258.14999394 1559096.21925047 1636458.03606345 1791947.45883303 374701.214806717 332970.48439682 786228.594119263 543632.310552238 158061.949766869 438532.388139038 340861.508556896 1298276.64786743 799595.847046741 827048.027246827 795489.738967774 756579.374776375 589700.536176743 1702356.95008931 1012290.4791067 860577.885587639 913705.25161063 1526404.62062744 1075889.97493152 852352.047951504 1446635.0433313 868857.4492537 1002395.67304071 800758.238424072 1608650.93707103 1091315.46257239 376521.899199251 924636.154545899 1060537.99690029 1442526.97109531 361.2565@1.18, provisional ID = NA 22:5;O2 or NAE 20:5;O 3318.58638183594 1108.35360168457 127757.071924438 32310.5987032058 4640.72791595459 1092.1325024414 16557.5447924805 6886.02528981531 7622.91083435058 301.763401185752 802.214893646243 2705.43166046143 1013.57942657471 1109.8130342102 721.532412109378 1649.96740967106 1296.03830062866 2869.15031024576 723.507168884275 2172.96506758118 657.984682006834 3989.70692825317 135 19070.8534201462 519.480184020998 10825.1925003149 5485.64242324829 26132.0636308277 10689.5072988942 2462.96666687012 647.564085388182 1296.70951873779 14495.0304022217 1746.6497454834 1619.36410981751 1450.59568395996 387.049169921876 906.87266052246 1902.33733596802 358.1116@6.22, provisional ID = Lactobionic Acid 312719.059160156 254358.338750977 535102.427234497 645170.800236084 707045.691593018 684506.230920166 620872.297352295 646799.607307617 582014.729939576 1126145.66940674 1304375.69249634 1337197.76348706 1108287.76659277 139310.568509338 2265338.07858313 989898.583174927 2286826.63195398 2187085.99744568 1323572.20320056 2397632.74221399 2035653.03452966 1427145.46031934 1960080.42085254 2278132.13594653 1466550.80175684 2488976.86728821 1691070.7459917 1412065.4279093 843548.003593017 1575457.75851239 497324.514743896 2281713.91123877 698858.362257568 793787.384734253 796440.863878784 2143679.33328918 1744166.9735166 2287661.54722315 1723540.07108923 356.2914@1.15, provisional ID = FA 21:1;O2 or WE 21:1;O2 or MG 18:1 32670.6251679993 40310.4066390991 51132.9811322022 50629.4881654599 41328.0046595764 37226.99587815 39332.3431319706 53015.7139361252 41584.8260254521 27166.7098557602 23438.3969671631 41073.33549057 24182.242553414 5736.24971305847 29340.3507244873 26885.3631270304 33586.8175424194 50920.6223086922 40033.1372329712 24790.2357653809 25160.303800354 13699.0740702524 29196.9248938718 27634.4166782769 21443.7485750166 30364.5153255049 30850.6526706696 26412.8778209686 117706.279595053 31808.0594159699 24467.7744373873 23004.3716534057 24715.2416941071 30371.7177497864 47585.6777382879 18300.1559722708 25620.0395907593 39435.9845847208 26369.6586135323 352.3328@1.04, provisional ID = FA 23:1 13890.3736877441 11104.2245349121 26759.6534033203 9127.60334960938 8246.38898437499 11136.9766992187 9465.14689697265 5087.44423095705 9980.84524291991 230.041415939331 135 2105.8410105896 676.484825592041 135 135 269.025888214111 2228.7337739563 1390.36152526856 1675.63915100097 299.26033935547 135 135 5177.18174357153 135 338.262863616942 135 3779.34917694091 135 1475.08100189209 5948.49272033691 135 135 269.645759124756 6217.26138671875 135 784.584963218389 135 135 135 348.2052@1.18, provisional ID = FA 24:10 201284.738675487 103243.206418967 66462.4875297546 119822.242986698 197268.764553408 52410.2656316087 100703.70452046 165178.525072725 54472.2090096611 68345.7738440586 183266.947619171 53350.8603745042 57250.7696375927 135 57050.5314036942 87143.6203824507 71499.9001171303 63472.7177752969 62449.2465437563 67008.4342576676 54357.1489872427 28195.1345299722 43676.884986418 50591.0758817578 37991.4875275822 53056.6871537459 58457.2660562229 45667.2449750478 39494.8866915935 80483.6232426834 66903.455567092 49197.6401113991 93735.856877861 52960.0713647382 58742.9447216035 30337.6287981813 43679.8418312454 70065.354480768 55976.1649020923 346.2143@1.29, provisional ID = ST 21:3;O4 135 1180.13704589844 9271.2153604126 6442.74767456056 4798.14737365723 3232.71163879395 3588.24530462646 7726.70699462893 6566.19921447753 34130.0217718506 35391.329112854 27459.0776733398 7109.31532470706 135 17843.8718530273 15173.8137664795 10387.019498291 12060.1477075195 29905.5601586914 28855.680904541 16663.469355896 11880.116595459 10361.9170037842 11594.383616333 11553.2627392578 13057.6638720703 6975.6316333008 15618.7235467529 10804.8536669922 9507.65472534179 7475.52111511229 10770.0525946045 135 8305.18957336424 11129.2650848389 135 10479.4759136963 10066.0010556641 8761.77274902343 339.994@13.7, provisional ID = Fructose 2,6-Bisphosphate 637977.200160645 679627.991343994 553142.463835694 656383.318937744 582335.739451172 627357.236197021 582977.25384082 767994.25793335 584711.821850586 735335.674603028 400596.018883301 399315.136225831 1055487.46766748 510871.089563721 437090.293035401 545821.4451167 341441.353487793 401088.665611572 304506.663215088 1066367.85541968 395086.557637451 429407.797226074 330894.537423584 382744.213941406 435244.040229492 417602.464287109 617037.320879883 403821.122325439 382194.094929199 482597.106749023 402698.392196777 406699.904640869 472888.018216309 383368.355042725 472217.374692627 447200.059067138 456353.613628418 443523.843880127 509061.512204834 334.226@1.15, provisional ID = 14,15-Dehydro-Leukotriene B4 143949.977968568 97341.7305800787 149795.127092678 201462.644540114 275952.664808193 172536.391161363 680318.722481206 217890.576159796 151151.917082343 45898.2619916004 58244.8754266488 98133.7162773925 100341.593958513 135 57996.7178271373 50947.5003430631 76970.866085575 66931.435493108 59455.3248080594 62247.2942562714 62803.5318344653 32848.5382817721 72762.2358259012 62865.2425654332 49212.7274345956 64761.9621336793 125582.512138718 108362.900339906 54166.4904764769 91668.5614387967 58852.6470618946 63728.2791625687 78831.6950342587 72302.9682962358 69682.3599516645 36822.3128127617 56108.7461384905 82604.738807632 89583.4438603912 324.3029@1.05, provisional ID = FA 21:1 159281.50409127 111993.760776728 185619.059130936 128515.256781036 91217.2027243042 100783.931188966 115757.681349682 114157.201644325 99535.4792704792 3295.80544387197 2515.24034675598 25299.5298919678 16545.3957852229 428.597434234619 6024.34956726075 6200.65366405988 33479.8244041443 21743.6448873587 25194.1504737549 14251.744087616 16932.5062588813 4511.8162861262 46976.7644715376 13360.9408564374 9980.70723185993 11370.2980033822 49109.6014146423 29587.7320357232 45682.9659551959 63001.2347332764 19356.2378443971 19013.8677753444 18232.339705658 72590.8056903724 53836.1655885654 8758.21199212598 18672.3297805786 32918.6405417333 23174.3104919534 314.0604@8.14, provisional ID = N-FormyGAR (FGAR) 377235.952299804 371854.10233203 540104.823378905 539014.25552368 580458.674484863 739234.583427735 519414.692324219 571575.375214846 627188.076213869 1091021.60340332 971388.859882811 1698643.25958886 827780.338531742 269094.614389649 2452364.42396485 963058.570244142 1898510.75277344 4911012.78208986 1908441.41148926 4376858.95848632 2538253.85671094 2399569.09625976 4068176.90097169 4018344.68035158 3313371.41977733 4732803.00161327 2478387.59177736 1571206.70182617 1201605.21448242 2072843.39100585 938345.646416015 2150577.48227539 1053911.62185547 440452.761337891 657515.196503906 2076259.32484863 1860295.15618164 1964761.47130859 1365461.56573242 312.2293@1.17, provisional ID = FA 18:2;O2 151205.853008953 133589.069884009 145016.459285126 133635.054368605 228057.234418945 74194.3921170931 150246.937294719 198010.536940285 100382.300607737 201691.870712119 241905.446381317 158226.323358917 115728.864377866 135 107781.759309235 106517.851825622 142531.34991523 121749.216775025 152905.677142227 109602.511219921 88725.9818958151 60043.0742810068 93283.6751282113 86214.1753489888 48417.5839816201 96291.5250450527 90362.0145679664 94100.4731731346 168115.79731945 137415.728910885 115316.712945807 40598.0620491687 171675.583558197 82255.7791292007 107950.342611064 48754.3164996112 49126.8933808136 117895.50959659 110376.154965867 308.271@1.1, provisional ID = FA 20:2 105126.684608784 61468.6305336866 67669.2283456421 13738.731631794 27543.8506530762 12669.0387848539 12808.3670035934 41487.0024714899 10493.672258759 3588.75138467192 2454.63941749573 53108.8949650574 6972.24105762863 695.115629730223 288.861878814698 1177.69539703369 12261.8138143921 5572.49993306112 7326.01010827638 27302.5914470215 29907.4602483708 712.87611251831 20876.203793967 2998.12146429789 2225.44641649765 6787.09339618993 11591.933526001 35498.6928293688 36488.4905168305 14335.4238757324 4193.59053371715 4779.27834434414 18374.5520726013 27876.2555289035 19116.9028775415 2251.39391233158 3911.76825759888 7215.52834161067 3128.7563824957 308.0302@8.03, provisional ID = dUMP 329578.919738769 300020.068226074 293100.13548584 314823.959797364 241829.683176269 269214.656184082 256986.17177246 339038.672598877 269451.775334473 406289.5779292 288811.87204834 355432.887288085 359751.868186523 275770.363230469 442516.099833984 331527.183090332 358772.845986329 362883.598726074 426208.074125977 643970.913379516 491315.567063477 376787.764129882 456136.790316894 483043.243696289 384659.034655762 443534.372223878 416794.868852538 360471.493905028 289749.208446045 352590.155991211 227819.263078613 376383.948202636 277916.02980957 160270.636518554 278163.020097657 262616.107202149 313935.33977539 316942.257468261 273051.330029297 306.2544@1.09, provisional ID = FA 20:3 364672.32881855 157259.854738271 187049.89477417 13159.7321936927 20198.7561590576 25751.3501026726 12687.2728320868 16974.0040518537 16672.8680339487 6718.28703231906 7325.26724853515 170176.138811646 3153.16419535136 269.336552429198 744.568477935789 323.083526458739 8650.87178833008 2224.6264487474 18804.8145159607 40800.6602242432 74065.7463130422 518.615495376585 12910.2267040572 1459.70106979961 1313.89338025576 5662.08457155121 9706.46901306152 122742.306664164 96750.4660200734 8422.81309997559 3511.98752588618 2833.14236319805 10628.7831517029 78902.7315970812 47425.9242231484 619.449474945071 4934.90791915894 3309.73553864801 3186.72078011942 302.2444@1.19, provisional ID = MG O-14:1;O 135 135 135 29543.7581420898 26793.7109585571 31975.3819445801 135 27828.8043450928 29202.9876464844 12184.6142883301 9997.23152770996 135 13316.1803460693 8461.60224651366 13330.8771835327 11115.1378338623 19324.3663861084 19466.1966553849 17043.0453378296 5307.53308105471 175.906908721924 13592.7278635569 27478.3724383545 14928.6522706604 14456.0013458862 19226.3268086249 24061.1971276855 2697.66508544923 135 25725.7116394043 17697.6140453168 13194.5132958984 15547.5511676025 19600.5975524902 13474.6235594177 8416.97229406738 9543.80860359193 14102.2092424011 14880.5134066772 300.2075@1.08, provisional ID = 5,8,11-Eicosatriynoic Acid 20209.2382952413 17928.8153858657 24905.3477429199 15374.7860617328 29039.2676354981 14290.7266860185 1452547.02826923 15652.5272193604 18664.3847105618 387.8634375 3719.39095306397 10244.0718127441 49599.1038211231 3371.19445617676 8839.23250305175 9752.64168093658 14075.257489624 8024.15764905141 6735.16741528322 7626.22769537353 8856.26847296917 4142.95533373428 10753.6742625203 10295.8835059311 4658.39146904636 5092.04342250203 19256.20402771 12985.3149422789 6211.43904124785 9765.55090332032 8861.33261152506 28812.8784275444 36691.3299536133 8895.82458692454 9305.63827713704 13414.6036997995 3494.49198486327 4567.1531785946 33059.0552563229 3-Phosphoglyceric Acid 308777.515007812 441648.151765625 514917.181368042 463184.138630005 534798.982849732 599937.99565625 362901.224389649 312543.445494872 548135.387264404 636361.504185181 715153.681095947 685772.152289673 365892.171867798 204767.663220825 1058630.04590918 500300.48229541 1060256.42321118 798998.89928772 991061.241424073 1580091.76587231 966323.630339844 680123.103162475 1312814.83326709 1092567.08739673 984702.98026709 1980478.1917395 806551.992995361 533243.838265015 611235.839950683 696072.822008789 557754.365705078 924733.020790771 520694.566035156 751349.902386963 885218.815547852 1276074.69715186 1641129.3051886 1462560.90671668 1265263.34453076 3-Hydroxymethylglutaric Acid 1382428.98264258 1348559.60851758 1538172.18376856 1962218.6769043 2244857.21824609 2017782.32303711 2153365.50725586 2208431.20341797 1760851.38036328 629796.955240235 1244708.34235449 1099043.774021 554059.7109375 385789.075576172 1398473.0499707 760439.57159668 1470532.44198486 1361040.29100586 1621979.60263672 1654347.77759277 1666996.08834863 1408596.25550391 1463589.73668945 1767850.92758301 1572159.98243262 1780655.03587988 1651879.2797334 1971167.30754395 5342651.41560547 1762133.45061524 2327288.6772334 2302218.60267187 3694942.4725 2924131.30573731 2346213.72246582 4772983.04023828 2752766.71724121 3441334.68121094 2973014.93985645 3-Hydroxybutanoic Acid 700391.877098877 799714.666348999 1321218.52734839 1160914.41686133 1356615.55343921 1753757.3466123 1198506.78097961 1356881.30675378 1421434.26099646 470339.945390259 1687772.29659998 1358041.52102356 430278.264397827 73774.1516896973 1858570.69473102 767658.169428101 2547719.87184162 939054.62778302 1668852.17759332 2339073.72770389 1489374.21805374 1633845.76063007 2245137.92386505 1586557.08257837 1709235.48022424 2435599.36128967 1391596.75159299 2038094.41822217 1540535.01395337 2206870.69065942 1410566.52923975 2392006.55710266 1302869.54076904 1835364.65578149 1478576.74368689 2612616.6404892 2400618.21972113 3078091.61821497 2314057.99505481 3-Hydroxyanthranilic Acid 630832.660341139 531689.854427116 940785.294515926 1191065.78439333 1032473.9551388 1303491.40029479 1180932.63673949 1012928.68756375 1051335.29562292 814662.654749798 1448091.31313456 1441502.02285803 550490.183815961 39885.804197278 1635872.97512185 552207.180091191 1668277.77525573 1646219.85376931 1177137.40755389 1678446.66753449 1616737.80798821 1136710.43431078 1615758.72850493 1653561.48629965 1128669.2444341 1718105.10433946 1457000.79935481 1371981.07224866 847081.793234562 1737803.18818627 518853.070968141 1929292.29228385 491356.813832722 947686.543925592 701695.942086151 1250752.25247164 1226593.60175316 1473638.05525524 1270024.18696929 3-Aminoisobutyric Acid 1915452.37491425 2206001.71099487 1928972.44602783 1787034.41074463 1996900.29543323 1831545.34610352 1827438.19341431 2034138.41884158 1896896.68173737 1047759.15526907 1275902.88412683 649722.394352783 1633586.31910011 117172.299091187 602692.494766662 1378771.13128503 757333.633408844 299156.039146973 315223.349650024 274467.852736023 352499.136063598 325957.315759826 268304.896669434 352179.761973877 282484.086924286 284349.925239258 425967.635266724 844094.956469788 2196063.17833343 455703.036700958 1833953.61421771 1079385.43609607 2199702.99472723 1349208.55136627 1367751.40370868 938354.596459351 1103262.44240051 859097.263387451 1190376.16445251 298.2511@1.14, provisional ID = FA 18:1;O 640622.452308756 527031.335043663 674442.457448639 511920.868459362 474312.653132071 509037.56591518 469440.12528799 634307.530494257 506716.169674913 215243.822046581 222644.115617771 363909.703616661 271709.653023904 135 202518.760177306 174706.711432309 385231.622802489 327377.391830277 355131.706033966 306913.157477437 288743.713260151 214335.28245687 457507.927951606 269155.843479709 237984.730469355 308254.892164704 393305.246395609 348707.814045628 437977.037971262 420309.990508118 310316.72584177 283942.033563522 314721.568146935 431532.634175427 414322.354790344 121694.490950697 259474.972986133 333932.629972233 437499.249983882 296.2352@1.15, provisional ID = FA 18:2;O 182911.382111677 138251.568397182 164740.69555872 151712.644466475 218186.33625519 104495.870676922 146109.895322341 151498.217024951 129992.335904217 98399.5453007292 129108.137810323 152708.129370079 141349.762306795 18121.4111507797 86486.6558827213 114676.857314332 113068.463153534 140190.174223646 102025.952061871 99608.5186637072 101415.921737865 49081.3624990237 100970.836173953 76541.130302711 60793.6079800761 113252.1264992 121594.405046346 106298.144169397 103853.076910491 138329.274262829 102000.595377083 65494.0338501182 126287.373709183 96832.0727167957 106231.097440929 36554.5238727073 70276.2948065186 116998.597733161 91456.6280883289 296.1846@1.15, provisional ID = FA 20:8 80347.5286253141 53167.1410505003 87535.1793720492 62499.96711143 75268.8656217476 76855.2490641145 41264.9110923354 96542.5745170227 60655.3544727296 39368.3287873728 101431.89530538 51541.3993389771 68946.6120511909 135 73027.3830079957 41668.1613033047 96375.0463609249 12890.537578572 90637.0976130715 91734.2957004446 72353.6553847832 49978.8345806615 80909.5722365819 65148.4963983472 68203.5535100309 92692.2752994728 75999.0683509254 63689.4311768387 45192.1127299549 78353.7391547793 61532.0576661083 61914.7545138337 61206.6889070892 47049.3959743949 77559.1182457695 13205.6653395762 39175.3957462312 61583.8440796021 44557.1410290689 278.2248@1.11, provisional ID = FA 18:3 1021934.56472534 522698.517504551 793119.624577942 140281.714004048 269597.484164887 179582.000369891 123830.3244887 202117.967681232 152075.071226045 58154.8387325849 94717.0988272094 663587.136133499 56970.4906717815 6538.14178131104 18710.7235778809 36332.4365310999 110904.390479736 18507.2342097367 111862.919409882 215083.074092957 305391.588764346 24086.1791403226 129357.858514579 36179.961172852 28463.2886093413 66949.5512943912 86925.4891255189 362843.770236775 374232.223848067 124128.744787598 39134.0148223329 43614.2943741351 59425.8750708008 255991.71940466 192443.539480333 21161.1298947144 49056.3829736329 93933.7616798253 48345.4848803347 274.2402@1.17, provisional ID = 2-Fluoropalmitic Acid 6471.8447124582 4701.68371650079 8408.14394494534 5964.75051091852 5251.64467492104 5432.85695122266 2846.63705907626 5761.80988643956 5124.6839173621 4777.46288457125 4130.62908865929 4827.74685299873 3640.19761468489 135 3510.40358135223 1791.31851178383 6509.66055726051 5449.17344029015 6238.75468203735 6342.83970638943 3486.09431509583 1493.84791018327 5631.26544073856 2209.83261587868 2730.43223212749 4672.64293991618 2118.04196731567 4540.67863185912 4412.8886528964 4519.58807033539 3076.71625975486 3826.65594485287 3536.74900790215 4232.2520844297 5085.56692523886 1399.19551771244 2896.24792741776 2287.3162389633 5938.31944049105 270.2561@1.11, provisional ID = FA 17:0 955418.978344163 915124.106805772 946449.305522918 861063.323156009 866081.376979652 820252.193902267 819061.216860611 1306342.20201475 816321.247029655 238111.126091972 184254.566861725 419830.11841151 277247.245921636 371861.637633886 287414.310580322 211228.724024608 436581.493488765 416422.91144448 417659.616960633 429662.931645853 489387.437663464 250198.729738492 751422.888749107 541547.505813387 403966.471455427 535640.644095996 844199.171205207 590055.670445412 523027.084544422 616206.381576843 539952.738744096 555146.835690834 714147.016406156 707381.9294748 678657.091483086 281503.772535328 566883.915684839 594007.146382533 837935.546478989 268.2028@1.15, provisional ID = FA 16:2;O 37255.3230670899 26867.8224908388 38948.7225074358 34403.7702718352 25181.8626113033 26995.2041893653 30394.4766981295 42357.7399630904 30162.0755540988 19284.717509777 16650.4145282077 33062.1766511834 21817.9923132304 135 17772.0477573413 11218.8564407485 18910.6552043624 23194.9544648223 25839.3398462124 21644.1270800992 23077.2062464783 15518.8635698714 18904.6550244174 22033.7759406242 17034.1323356932 23242.4714879444 29138.0988342089 24593.3088978187 30321.6958483186 26183.5215150593 23376.9337190743 21138.5751401448 29216.273431976 23310.4000327928 23888.0065942381 14713.4107483244 21541.6912030373 22191.2762735939 21240.4157343629 244.2037@1.18, provisional ID = FA 14:0;O 84873.961737538 44551.3534301073 85303.5568869792 43869.841792956 44515.8274622636 56403.9770325925 36489.2326317368 62000.1301924271 29456.6192096138 83548.1574462342 43055.7406369715 69193.0092288897 30996.6484334314 135 42640.3918174302 28658.9803825284 37012.9944827401 45354.739617124 64432.3049840477 55518.9018825993 51729.2392250975 16352.6754210518 41552.2088588711 49365.6682360601 37842.6668230116 53457.83087783 45396.5087500537 56102.4359159683 55263.073504084 48423.3793703815 44687.5606561936 41964.4358332337 55913.9467563215 49108.8280607039 71812.3983552557 23718.1757601434 47097.8799571022 53057.763188612 57915.4063219209 240.2092@1.09, provisional ID = FA 15:1 249565.295844639 200265.581858627 283425.679966946 227373.817596056 173449.173775864 185173.161148613 214076.456285034 255661.742627113 196045.903013218 29590.727699203 34601.6244647584 88862.9500366238 70611.8653362434 135 46478.7044287574 35352.1278332902 123518.189170232 89448.338069916 89731.9741667633 93855.2145573654 84689.086653032 35245.8364116325 158296.702868374 74137.503927535 50125.7818074296 88641.7863546501 139545.963453407 108928.679607201 123617.260503815 158619.250025683 94630.5506598276 84652.5968265022 122902.534439942 154809.103045124 139157.003180673 37535.1474717632 79415.2123741243 105817.4405399 100442.312449814 230.1883@1.18, provisional ID = FA 13:0;O 89959.3690630827 80895.9478628424 90399.6726115864 93475.8719326994 48863.2663289919 82197.6899285948 60140.4791968361 71732.3809412804 64876.7489785173 35978.0729402267 49805.2629727364 50861.4050587376 27136.5361573986 220895.584487716 49637.4421019658 28460.8224594985 47494.2562567233 36732.5017135028 85999.8769449328 45919.6264442231 57448.2351994059 25850.2793879724 36785.942045022 53582.102399686 47577.9344917526 51719.984910616 54357.7416072082 67418.5818278399 89702.7872222298 84837.3642445416 60323.1652648442 73419.4205877596 72993.5382508087 103341.449339061 105096.873121677 27068.8923150508 63090.5882309335 73192.3681408935 62135.7832188423 226.1931@1.12, provisional ID = FA 14:1 89437.6788965975 73472.8606450547 79509.1719793129 79252.9542764044 70816.662813015 67715.0441472006 77511.6801554394 97774.8293686285 69772.0304879284 29234.2075453365 24715.0099921513 45525.5197256565 38012.5530036831 154848.944634725 37304.1651416742 24235.8267620382 53595.1095241737 52496.0462178787 42584.5357296317 73555.8742277112 59265.2016258479 21180.3591289567 67845.506942491 54401.9441568325 38309.8757837841 61345.0252208243 75085.8937064601 61314.4113238161 58222.1835486038 67026.8019430177 49232.3148339769 47656.8815637875 82238.7386852266 67359.7839973097 61370.5792375923 17426.4743125921 46406.2129410064 56898.6626000099 48467.7389319487 214.1935@1.13, provisional ID = FA 13:0 204038.721093367 161741.12423367 221953.942204439 177175.096373016 152945.2396639 154593.536711036 172804.078769508 191642.941437231 162354.948790529 62382.6748295044 94402.0688776007 124928.436406922 83427.9659860811 314772.980099691 92490.691418749 71549.3313661246 143878.102512095 114915.135305859 124399.621999081 85318.3493142543 121777.275784462 67779.5324490493 147124.046295527 117400.673117139 88587.9668723565 129827.111336224 151134.162493494 140281.035459638 161195.710661163 146334.475651817 121029.864688239 109378.514182107 124521.642694509 157785.559875372 166896.288678616 67034.986326251 115291.500590321 141357.810244592 124360.328260308 200.178@1.14, provisional ID = FA 12:0 709445.498908033 607151.575612562 961676.490268202 630776.64464727 731086.188112183 662758.972925057 589201.896291534 862837.608760194 598376.886587201 313023.504117029 940465.9162323 514152.391702733 480641.183572037 82263.6502454701 489002.011112929 382023.276941664 744377.934205485 370217.541028011 593167.472237885 363570.649626817 613173.391331363 423292.59747409 664745.343883255 530169.20980733 452701.52823599 702108.660803174 597359.456489276 516864.652411289 618669.77788386 677941.043148422 477395.618948536 457392.634850176 546074.045610046 576377.456677536 601567.297279224 358248.909525982 431891.756995493 608134.698974859 494112.998215367 2-Methylcitric Acid 571317.365714722 621057.306986816 610248.816222534 614520.283863648 642231.160890381 600056.69881189 596930.291107178 708492.700334961 592199.219240722 470587.515381592 480212.063870239 774460.910723145 423893.233636231 398807.040012207 800285.360301514 485161.240957275 701512.557671632 885796.689201538 882630.823161011 930301.306296509 880891.155371705 845832.624273315 868420.277083984 898149.712207031 897126.791681885 947808.550629394 853799.590567627 743183.344461669 742645.187875976 853335.525458374 597897.429052491 637392.522679443 690523.222857422 618152.525482178 601845.954041748 714513.211981201 621823.462413087 666404.5973396 632331.540629273 2-Hydroxyphenylacetic Acid 98983.4411816358 284286.983062164 145192.407368774 260312.53648325 196907.019686279 153535.943336514 231062.904280224 206125.785855198 149491.801392097 144359.589269911 141877.137101975 190228.274962438 143921.350405085 5690.55082770627 132964.430904968 141736.483792695 136846.996725586 155659.833114706 209522.063053894 122261.448764156 182916.036807002 84980.2521314464 151439.112053201 214762.954180838 175932.601814753 200988.151259829 259810.149932922 189948.733604156 245223.776211047 184052.772098389 231060.28563674 186672.560677774 290512.940421143 224261.216434479 254510.874728774 136113.366473489 217386.897273499 216252.575863449 167279.575754455 2-Hydroxybutyric Acid 264943.089753208 160616.000414638 182960.297294909 227387.156929813 179679.38249461 189815.221677418 232856.523356068 160973.943211029 192690.057831581 230339.987546113 265681.577675034 62946.5516825896 224996.41399916 49288.1090565186 100159.490608102 223555.913485647 315790.82913525 78305.5189471993 213312.706204617 217838.183521427 219835.608679344 214128.250230362 233505.940168774 222073.889856224 216485.136678986 214057.605318619 216770.841782894 368457.920500092 280139.325051475 372393.552312866 324063.795170025 428851.594627254 318757.302165859 239277.652241276 213316.054808041 232657.807741077 194776.975782333 227510.947403267 209514.502728523 2-Aminoisobutyric Acid 67103.4979078369 82791.0930090027 94811.6040991822 111579.655847321 136964.95338501 121997.278132706 114801.170001221 132479.674178162 112378.863201813 115814.03986351 130473.57405304 83531.9953266297 103748.567847519 12059.0882558136 140091.47485733 108202.778998535 145011.653175201 109239.627813873 93323.9695938111 132858.410582809 100970.463118195 94903.2435960389 104319.755950928 106423.586052643 97364.6107825928 132687.740734619 89900.9183944092 103538.525937653 102243.920181351 97825.4789183045 86991.6828305054 161170.104351593 77076.5802800293 108041.31120459 100244.968992157 192952.003093323 159889.729487763 209751.70512619 163468.559422226 198.1621@1.12, provisional ID = FA 12:1 176150.958810503 149622.267277993 183076.325703745 190058.347257519 151442.213502323 161162.850495094 165976.842930738 150284.689152331 175875.802059872 77159.487616535 114372.463752146 105497.611566397 82032.6076822527 7824.60880584637 112947.066019946 90167.8456705081 126654.053899732 117407.443775998 193016.497859261 85796.0859200744 124029.706154536 63540.1820112485 120782.628020113 123247.00862575 94622.6777001028 125744.906406185 138357.695326733 147067.929381536 155428.347288224 142718.575717449 127460.324562375 137120.150095252 133472.11197671 165857.775714208 166803.784514837 72550.0168672834 133133.026392937 147880.449316061 146490.349428074 197.0603@4.55, provisional ID = Dopa 788988.528276333 966255.942983697 1759716.93059782 1573291.24749617 2344646.54514703 2654278.28599982 1547818.44553299 2056957.53747379 2146001.80399165 3881020.31980805 3713591.04476269 2376830.69566492 3141191.66599304 64121.6878153763 4515682.81539078 3066679.07241431 4953794.04351124 4068682.77090906 2827336.8734885 5484286.03013321 3618382.02039572 2627649.86931329 4721379.97408177 4104104.1561194 2709582.33712952 5391913.93109842 3041884.11898254 2966584.16174391 2606205.89010411 3259651.90095266 2054423.51331847 4751105.43220544 2044532.11707448 2652019.79193912 2682282.99252936 5859963.8735343 5574216.43666162 5666756.68609479 5483464.46014835 197.0033@7.65, provisional ID = Selenomethionine 4474978.94207031 5358214.0305918 3617155.47603516 3866904.80481397 4427651.17434131 3255643.33037866 3986930.47103931 5435891.63227661 3751101.23714624 593467.257280518 1020623.81077209 1061873.06716626 720780.14637378 946908.045974853 879073.020801635 804598.254689453 944153.229627075 869904.438777344 1005963.32472729 839934.229458985 876629.213736939 933246.730805175 848291.518815918 859001.667252198 926843.960023682 801201.648543945 926467.213984375 1255232.12041211 3274195.34811255 1068712.776177 2492505.86207471 1412930.0484856 4005566.84898071 1827328.27568481 1933402.75504907 1528042.34692627 1484517.10867157 1205067.99081006 1531569.51428833 188.105@6.27, provisional ID = FA 9:1;O2 1722583.24468506 1689600.73695313 1852592.9253125 1289998.13684619 1583448.88976855 1193984.22178565 1232430.00095117 1534032.21136035 1256392.87211231 1202777.80449219 2389459.55650391 1358805.23400293 1150392.43134155 723694.939409668 1263978.14497559 1025845.503573 1353316.38217774 914921.756748048 1085923.04364258 1047664.56293945 1228952.2970332 1134790.58383789 970567.977109375 1163449.17213867 1094074.3700293 969806.911077147 1332521.67418555 1648313.6870166 3138544.84656738 1135476.68855469 1705965.26761523 2158303.08981445 8104961.94100586 2187198.93339844 1361284.55672119 14104403.8704346 1994703.1854126 2889617.24854053 2332393.23874219 184.1464@1.15, provisional ID = FA 11:1 111420.177032886 88616.7945305881 119527.874857143 134627.930937252 103653.217861099 116766.30468177 109650.125621271 105828.22489729 114597.862625823 36331.0538549176 52599.859893589 54296.7561205292 39208.5168324733 135 55471.6808092862 52929.975117223 57241.8965417709 69121.0452122264 102174.627307288 43512.6657696686 88974.6018276403 35051.6750374666 63185.8362472896 82805.6920822115 52090.7014412287 67217.8326390321 81413.9883889961 90777.1696021986 111629.21760094 87719.8422992516 86237.3686778744 88145.2027177023 87297.59951778 144038.063639897 117284.468536409 48157.1575725179 114076.786138134 132042.582164913 112275.005540575 184.0734@1.29, provisional ID = 4-Hydroxy-3-Methoxyphenylglycol 83721.0859472656 149366.891560563 167955.869898807 252553.303296632 113591.470309179 85264.1005263483 237970.376416094 174673.757455355 212785.969680033 257863.395122813 285551.913339519 266999.377370584 158467.482144093 135 2904238.83733549 201564.939987148 321287.597821189 159725.041204162 709511.327552354 304609.881779949 422481.063758044 222421.644557539 146910.028792243 191029.726658562 177886.837837577 182179.650824351 291652.412955972 305802.907165764 74348.0295068359 277492.425583384 239025.671560527 336664.323059317 227331.663464251 314362.39276219 192900.090218518 141506.077510274 324265.697801025 551636.253585148 333731.045699989 173.0517@2.01, provisional ID = Cinchonic Acid 135 135 135 2901.27279052734 135 135 2711.69419677735 4849.76069091797 135 4216.22905700683 37648.9237687158 2113.79976562501 135 135 16724.9528137207 6083.30137390137 6543.76701721192 15032.8827426615 24366.9236309815 5614.63536132811 11044.4944902081 8692.81363476851 21292.6241387858 135 17745.3760839844 3628.17715356445 11718.4734283447 3214.58849635745 135 24519.7282781982 6866.70876953126 2101.67004516602 135 135 135 135 135 8661.58067016601 9723.08121337888 172.1466@1.15, provisional ID = FA 10:0 333724.316033229 333069.394489187 423607.566745911 356985.22613336 340145.050957947 359789.588611477 331927.98621274 403478.385339258 341250.266790397 145715.637568359 424010.06061264 281779.102795105 212068.136057011 57107.7971579647 298575.064199219 211554.898886414 310030.995553467 245974.599142761 298472.259364777 206685.731201477 363608.038408295 250380.017379782 296467.032810059 327656.337456513 260472.213641357 346255.239862671 307634.100879883 326054.961445923 349964.742679329 304354.292747193 277760.275233917 268792.956187744 319813.674003601 377169.171980366 363120.470125427 246861.129150346 374343.865647583 373044.624349184 366141.168865923 169.0047@4.86, provisional ID = Cysteic Acid 819256.699398933 942724.97881097 1180901.48428827 937838.561305128 1170603.03863098 966746.68941477 1008713.80893198 1174418.52984593 1201920.08544099 832472.798319038 1010643.64720161 659206.358142219 979217.905075918 79299.7015152149 1279787.01265417 755092.872009016 1158271.33643311 1235147.67570185 953189.474528258 1376374.99112775 931536.01490302 825830.00230835 1299747.81858734 1213328.53282689 904764.285288931 1472627.61154272 814043.548706941 738102.428775025 1214419.87301611 448053.977318237 1043867.37743614 830761.377711049 1159988.42064697 991164.815052968 1154167.78436224 971984.745311401 1011985.60635258 1138622.96191243 1019568.75742621 168.0416@1.21, provisional ID = Homogentisic Acid 154762.469604735 108142.998425888 100826.220098877 99956.2694929342 125578.082411499 120119.067461145 91027.4335431337 128296.697514573 104605.301033502 96466.5291904269 69558.0242016602 61003.1665124512 59753.0600583654 135 62153.7386207276 47505.4702965398 60095.8208868408 25751.6557176695 15033.5958935547 23955.6113763428 16661.4174725342 21171.2823010254 44685.9154551029 40854.1322871047 16692.7064086914 26959.4404638672 37132.6397821044 66085.5846703252 170365.362274823 72899.5450177001 155341.072188436 109319.461939392 233329.791463623 86397.6927062321 102458.738798504 146724.310090989 126488.848956909 98895.5664426383 101015.642070007 167.0274@4.08, provisional ID = Quinolinic Acid 344325.120473633 287354.321909179 1465360.59765625 1765948.84904785 1613047.94529785 2716066.04215821 2177982.16191895 1392098.85409571 766239.940615234 423363.956722656 135 6249231.38442853 1365472.43494141 135 10613419.7515835 443788.613496093 13151951.1897729 2774140.61157813 135 135 2063189.35880859 6058440.05207727 11666900.9684818 652495.852929687 3093930.0848562 14201278.3642787 427221.700253905 7936571.15072973 2865517.81921875 14205035.6496649 1090572.78941406 15373702.4855081 1532914.77396484 9065618.36394608 3666458.85839374 13530120.2003203 11227241.0748265 13769816.8104368 12935224.5885094 164.047@1.24, provisional ID = Phenylpyruvic Acid 26045.7854229364 57318.6615543742 36605.767119751 52949.3598848829 53592.6748175049 47384.4773303499 38470.4625291886 33867.7173035588 44131.6977658258 68811.424710494 109949.36598938 86612.8685852051 32263.8107946453 8101.61867065429 70797.3628973388 32815.1697180176 112021.519461304 56498.2626563621 152895.15092041 85404.8302089844 60320.7946501484 16622.9133288574 27412.238111074 35034.239733697 29537.3505812988 39247.4506670747 29698.85328125 55922.0469673429 108165.769213794 55272.9187585449 64980.4420379419 54630.8269481087 119538.685655518 80090.9489167414 164877.531522994 103244.279323306 72590.6066271972 75923.8647327337 63178.4518547244 159.0708@7.49, provisional ID = Indole-3-Acetaldehyde 283502.70654541 265342.016829834 259881.502498779 265812.392574463 243506.086431885 238739.351869385 252198.260049927 258514.109015869 268369.241656494 12109.6782598877 17400.7770489502 23970.6460546875 31248.8226690674 49030.9990563965 11999.1013640136 36080.5301716919 12724.0880572509 15346.9901641845 23165.2271990967 9570.78643264774 14307.7793457031 16397.5395129394 9318.91973175048 9729.27057006834 30576.7061206055 13113.176722107 25745.7479174805 58302.000564209 147335.698372314 38398.9995588378 144890.628071289 47736.0671649169 155482.211407471 151931.332364502 159023.51702832 95700.2731817626 94402.497338623 94959.7669932862 107911.590078125 156.1151@1.17, provisional ID = FA 9:1 192491.216981252 185771.635612262 185312.460946766 190394.145912216 169254.175848824 161813.787480384 172659.488092673 190503.491735343 173404.198593084 144071.933701795 248002.060669389 224845.394079361 142773.263614385 135 227569.226354561 151817.300779004 183769.508147713 196037.694533478 243165.479124863 156810.83922747 276672.760676644 144417.872498889 166195.926588784 236779.019284149 181370.587918604 235738.923545763 200187.371417522 272280.523805222 213080.497779802 203786.728763313 234036.733600856 251194.184774715 267849.019428024 252795.491401305 232531.150593253 167656.829146291 236133.586532135 212705.611254485 230749.88634277 153.0098@7.06, provisional ID = 3-Sulfinoalanine 25207.7614283753 20475.3018460083 31707.3352451782 29016.2585945129 32912.1295043945 58274.591081543 28329.8273823547 31656.1595695495 45978.539647522 65630.8554172973 83824.834404541 41744.170909729 52971.3949713135 24990.5439802551 81283.5920958863 73294.7934223633 140621.182820282 75300.3049602051 64789.4072203369 95029.2369589234 78985.4396224976 41312.9115286255 66519.5026269532 69964.2810664062 34458.2596339416 88858.1496694947 37532.1080813599 74836.2997644043 37896.941468811 42303.2305193787 35793.9036593628 78511.1381355896 62038.6095822144 37569.6342359314 44524.9531719971 48742.0275478516 62997.2244290161 57246.939182434 58207.6811341857 144.1152@1.18, provisional ID = FA 8:0 230000.893072289 244269.779149234 255371.544996338 271380.421123777 225956.598057861 186675.053923889 270679.647148778 282436.034897236 267258.026896912 133891.844184554 1324718.61326904 226180.711362305 201443.259243394 41098.5472335754 293704.651974792 219764.319210405 309448.996093445 234064.405898759 245933.536668091 194372.355097168 369851.162092718 195300.726420173 179087.657516685 279473.034911842 297330.711548329 291608.447232016 256943.618396606 249139.939539417 398664.572988699 207878.459454956 225897.387503743 245670.322807094 249061.961650391 377580.747437166 335325.51294034 219407.410959361 353774.442595215 428730.640152528 389679.084500562 136.053@1.21, provisional ID = Phenylacetic Acid 1475668.25525397 1344765.87774898 913553.147122803 1450533.70521183 1339407.9983136 902654.562853089 1488882.88419291 1337654.48087572 987128.259568705 3370324.0104838 2369989.30969238 3180323.3409082 2977616.26872925 29125.2043642263 3203083.50095947 3256989.26466493 2340424.45094104 2490973.04777196 2986377.51282104 2227876.06771326 3464754.10969958 2288442.55230911 2018182.5240437 3460710.11859259 3034617.37693894 3230173.78595268 2081852.43024292 3936012.01775853 2671080.24463963 2379303.85303955 4520135.432081 4453639.72810591 4008158.96980713 2918727.10191665 3318046.13242737 2464028.29961179 3944249.70028442 3269187.5210316 3679020.61830795 130.0627@1.2, provisional ID = Mevalolactone 304686.919375591 170527.737766418 283716.152446594 296771.339240761 278440.543385468 309955.997558765 305906.754023083 368280.043787964 294156.301698919 83110.9068654833 92477.0390029907 119923.91307785 82495.4133396429 144218.618118466 138306.105383768 93668.3428538389 123366.387947723 147089.996043436 187718.676442505 125312.9411297 171397.824689152 77990.2374588132 120703.24141147 171393.823957511 141884.096719271 155547.627305368 174459.676242065 200791.555478423 336779.570742911 187658.49353241 289530.402968695 207560.855579151 414618.200439453 382484.593589365 329091.342323643 193619.552037904 292040.108884979 330757.462164322 288259.593100521 128.0584@7.62, provisional ID = 5,6-Dihydrothymine 135986.527568359 145471.125792236 244539.089067383 228879.377822266 273109.679637451 320265.029360352 241222.801009033 210803.651447754 277338.084934082 619710.143306396 758113.055802124 384088.616168213 642137.254819336 7405.55228271484 392147.529844849 643353.512145508 423560.247323242 218671.175569702 311442.198749695 270573.095966614 231890.756923828 243842.103470459 217788.289973755 235197.360794678 239059.770305176 278038.028566894 225578.080478516 332241.622569336 302431.269291992 236938.637515869 289583.906857666 446319.152887207 208461.396699219 342296.282922363 275804.893518067 404343.131315918 383956.270904785 436673.367650147 408428.691682129 122.0369@1.22, provisional ID = 3-Hydroxybenzaldehyde 331909.731356954 218309.669243415 274413.868979473 515564.076335514 167553.504785252 152634.335459995 128334.996945858 167602.113895455 166808.598463553 1811950.35188788 1948859.99242212 1607416.34819242 1493906.25587762 834092.870962393 1297783.53693703 1644981.77870651 1359204.5514781 1272849.68344377 1803976.3883876 1821939.18264136 1733582.13150169 549875.538411216 1256060.27021842 1054867.77472159 816919.575274231 1488135.43843972 1457019.78474839 1912533.37083106 2036262.39822099 1475700.20063614 1576967.03148771 1994681.0731927 1392869.53706323 548151.267321831 1205614.60695202 240511.201576468 1011296.38112809 646319.956278984 956789.491196374 119.9889@3.19, provisional ID = Mercaptopyruvic Acid* 2658124.13428223 2430758.82580664 2652877.02898926 2295561.31624902 1747026.28293066 2184714.57534277 2220761.55209863 1744180.46011719 2563815.4091084 874664.970612793 882508.126213867 1433941.29710449 1046484.11981445 816.934110107436 779497.66687378 1382328.47050293 728513.978276367 972648.700843018 377175.376330566 329762.453999787 256081.336845703 431714.350276856 409818.480766601 169236.124243683 441367.684160156 318988.731612793 274982.077487793 1871097.41450098 2334293.4569375 1624653.67291016 2496984.19568901 1207925.55845215 2152905.48213672 2292229.7526416 2282391.26163086 1344603.71061768 1309272.67093652 1296132.47902075 1397516.35859229 116.0839@1.28, provisional ID = FA 6:0 121376.032801092 161428.663725684 120709.934808044 140586.589347618 149388.529189148 112021.654552391 161835.099611305 193605.162794955 168226.722946502 206463.267507863 429237.645467987 186501.592596893 217801.048399317 115426.141841856 211427.663538635 240112.538245486 171753.673302277 146108.781841319 187962.448064026 159057.767432861 178061.450699186 130648.969331559 190791.804819998 169638.516749517 163179.789147566 173779.235612669 212538.16121814 164197.260938668 215164.013130796 159029.182111816 149260.397775002 232198.085328445 223752.810732727 194508.156459186 178872.171009106 310896.658482576 220888.915699158 318053.169588709 171284.181232491 100.0159@6.61, provisional ID = Succinic Anhydride 825221.613877197 855621.998982422 1776357.30217188 1119377.38610596 1055466.51175073 1493902.66732837 1017847.24995459 969153.345012939 1245702.47915576 1085306.62006543 2357652.73544214 2131551.07361841 771289.401247314 850300.713507324 3105985.22432056 1549257.21173071 2830597.44372217 2708720.97142798 2473495.73188452 2998036.93700977 2866699.90785376 2396587.24979272 2626886.09017895 2880344.45103296 2482847.28216773 3117422.84545068 2449343.37217285 2730139.09016577 2248597.34985449 2523238.34420874 2165165.33978564 3465523.04695947 2179719.97391528 2174025.92903418 2186235.44736695 3327503.53576245 3181478.90576831 3238749.46301978 2973526.87033911 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 Valine 1182 C5H11NO2 117.0792 117.079 1.89 6.47 KZSNJWFQEVHDMF-UHFFFAOYSA-N Urocanic Acid 736715 C6H6N2O2 138.0429 138.0429 0.2 2.32 LOIYMIARKYCTBW-OWOJBTEDSA-N UMP 6030 C9H13N2O9P 324.0362 324.0359 1.03 8.28 DJJCXFVJDGTHFX-XVFCMESISA-N UDP-N-Acetylglucosamine 445675 C17H27N3O17P2 607.0817 607.0816 0.22 7.95 LFTYTUAZOPRMMI-CFRASDGPSA-N UDP-Glucose 53477679 C15H24N2O17P2 566.0548 566.055 0.39 7.98 HSCJRCZFDFQWRP-LPTOLDDLSA-N UDP 6031 C9H14N2O12P2 403.9941 404.0022 20.04 7.98 XCCTYIAWTASOJW-XVFCMESISA-N Tyrosine 6057 C9H11NO3 181.0742 181.0739 1.69 5.56 OUYCCCASQSFEME-QMMMGPOBSA-N Tryptophan 6305 C11H12N2O2 204.0922 204.0899 11.38 5.18 QIVBCDIJIAJPQS-VIFPVBQESA-N Thymidine C10H15ClN2O5 278.0631 278.0669 13.84 1.53 Threonine 6288 C4H9NO3 119.0582 119.0582 0.36 6.89 AYFVYJQAPQTCCC-GBXIJSLDSA-N Thiosulfuric Acid H2O3S2 113.9447 113.9445 1.44 8.1 Taurolithocholic Acid 439763 C26H45NO5S 483.3081 483.3018 12.94 0.77 QBYUNVOYXHFVKC-GBURMNQMSA-N Taurodeoxycholic Acid C26H45NO6S 499.3045 499.2968 15.5 0.79 Taurine 1123 C2H7NO3S 125.0155 125.0147 6.69 4.46 XOAAWQZATWQOTB-UHFFFAOYSA-N Sulfite 1099 H2O3S 81.9726 81.9725 1.65 2.44 LSNNMFCWUKXFEE-UHFFFAOYSA-L Sucrose 5988 C12H22O11 342.1178 342.1162 4.64 5.6 CZMRCDWAGMRECN-UGDNZRGBSA-N Succinylaminoimidazole carboxamide riboside C13H18N4O9 374.0953 374.1074 32.29 7.77 Succinic Acid 1110 C4H6O4 118.0275 118.0266 7.55 6.62 KDYFGRWQOYBRFD-UHFFFAOYSA-N Stachyose Hydrate 439531 C24H42O21 666.221 666.2219 1.29 6.43 UQZIYBXSHAGNOE-XNSRJBNMSA-N Sorbitol 5780 C6H14O6 182.0791 182.079 0.34 3.42 FBPFZTCFMRRESA-JGWLITMVSA-N Serine 5951 C3H7NO3 105.0426 105.0426 0.07 7.18 MTCFGRXMJLQNBG-REOHCLBHSA-N S-Lactoylglutathione 119450 C13H21N3O8S 379.1069 379.1049 5.18 7.51 VDYDCVUWILIYQF-ALKRTJFJSA-N S-Adenosylhomocysteine C14H20N6O5S 384.1219 384.1216 0.81 7.61 Pyruvic acid C3H4O3 88.0159 88.016 1.64 1.36 Pyrrole-2-Carboxylic Acid 12473 C5H5NO2 111.0324 111.032 3.35 1.67 WRHZVMBBRYBTKZ-UHFFFAOYSA-N Pterin 73000 C6H5N5O 163.0503 163.0494 5.46 2.51 HNXQXTQTPAJEJL-UHFFFAOYSA-N PS 42:10 C48H74NO10P 855.5099 855.505 5.69 4.15 PS 40:8 C46H74NO10P 831.5098 831.505 5.73 4.06 PS 40:6 C46H78NO10P 835.5292 835.5363 8.54 4.11 PS 40:5 C46H80NO10P 837.5335 837.552 22.07 4.07 PS 38:6 C44H74NO10P 807.5036 807.505 1.78 4.16 PS 38:5 C44H76NO10P 809.5139 809.5207 8.38 4.08 PS 38:4 C44H78NO10P 811.5283 811.5363 9.9 4.19 PS 38:3 C44H80NO10P 813.5336 813.552 22.6 4.15 PS 34:1 C40H76NO10P 761.5232 761.5207 3.3 2.18 PS 34:0 C43H74NO8P 763.513 763.5363 30.52 3.79 PS 32:0 C38H74NO10P 735.508 735.505 4.03 1.97 Proline 145742 C5H9NO2 115.0635 115.0633 1.49 7.51 ONIBWKKTOPOVIA-BYPYZUCNSA-N PI 34:2 C43H79O13P 834.5213 834.5258 5.43 2.53 PI 34:1 C43H81O13P 836.5306 836.5415 13 4.15 PI 34:0 C43H83O13P 838.5369 838.5571 24.12 4.18 PI 32:1 C41H77O13P 808.5115 808.5102 1.63 4.12 PI 32:0 C41H79O13P 810.517 810.5258 10.89 4.12 Phenylalanine 6140 C9H11NO2 165.0791 165.079 0.74 5.43 COLNVLDHVKWLRT-QMMMGPOBSA-N Pantothenic Acid 988 C9H17NO5 219.1112 219.1107 2.41 3.87 GHOKWGTUZJEAQD-UHFFFAOYSA-N Oxoglutaric Acid 51 C5H6O5 146.021 146.0215 3.58 7.83 KPGXRSRHYNQIFN-UHFFFAOYSA-N Ophthalmic Acid 7018721 C11H19N3O6 289.1278 289.1274 1.43 7.84 JCMUOFQHZLPHQP-BQBZGAKWSA-N O-Phosphoethanolamine C2H8NO4P 141.0194 141.0191 2.17 12.39 Nicotinic Acid C6H5NO2 123.0353 123.032 26.59 1.67 Nicotinamide Mononucleotide 14180 C11H15N2O8P 334.0479 334.0566 26.05 9.19 DAYLJWODMCOQEW-TURQNECASA-N NADH 21604869 C21H29N7O14P2 665.1142 665.1248 15.89 6.22 BOPGDPNILDQYTO-NNYOXOHSSA-L N-Acetylneuraminic Acid 439197 C11H19NO9 309.1065 309.106 1.68 6.17 SQVRNKJHWKZAKO-LUWBGTNYSA-N N-Acetylmannosamine 439281 C8H15NO6 221.0902 221.0899 1.19 6 OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-Acetylaspartic Acid 65065 C6H9NO5 175.0484 175.0481 1.87 7.54 OTCCIMWXFLJLIA-BYPYZUCNSA-N Myo-Inositol 892 C6H12O6 180.063 180.0634 2.16 4.8 CDAISMWEOUEBRE-UHFFFAOYSA-N Malic Acid 525 C4H6O5 134.0226 134.0215 8.03 7.81 BJEPYKJPYRNKOW-UHFFFAOYSA-N Leucine 6106 C6H13NO2 131.0948 131.0946 1.31 5.77 ROHFNLRQFUQHCH-YFKPBYRVSA-N Lactose 294 C12H22O11 342.1163 342.1162 0.26 4.24 GUBGYTABKSRVRQ-UHFFFAOYSA-N Lactic Acid 612 C3H6O3 90.0323 90.0317 6.73 2.64 JVTAAEKCZFNVCJ-UHFFFAOYSA-N Isoleucine 791 C6H13NO2 131.0947 131.0946 0.54 5.98 AGPKZVBTJJNPAG-UHFFFAOYSA-N Indoxylsulfuric acid C8H7NO4S 213.0109 213.0096 6.2 0.77 Glycine 750 C2H5NO2 75.032 75.032 0.38 7.7 DHMQDGOQFOQNFH-UHFFFAOYSA-N Glycerophosphoserine C6H14NO8P 259.0462 259.0457 1.92 7.48 Glycerophosphoinositol C9H19O11P 334.0669 334.0665 1.2 6.7 Glutathione C10H17N3O6S 307.0868 307.0838 9.75 7.63 Glutamine 5961 C5H10N2O3 146.0697 146.0691 3.82 7.62 ZDXPYRJPNDTMRX-VKHMYHEASA-N Glutamic Acid 33032 C5H9NO4 147.0539 147.0532 5.05 7.7 WHUUTDBJXJRKMK-VKHMYHEASA-N Glucose 6-Phosphate 5958 C6H13O9P 260.029 260.0297 2.76 13.54 NBSCHQHZLSJFNQ-GASJEMHNSA-N Glucose 5793 C6H12O6 180.0638 180.0634 2.29 3 WQZGKKKJIJFFOK-GASJEMHNSA-N Glucosamine 439213 C6H13NO5 179.079 179.0794 2.08 6.48 MSWZFWKMSRAUBD-IVMDWMLBSA-N Galacturonic Acid 445929 C6H10O7 194.0433 194.0427 3.34 5.42 AEMOLEFTQBMNLQ-BKBMJHBISA-N Fructose 6-Phosphate 69507 C6H13O9P 260.0296 260.0297 0.46 9.11 GSXOAOHZAIYLCY-HSUXUTPPSA-N Flavin Adenine Dinucleotide C27H33N9O15P2 785.1531 785.1571 5.14 7.98 FA 26:1;O2 C26H50O4 426.3708 426.3709 0.23 1.13 FA 24:0 C24H48O2 368.3653 368.3654 0.36 1.07 FA 23:0 C23H46O2 354.3496 354.3498 0.51 1.08 FA 22:5 C22H34O2 330.254 330.2559 5.69 1.09 FA 22:4 C22H36O2 332.2704 332.2715 3.4 1.09 FA 22:0 C22H44O2 340.3339 340.3341 0.68 1.1 FA 21:0 C21H42O2 326.3185 326.3185 0.06 1.06 FA 20:4 C20H32O2 304.2404 304.2402 0.56 1.09 FA 20:2 C20H36O2 308.2706 308.2715 3.02 1.1 FA 20:1 C20H38O2 310.2873 310.2872 0.39 1.09 FA 20:0 C20H40O2 312.303 312.3028 0.54 1.1 FA 19:0 C19H38O2 298.2866 298.2872 1.95 1.1 FA 18:4 C18H28O2 276.2085 276.2089 1.56 1.12 FA 18:3 C18H30O2 278.2247 278.2246 0.43 1.12 FA 18:2 C18H32O2 280.2407 280.2402 1.68 1.11 FA 18:1 C18H34O2 282.2563 282.2559 1.49 1.1 FA 18:0 C18H36O2 284.2728 284.2715 4.47 1.11 FA 17:1 C17H32O2 268.2403 268.2402 0.26 1.1 FA 16:1 C16H30O2 254.2249 254.2246 1.26 1.12 FA 16:0 C16H32O2 256.2417 256.2402 5.74 1.12 FA 14:0 C14H28O2 228.2092 228.2089 1.18 1.13 Erythrose 94176 C4H8O4 120.0427 120.0423 3.68 3 YTBSYETUWUMLBZ-IUYQGCFVSA-N Ergothioneine 3032311 C9H15N3O2S 229.0894 229.0885 3.94 7.91 SSISHJJTAXXQAX-UHFFFAOYSA-N Dihydroorotic Acid 648 C5H6N2O4 158.0299 158.0328 18.08 3.6 UFIVEPVSAGBUSI-UHFFFAOYSA-N Dihydrobiopterin C9H13N5O3 239.0999 239.1018 8.11 3.76 DG 32:0 C35H68O5 568.5083 568.5067 2.86 1.17 Dehydroascorbic Acid 835 C6H6O6 174.0171 174.0164 3.8 1.37 SBJKKFFYIZUCET-UHFFFAOYSA-N Citric Acid 311 C6H8O7 192.0274 192.027 2.07 8.18 KRKNYBCHXYNGOX-UHFFFAOYSA-N Cholesterol Sulfate 65076 C27H46O4S 466.3117 466.3117 0.04 0.75 BHYOQNUELFTYRT-DPAQBDIFSA-N ATP 44224003 C10H16N5O13P3 506.9993 506.9957 7.01 12.64 SQWKKHKVQZFQGT-MLOIAWDXSA-N Aspartic Acid 5960 C4H7NO4 133.0383 133.0375 5.96 7.57 CKLJMWTZIZZHCS-REOHCLBHSA-N Asparagine 6267 C4H8N2O3 132.05 132.0535 26.44 7.44 DCXYFEDJOCDNAF-REOHCLBHSA-N Ascorbic Acid 54670067 C6H8O6 176.034 176.0321 10.86 2.21 CIWBSHSKHKDKBQ-JLAZNSOCSA-N AMP 6083 C10H14N5O7P 347.0639 347.0631 2.35 8.93 UDMBCSSLTHHNCD-KQYNXXCUSA-N Allantoin 204 C4H6N4O3 158.0449 158.044 5.76 1.72 POJWUDADGALRAB-UHFFFAOYSA-N ADP-Ribose C15H23N5O14P2 559.0711 559.0717 1.03 8.06 ADP 6022 C10H15N5O10P2 427.0305 427.0294 2.54 9.84 XTWYTFMLZFPYCI-KQYNXXCUSA-N Acetylglutamic Acid C7H11NO5 189.0641 189.0637 2 7.85 Acetylcysteine C5H9NO3S 163.0304 163.0303 0.53 3.21 Acetoacetic Acid 6971017 C4H6O3 102.0318 102.0317 1.04 2.98 WDJHALXBUFZDSR-UHFFFAOYSA-M 789.5278@3.72, provisional ID = PE O-40:8;O C45H76NO8P 789.5278 789.552 30.63 3.72 76.016@3.26, provisional ID = Glycolic Acid C2H4O3 76.016 76.016 0.58 3.26 759.5059@2.36, provisional ID = PS 34:2 C40H74NO10P 759.5059 759.505 1.14 2.36 733.5018@2, provisional ID = PS 32:1 C38H72NO10P 733.5018 733.4894 16.93 2 731.4973@2.12, provisional ID = PS 32:2 C38H70NO10P 731.4973 731.4737 32.22 2.12 72.0211@2.17, provisional ID = Methylglyoxal C3H4O2 72.0211 72.0211 0.41 2.17 633.2111@5.58, provisional ID = 3'-Sialyllactose C23H39NO19 633.2111 633.2116 0.83 5.58 624.5716@1.11, provisional ID = Cholesteryl Palmitic Acid C43H76O2 624.5716 624.5845 20.7 1.11 582.2521@3.34, provisional ID = Biliverdin C33H34N4O6 582.2521 582.2478 7.33 3.34 526.4679@1.14, provisional ID = DG(29:0) C32H62O5 526.4679 526.4597 15.53 1.14 524.4425@1.12, provisional ID = Retinyl Palmitate C36H60O2 524.4425 524.4593 32.09 1.12 504.185@7.23, provisional ID = Raffinose C18H32O16 504.185 504.169 31.67 7.23 5-Oxoproline C5H7NO3 129.0429 129.0426 2.38 5.56 5-Hydroxyisouric Acid C5H4N4O4 184.0239 184.0233 3.51 1.55 428.3505@1.15, provisional ID = Cholesteryl Acetate C29H48O2 428.3505 428.3654 34.86 1.15 426.18@1.22, provisional ID = Win 55,212-2 C27H26N2O3 426.18 426.1943 33.65 1.22 425.3934@1.08, provisional ID = C8 Ceramide C26H51NO3 425.3934 425.3869 15.29 1.08 404.2182@1.05, provisional ID = ST 23:4;O6 C23H32O6 404.2182 404.2199 4.18 1.05 4-Pyridoxic Acid 6723 C8H9NO4 183.052 183.0532 6.32 1.48 HXACOUQIXZGNBF-UHFFFAOYSA-N 391.3009@1.13, provisional ID = NA 24:4;O2 C24H41NO3 391.3009 391.3086 19.79 1.13 391.2473@1.07, provisional ID = 4-Hydroxyphenylretinamide C26H33NO2 391.2473 391.2511 9.79 1.07 381.2608@1.1, provisional ID = Sphinganine-1-phosphate C18H40NO5P 381.2608 381.2644 9.47 1.1 361.2565@1.18, provisional ID = NA 22:5;O2 or NAE 20:5;O C22H35NO3 361.2565 361.2617 14.38 1.18 358.1116@6.22, provisional ID = Lactobionic Acid C12H22O12 358.1116 358.1111 1.32 6.22 356.2914@1.15, provisional ID = FA 21:1;O2 or WE 21:1;O2 or MG 18:1 C21H40O4 356.2914 356.2927 3.54 1.15 352.3328@1.04, provisional ID = FA 23:1 C23H44O2 352.3328 352.3341 3.78 1.04 348.2052@1.18, provisional ID = FA 24:10 C24H28O2 348.2052 348.2089 10.71 1.18 346.2143@1.29, provisional ID = ST 21:3;O4 C21H30O4 346.2143 346.2144 0.32 1.29 339.994@13.7, provisional ID = Fructose 2,6-Bisphosphate C6H14O12P2 339.994 339.996 6.03 13.7 334.226@1.15, provisional ID = 14,15-Dehydro-Leukotriene B4 C20H30O4 334.226 334.2144 34.68 1.15 324.3029@1.05, provisional ID = FA 21:1 C21H40O2 324.3029 324.3028 0.21 1.05 314.0604@8.14, provisional ID = N-FormyGAR (FGAR) C8H15N2O9P 314.0604 314.0515 28.29 8.14 312.2293@1.17, provisional ID = FA 18:2;O2 C18H32O4 312.2293 312.2301 2.43 1.17 308.271@1.1, provisional ID = FA 20:2 C20H36O2 308.271 308.2715 1.72 1.1 308.0302@8.03, provisional ID = dUMP C9H13N2O8P 308.0302 308.041 34.9 8.03 306.2544@1.09, provisional ID = FA 20:3 C20H34O2 306.2544 306.2559 4.83 1.09 302.2444@1.19, provisional ID = MG O-14:1;O C17H34O4 302.2444 302.2457 4.33 1.19 300.2075@1.08, provisional ID = 5,8,11-Eicosatriynoic Acid C20H28O2 300.2075 300.2089 4.76 1.08 3-Phosphoglyceric Acid C3H7O7P 185.9939 185.9929 5.17 9.68 3-Hydroxymethylglutaric Acid 10329583 C6H10O5 162.0529 162.0528 0.47 6.6 IEPDKRIDROAXQP-UHFFFAOYSA-N 3-Hydroxybutanoic Acid 441 C4H8O3 104.0474 104.0473 0.54 3.1 WHBMMWSBFZVSSR-UHFFFAOYSA-N 3-Hydroxyanthranilic Acid 86 C7H7NO3 153.037 153.0426 36.55 1.82 WJXSWCUQABXPFS-UHFFFAOYSA-N 3-Aminoisobutyric Acid 64956 C4H9NO2 103.0635 103.0633 1.66 7.7 QCHPKSFMDHPSNR-UHFFFAOYSA-N 298.2511@1.14, provisional ID = FA 18:1;O C18H34O3 298.2511 298.2508 1.02 1.14 296.2352@1.15, provisional ID = FA 18:2;O C18H32O3 296.2352 296.2351 0.19 1.15 296.1846@1.15, provisional ID = FA 20:8 C20H24O2 296.1846 296.1776 23.53 1.15 278.2248@1.11, provisional ID = FA 18:3 C18H30O2 278.2248 278.2246 0.79 1.11 274.2402@1.17, provisional ID = 2-Fluoropalmitic Acid C16H31FO2 274.2402 274.2308 34.25 1.17 270.2561@1.11, provisional ID = FA 17:0 C17H34O2 270.2561 270.2559 0.81 1.11 268.2028@1.15, provisional ID = FA 16:2;O C16H28O3 268.2028 268.2038 3.9 1.15 244.2037@1.18, provisional ID = FA 14:0;O C14H28O3 244.2037 244.2038 0.59 1.18 240.2092@1.09, provisional ID = FA 15:1 C15H28O2 240.2092 240.2089 1.12 1.09 230.1883@1.18, provisional ID = FA 13:0;O C13H26O3 230.1883 230.1882 0.46 1.18 226.1931@1.12, provisional ID = FA 14:1 C14H26O2 226.1931 226.1933 0.8 1.12 214.1935@1.13, provisional ID = FA 13:0 C13H26O2 214.1935 214.1933 1.03 1.13 200.178@1.14, provisional ID = FA 12:0 C12H24O2 200.178 200.1776 1.85 1.14 2-Methylcitric Acid 439681 C7H10O7 206.0424 206.0427 1.23 8 YNOXCRMFGMSKIJ-WVBDSBKLSA-N 2-Hydroxyphenylacetic Acid 11970 C8H8O3 152.0477 152.0473 2.34 1.15 CCVYRRGZDBSHFU-UHFFFAOYSA-N 2-Hydroxybutyric Acid C4H8O3 104.0475 104.0473 1.5 2.08 2-Aminoisobutyric Acid 6119 C4H9NO2 103.0634 103.0633 0.69 6.92 FUOOLUPWFVMBKG-UHFFFAOYSA-N 198.1621@1.12, provisional ID = FA 12:1 C12H22O2 198.1621 198.162 0.61 1.12 197.0603@4.55, provisional ID = Dopa C9H11NO4 197.0603 197.0688 43.17 4.55 197.0033@7.65, provisional ID = Selenomethionine C5H11NO2Se 197.0033 196.9955 39.59 7.65 188.105@6.27, provisional ID = FA 9:1;O2 C9H16O4 188.105 188.1049 0.75 6.27 184.1464@1.15, provisional ID = FA 11:1 C11H20O2 184.1464 184.1463 0.38 1.15 184.0734@1.29, provisional ID = 4-Hydroxy-3-Methoxyphenylglycol C9H12O4 184.0734 184.0736 0.86 1.29 173.0517@2.01, provisional ID = Cinchonic Acid C10H7NO2 173.0517 173.0477 23.24 2.01 172.1466@1.15, provisional ID = FA 10:0 C10H20O2 172.1466 172.1463 1.57 1.15 169.0047@4.86, provisional ID = Cysteic Acid C3H7NO5S 169.0047 169.0045 1.22 4.86 168.0416@1.21, provisional ID = Homogentisic Acid C8H8O4 168.0416 168.0423 3.92 1.21 167.0274@4.08, provisional ID = Quinolinic Acid C7H5NO4 167.0274 167.0219 33.18 4.08 164.047@1.24, provisional ID = Phenylpyruvic Acid C9H8O3 164.047 164.0473 2.1 1.24 159.0708@7.49, provisional ID = Indole-3-Acetaldehyde C10H9NO 159.0708 159.0684 15 7.49 156.1151@1.17, provisional ID = FA 9:1 C9H16O2 156.1151 156.115 0.45 1.17 153.0098@7.06, provisional ID = 3-Sulfinoalanine C3H7NO4S 153.0098 153.0096 1.45 7.06 144.1152@1.18, provisional ID = FA 8:0 C8H16O2 144.1152 144.115 1.18 1.18 136.053@1.21, provisional ID = Phenylacetic Acid C8H8O2 136.053 136.0524 4.19 1.21 130.0627@1.2, provisional ID = Mevalolactone C6H10O3 130.0627 130.063 2.26 1.2 128.0584@7.62, provisional ID = 5,6-Dihydrothymine C5H8N2O2 128.0584 128.0586 1.39 7.62 122.0369@1.22, provisional ID = 3-Hydroxybenzaldehyde C7H6O2 122.0369 122.0368 0.99 1.22 119.9889@3.19, provisional ID = Mercaptopyruvic Acid* C3H4O3S 119.9889 119.9881 6.54 3.19 116.0839@1.28, provisional ID = FA 6:0 C6H12O2 116.0839 116.0837 1.47 1.28 100.0159@6.61, provisional ID = Succinic Anhydride C4H4O3 100.0159 100.016 1.44 6.61 METABOLITES_END #END