#METABOLOMICS WORKBENCH jad2033_20221115_170125 DATATRACK_ID:3575 STUDY_ID:ST002352 ANALYSIS_ID:AN004098 PROJECT_ID:PR001509 VERSION 1 CREATED_ON February 28, 2023, 11:03 am #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 2) 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 Condensate Sample 4 Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:No heat step | timing of metabolite extract addition:standard source=Mouse liver metabolites; RAW_FILE_NAME=51_B_No650.mzdata.xml;p_51_B_No650.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 5 Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:No heat step | timing of metabolite extract addition:standard source=Mouse liver metabolites; RAW_FILE_NAME=52_B.mzdata.xml;p_52_B.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 6 Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:No heat step | timing of metabolite extract addition:standard source=Mouse liver metabolites; RAW_FILE_NAME=53_B.mzdata.xml;p_53_B.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 7 Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation source=Mouse liver metabolites; RAW_FILE_NAME=61_B_No650.mzdata.xml;p_61_B_No650.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 8 Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation source=Mouse liver metabolites; RAW_FILE_NAME=62_B.mzdata.xml;p_62_B.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 9 Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation source=Mouse liver metabolites; RAW_FILE_NAME=63_B.mzdata.xml;p_63_B.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 4 Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:No heat step | timing of metabolite extract addition:standard source=Mouse liver metabolites; RAW_FILE_NAME=51_I_No650.mzdata.xml;p_51_I_No650.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 5 Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:No heat step | timing of metabolite extract addition:standard source=Mouse liver metabolites; RAW_FILE_NAME=52_I.mzdata.xml;p_52_I.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 6 Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:No heat step | timing of metabolite extract addition:standard source=Mouse liver metabolites; RAW_FILE_NAME=53_I.mzdata.xml;p_53_I.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 7 Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation source=Mouse liver metabolites; RAW_FILE_NAME=61_I_No650.mzdata.xml;p_61_I_No650.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 8 Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation source=Mouse liver metabolites; RAW_FILE_NAME=62_I.mzdata.xml;p_62_I.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 9 Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation source=Mouse liver metabolites; RAW_FILE_NAME=63_I.mzdata.xml;p_63_I.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 4 Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:No heat step | timing of metabolite extract addition:standard source=Mouse liver metabolites; RAW_FILE_NAME=51_T_No650.mzdata.xml;p_51_T_No650.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 5 Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:No heat step | timing of metabolite extract addition:standard source=Mouse liver metabolites; RAW_FILE_NAME=52_T.mzdata.xml;p_52_T.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 6 Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:No heat step | timing of metabolite extract addition:standard source=Mouse liver metabolites; RAW_FILE_NAME=53_T.mzdata.xml;p_53_T.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 7 Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation source=Mouse liver metabolites; RAW_FILE_NAME=61_T_No650.mzdata.xml;p_61_T_No650.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 8 Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation source=Mouse liver metabolites; RAW_FILE_NAME=62_T.mzdata.xml;p_62_T.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 9 Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation source=Mouse liver metabolites; RAW_FILE_NAME=63_T.mzdata.xml;p_63_T.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 centrifuged (1 min, 1,000 g) to disrupt any existing CO:COLLECTION_SUMMARY condensates and to remove any precipitated proteins. Purified protein (final CO:COLLECTION_SUMMARY concentration, 30 μM) was combined with metabolites (final concentration, 150 CO:COLLECTION_SUMMARY g/l protein equivalent) and then phage lambda RNA (final concentration, 0.15 CO:COLLECTION_SUMMARY μM) in a total volume of 300 µl. An input sample (10 µl) was saved and then CO:COLLECTION_SUMMARY the sample was allowed to incubate for 10 min at 25oC. Condensates were then CO:COLLECTION_SUMMARY separated from the aqueous environment by centrifugation (10 min, 12,500 g, CO:COLLECTION_SUMMARY 25oC). The aqueous phase was removed from the condensate phase and then equal CO:COLLECTION_SUMMARY volumes (usually ~ 2 µl) of the aqueous fraction, condensate fraction and input CO:COLLECTION_SUMMARY sample were processed for metabolomics using identical approaches as described CO:COLLECTION_SUMMARY below. First the samples were diluted in ammonium bicarbonate buffer (50 mM CO:COLLECTION_SUMMARY NH4HCO3 pH 7.5) and briefly heated (2 min, 65oC) to disrupt condensates before CO:COLLECTION_SUMMARY being added immediately to 4x volume of ice-cold 100% methanol to precipitate CO:COLLECTION_SUMMARY protein and RNA. This heating step does not appear to be necessary for CO:COLLECTION_SUMMARY extracting these metabolites and can be excluded (Extended Data Fig. 2e,g). CO:COLLECTION_SUMMARY Protein and RNA were separated from metabolites by vortexing the samples (2 CO:COLLECTION_SUMMARY min), followed by incubation at -25oC (10 min) and then centrifugation (5 min, CO:COLLECTION_SUMMARY 13,000 rpm). The supernatant was saved and the process was repeated on the CO:COLLECTION_SUMMARY pellet two more times after adding 200 µl of 80% methanol each time to the CO:COLLECTION_SUMMARY pellet. The three supernatants were combined and centrifuged (10 min, 14000 rpm) CO:COLLECTION_SUMMARY to remove any additional macromolecules. The final supernatant was collected and CO:COLLECTION_SUMMARY dried using a SpeedVac Concentrator run at 25oC. Notably, in one subset of CO:COLLECTION_SUMMARY experiments, metabolites were added to MED1 condensates after the 10 min CO:COLLECTION_SUMMARY incubation rather than prior to the incubation. In another, the heat step CO:COLLECTION_SUMMARY immediately after fractions were collected was removed. 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. Alternatively, liver metabolites TR:TREATMENT_SUMMARY were added 10 min after stimulating condensate formation with phage RNA and TR:TREATMENT_SUMMARY incubating for 2 min prior to centrifugation. In a separate set of experiments, TR:TREATMENT_SUMMARY the extraction procedure from the three fractions (ie aqueous, condensate and TR:TREATMENT_SUMMARY input) was altered to remove a heat step. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were 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 MED1 Condensate Sample 4 MED1 Condensate Sample 5 MED1 Condensate Sample 6 MED1 Condensate Sample 7 MED1 Condensate Sample 8 MED1 Condensate Sample 9 MED1 Input Sample 4 MED1 Input Sample 5 MED1 Input Sample 6 MED1 Input Sample 7 MED1 Input Sample 8 MED1 Input Sample 9 MED1 Aqueous Sample 4 MED1 Aqueous Sample 5 MED1 Aqueous Sample 6 MED1 Aqueous Sample 7 MED1 Aqueous Sample 8 MED1 Aqueous Sample 9 Factors Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:No heat step | timing of metabolite extract addition:standard Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:No heat step | timing of metabolite extract addition:standard Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:No heat step | timing of metabolite extract addition:standard Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation Protein:MED1 | RNA:150 nM | fraction:condensate | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:No heat step | timing of metabolite extract addition:standard Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:No heat step | timing of metabolite extract addition:standard Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:No heat step | timing of metabolite extract addition:standard Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation Protein:MED1 | RNA:150 nM | fraction:input | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:No heat step | timing of metabolite extract addition:standard Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:No heat step | timing of metabolite extract addition:standard Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:No heat step | timing of metabolite extract addition:standard Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation Protein:MED1 | RNA:150 nM | fraction:aqueous | Extraction from condensate:standard | timing of metabolite extract addition:Metabolites added after 10 min incubation 188.105@6.27, provisional ID = FA 9:1;O2 129677.071522301 148649.931184311 145687.200101692 137802.747850022 342846.358278137 116006.541925308 130275.663800514 117246.363653641 119934.138123253 160152.356394104 210999.871382355 134025.123072265 190231.712495682 134156.043457501 220380.26106549 144757.296478622 175144.559959648 388823.919481324 FA 17:1 8480.757421875 12712.1813279114 8254.42931869507 8431.92095779418 23220.8684359131 7030.90796481323 5365.50497634888 4484.83720367431 4352.81441024781 10666.0674743652 2733.54829772949 9618.41484786988 4763.77519729615 8334.86122428894 6286.4811277771 53259.3619920044 4742.24533840942 4223.81348976135 240.2092@1.09, provisional ID = FA 15:1 2978.48886535644 2848.55926315308 2375.3496321106 3861.76019378662 6794.87628921509 3415.7139401245 2069.80907653809 2039.79037368775 2149.8725201416 4326.77285552978 135 2934.16650741577 2079.117762146 3649.26396896363 3648.45689636231 24431.5093521728 4241.49878692627 4664.2913079834 312.2293@1.17, provisional ID = FA 18:2;O2 117590.116113139 131821.741211692 134468.13182259 122103.648560618 108743.311238437 139308.089002264 130257.701229001 129946.971337532 117399.8333983 140492.218549732 124285.523721141 137746.854166981 120206.654270874 128085.822567619 124809.976051608 106987.106903567 142513.20908579 133609.070869385 334.226@1.15, provisional ID = 14,15-Dehydro-Leukotriene B4 91345.1204096679 110792.899352539 92478.7792617188 119537.104888672 296737.595566894 136265.335961914 145179.777093506 124900.199187256 123117.37885205 160681.696239746 168545.705711914 182373.729175781 223628.172185059 144471.500424805 78652.9228117675 167359.619741211 106688.01501709 43309.0973413086 2-Aminoadipic Acid 116497.860543823 102106.665790405 80541.2568420408 99564.2854473878 89428.5564468385 158237.821927489 130328.333141785 138957.07410675 166703.29983789 127807.440447998 156227.031466065 158196.845929444 103293.778902588 148130.508570252 147585.005878906 137989.70306305 158479.944434814 149415.569852295 2-Aminoisobutyric Acid 68632.7114673157 64904.0239748535 45345.2408251038 45880.4898348694 44160.3243244933 49477.3554414062 45313.4459201965 65907.0974784243 40854.3517444458 47062.018135132 54122.0772738649 48763.3440135192 47252.0231686401 43358.353638733 60554.7776013182 62530.8463769531 46250.9938298035 56649.2214423829 2-Hydroxybutyric Acid 4272214.11116748 3711132.74190814 3266938.93262761 3778694.25715708 3168382.99232745 5370674.83044208 4612692.72000966 5143645.02876658 4955750.53610746 4647123.91108041 5012827.07720709 5384549.81298266 4067048.45060071 5021883.58111596 4443429.49306446 5014488.30048684 4481283.59397821 4416053.42608451 244.2037@1.18, provisional ID = FA 14:0;O 1626.61778488159 1739.406455719 135 898.266353302002 97287.6051022949 26491.2222131042 878.450640106202 135 1132.6272420044 2168.77872015381 2869.84004058838 8282.75954788208 64813.4262052612 135 135 891.52839050293 777.406822357178 10524.9259047852 2-Methylcitric Acid 331219.003034423 268528.24560254 277041.844027344 291679.066396118 286393.91274585 442210.176347534 345275.374498841 385132.953985717 386408.574831299 329020.460451416 458133.332421876 366867.898359375 296455.756638916 452367.62105664 332645.644855957 386366.766590943 389175.491660278 235276.259770508 167.0274@4.08, provisional ID = Quinolinic Acid 174127.486979576 152929.561759071 152898.828554554 153174.162015423 154916.543092815 204891.260254338 182441.275653406 199356.818662416 196565.7563653 157255.697170136 201309.813321984 186717.631973164 177313.137911548 175834.310964665 172936.233040487 183878.120895671 181583.339376605 161018.98069315 3-Aminoisobutyric Acid 71673.517293518 44907.6735552369 46800.6504435731 48571.7742222596 49643.8382012328 52202.8402260741 46985.2985948792 66563.185008667 47054.3600939332 50037.7819305421 53241.2363027956 44405.1172250974 43443.8322863769 64186.0844904783 40750.4576649171 65027.5074833374 43602.3945279541 38780.3869220582 3-Hydroxyanthranilic Acid 52892.4590916748 46271.688760376 56605.2077938843 52088.2392507934 35681.7220701904 45007.0431218262 46502.5889795532 51779.5015406494 49340.291100647 51354.4456977539 24973.2379484863 48464.4975197754 51664.4915282593 57996.2446196899 46199.2857615967 40326.3504989624 45369.5457232666 273050.210304199 122.0369@1.22, provisional ID = 3-Hydroxybenzaldehyde 83786.3983007813 167553.075978027 117934.331803223 173494.12856543 123780.518953125 80603.5132021484 103969.637038574 89982.1474877929 152521.525650146 202005.323810303 203528.940092651 105243.209581543 83635.4927065429 109157.081293579 194597.689958984 97697.761472168 99943.8520662842 418982.48001416 3-Hydroxybutanoic Acid 4206460.21189581 3519414.4200498 3205115.23103905 3739543.46513175 3105470.70637268 5217548.04781182 4500605.70877285 5081142.88196263 4856202.16036796 4531996.91958596 4976574.69275085 5214321.15800198 3949270.70577369 4882921.85516784 4429574.33473551 4954360.20841658 4426506.34515875 135 3-Hydroxymethylglutaric Acid 147607.886687011 121606.827713625 86606.1606201174 100570.65112793 85013.0280187985 197999.624921873 134487.534875488 156036.014470215 155001.390405272 132586.6192041 255664.792305908 133972.301374511 130586.456440429 176551.727060546 162018.828701172 127779.848834473 132756.849915771 172930.831181642 3-Phosphoglyceric Acid 90305.7523474122 94190.9644319459 78050.9618212891 95473.5733618165 39407.5229230958 189194.027852661 127781.188386841 148634.640913086 157286.663223389 111371.627363281 107435.05099585 117255.832381897 16743.1208406374 156894.607901612 106143.584424438 114142.67997284 73422.8154684449 13029.9650109863 Glycerophosphoinositol 1002729.55792968 773121.719599611 804299.909121096 851254.374638673 702098.08618164 1424815.14275391 1042596.57707031 1316650.00762695 1364884.36004882 1045406.01115234 1483945.57500977 1339298.95842773 936486.751265625 1100733.00506836 1176586.81704101 1214166.03756641 1225284.97427734 1172871.6153125 153.0098@7.06, provisional ID = 3-Sulfinoalanine 648449.669934937 467109.201938965 440733.616377319 601649.085363769 479297.350008179 444872.239669189 255565.891511841 534382.109454956 524094.958877197 297901.193432129 430663.078957032 204888.996257324 144582.281694946 412008.53547644 572513.942708618 331377.794133911 561652.023060913 127933.263532471 184.0734@1.29, provisional ID = 4-Hydroxy-3-Methoxyphenylglycol 524656.943438416 506532.17290036 536312.572751953 476086.565892883 416898.193790253 500784.892737518 634912.380167846 537011.950992096 489119.077469727 456885.888283966 393818.029408722 446693.713376678 493630.447483277 456288.220964172 424065.086843078 437096.17739624 408219.347199341 440783.574704895 391.2473@1.07, provisional ID = 4-Hydroxyphenylretinamide 41622.2596504517 60830.3515328979 55613.3762022211 78958.042003479 86498.5743811035 39418.8179237766 30575.5238042414 69978.088527832 67592.0026367188 61805.6059796357 31008.7676889374 151402.036467712 23873.7543791199 96512.2723468018 42657.1869020996 44463.8293209337 31181.902962364 30569.9216643107 4-Pyridoxic Acid 59116.4311242675 47234.4006756592 53338.2017712402 60368.4172930908 61579.6494099122 74060.0013165283 51360.6782330323 66281.146873169 91143.3867501221 60517.6557574463 73534.0058782959 78030.1476715088 55815.7500079345 71844.264451294 79802.693305664 67875.8513366699 107654.510838623 61403.612973877 5-Hydroxyisouric Acid 74424.5703613282 55804.3602465819 45078.9012426758 48150.7347814942 66316.4235119629 82814.8745898438 110088.265255127 80619.0417596436 82677.8872973633 81155.5084011231 67991.4850982666 85483.3382946777 90059.5115466309 80224.2959655762 76572.3455307617 70083.9864660645 84587.2885141602 74908.6137744141 5-Oxoproline 302837.720409668 133409.991163208 179721.740975464 183171.062307739 483227.942133179 227643.458147583 168389.395187378 198099.073671875 187836.950237427 189373.179895752 283129.62142395 250051.476665649 163239.584967774 206496.181035278 174581.092141113 391628.800356445 249240.482174072 256171.750711548 128.0584@7.62, provisional ID = 5,6-Dihydrothymine 59760.7612927246 23605.3652114868 10308.1793890381 30250.316149292 21712.5845993042 68455.4750924683 47257.9558312989 38869.4024105835 17404.9682537842 43556.8427633667 54632.9405560302 76018.2596688843 14260.3945935059 49759.9477728271 28240.479418335 70219.3096975708 92400.486632141 52580.4297174072 296.1846@1.15, provisional ID = FA 20:8 76914.5935637207 69428.551557312 93282.2880817871 83217.0254630738 510298.368955566 102477.964084961 80488.4398089599 103306.529466309 110594.855714355 108102.994360046 94237.4634371948 248577.185375122 101974.324541138 77848.7467953491 108583.38769574 156463.450831726 128183.780104065 119024.945095215 FA 20:1 15306.8703010864 14343.3841226501 11809.1565116882 12401.8522233887 21930.7395706177 12504.0264890747 11139.0418184509 8109.22010925293 12341.4030488281 14293.8584538269 9337.65753341675 11846.0268811035 11736.2814031067 11224.7937263489 12059.5171809387 22719.5989357299 8095.11027163697 25591.806468811 Acetoacetic Acid 119455.960530151 106425.249775391 181852.840973999 124701.599077026 202749.199088379 155196.226715332 119906.555265015 123785.648515015 121852.105611206 128053.842818359 154987.20943811 235095.838402527 182219.248247559 132677.600303589 123061.354535034 126619.20339685 129727.699832642 109102.63602124 ADP 1240841.48137561 1061204.62580981 901041.806039673 1141725.39743957 653073.154029663 1994683.06053344 1188193.31673755 1213166.71040393 1562920.15528369 972313.432678833 1101231.85154211 1107315.47907605 340000.057300293 1411802.63664465 1118703.59317334 1114107.29193848 1059581.43184839 373985.347739136 ADP-Ribose 5027710.72800047 3740487.83761398 3778247.85913074 4281621.93997841 3747066.30409436 6398929.51314424 6996670.45525405 8456395.52707433 8281705.71765944 7246669.10385893 9325659.2512746 8567919.91243349 6885504.64137758 7209411.81797991 8341141.96939051 8931114.04793905 8776242.0204036 8077790.84562623 Allantoin 4827670.30506088 3943606.09903467 3606754.64682862 3988677.7663916 3667448.92681128 5601016.07154644 4998061.63190649 5308053.80919203 5453646.65787757 4801214.81828837 5021509.90066626 6022468.15959733 4523877.32268997 5163522.8792688 4808009.86752535 5507471.66913926 4861976.64843148 4466254.03304517 FA 18:3 45903.992443695 44469.5208218994 38020.9651489258 28291.6732551117 28960.1114914703 35964.3792062378 135 4985.72434249877 1304.00567199707 1049.60665353394 3903.97700271606 2874.14067199707 4634.72299804688 746.313961181641 3676.69722869873 135 1609.37182525635 3087.50630355835 AMP 2858078.84353966 2084186.90131445 1970128.40033667 2277728.77149756 1853359.25736804 3686950.71691724 2592266.91455676 2925697.14054174 3110307.35352869 2475049.33183216 3261812.51421252 2981842.78377368 2320407.5650271 2912648.08186805 2766483.52761816 2862966.36795996 3010849.1891123 2286951.29100281 FA 20:0 115276.56510846 140617.950925232 120972.279368897 142339.1663078 131361.725232544 110190.975353394 147364.917045105 121985.220632629 138770.11037561 136615.970558106 139626.401831665 125197.617556763 106611.756854797 138428.549092346 121611.215441894 113518.538289062 110730.023547119 118201.837752564 FA 20:4 174167.577758057 170452.877695821 126022.149101837 121773.91823291 96346.2828673401 135470.294303497 15653.5418479724 16477.06802005 13612.906284713 18930.5205342102 7047.23140008772 19296.5724178467 14091.7765731811 14741.7769023132 16095.2071313171 5057.76061523438 15904.1098022461 5725.42791687012 361.2565@1.18, provisional ID = NA 22:5;O2 or NAE 20:5;O 35995.5165270996 39125.1561639404 17641.0220204163 32856.1461013794 39639.3093276977 29877.6195568847 14423.1823426819 15371.858052063 21284.5389279175 19474.3475942993 19254.5463417053 13454.1602015686 15094.9938648987 14245.3491193542 16696.9863339233 20944.910348877 24354.7489390106 14669.0496838379 Argininosuccinic Acid 2264333.39292481 2167918.94022461 2698378.62794922 2303326.5022461 2179915.44474121 2232769.98594727 2039046.76196289 2405395.85260498 2159443.61829101 1942070.29450684 2373654.0848374 1970463.72772217 2598822.11797364 2348612.76911133 1991556.00915039 2326028.97438476 2070403.2651587 1893884.8895874 348.2052@1.18, provisional ID = FA 24:10 41565.689675293 70074.8941095581 63344.6834154663 49490.824710083 153218.259304565 67369.4628331298 68623.4303029786 74214.9446674805 85352.1000390624 72215.8555527954 64406.7847982788 102607.293683044 106955.443382568 80620.0787874756 76973.6034100342 91653.7259746094 66223.4647140503 99686.0335460205 Ascorbic Acid 161159376.517266 128558101.631721 125841154.191898 88350675.7320489 88153188.117832 197537832.869315 193657467.225504 217485150.952758 242826622.897867 177894599.576101 231486333.946297 253192709.988176 166555986.287736 196762199.929533 214176613.584231 217531515.185109 228668216.825844 195602012.541992 Asparagine 79594.1660510259 70839.2481823729 88720.8800793455 75524.0146594238 72570.3307824706 85932.1702502442 72659.3940881347 63135.0511855463 73628.8391437986 99806.4715985105 63658.2298559573 83367.7785058593 110433.917434082 66398.3377160642 55129.1336132815 59213.1170043941 71663.4591076653 77078.5027612305 Aspartic Acid 3477292.07342188 4241891.8006914 3896062.30528124 4129806.58268652 4070667.71850392 3258717.05637988 3812763.21033788 3424683.8011045 3528241.45093457 3555504.57083204 3566986.04018994 3592635.98575684 3327589.86414062 2917785.98264844 3680908.38898438 3332678.30050976 3534243.85011915 3492975.38889062 ATP 113196.153367615 95750.7615456543 97225.8677313231 89350.6968118287 57995.338986084 131741.242305908 126278.621773987 126093.194011841 162774.954466553 95778.8060490113 105283.290464478 97447.3058456419 16384.9682770387 135915.34413971 91299.6207907104 98638.6269506836 104770.437404907 55370.1722698975 582.2521@3.34, provisional ID = Biliverdin 236164.739887131 196199.487898071 190312.823900975 142696.072347604 148692.487715149 204024.33557787 133189.996593461 202560.312956914 163481.896522535 167963.901168614 164635.850527527 188675.612479876 214237.731247562 172740.124616272 129552.10343486 215764.245252516 137365.27435288 623836.240997742 116.0839@1.28, provisional ID = FA 6:0 9269.57514709472 10903.4432410583 8842.97715423584 12266.387583313 6014.16636337281 9772.33924456786 7674.64497222901 9162.77859725952 7942.27922439574 11081.1913308411 8911.19066549683 9415.4061670227 9061.27820770263 9800.7267481079 6513.73691067505 10110.3263743591 9057.36639489746 17370.1978340149 Cholesterol Sulfate 2933671.58568005 3919001.4451047 3429684.2180768 3233681.37332906 18266558.9490956 4066219.65497018 750505.495350476 1226285.34852771 849216.246146698 515691.238766985 619953.88079287 1218118.81191724 423531.304681641 1975991.90405155 879233.328543921 69648109.8374093 513530.373129442 307902.576255586 624.5716@1.11, provisional ID = Cholesteryl Palmitic Acid 30576.1962851868 23010.2193595276 15429.3329734802 24877.5855268555 29284.3034959717 20112.5947526856 25244.7063708649 28480.7172825317 16311.7007613983 27098.2134481812 22401.7900644531 28548.5732991333 25289.3027435608 26996.1091680603 23570.6334663391 27218.9249258423 22936.7219761963 15800.7082518005 Citric Acid 16926972.0567056 13998248.8828633 18980060.2312812 14833020.5604414 11550491.9076169 23676835.0727935 16271735.3682675 25824842.6094073 22359986.5164688 14981513.1070394 24314233.8415668 17659456.9482837 20539297.5369834 20432069.019523 16511167.0208945 23679410.1906455 18724459.0979322 7550235.75476806 346.2143@1.29, provisional ID = ST 21:3;O4 181924.773134766 158766.365008545 143880.314262085 160383.315186768 127045.556400757 240035.612515259 137983.43742218 150447.899267578 162764.046159119 150723.402220154 163990.09568512 167727.35673706 123973.938759766 154346.589881012 148928.692650757 145814.838513184 170549.061072845 123920.838677063 Cysteineglutathione Disulfide 15666.0771170043 8938.96966552721 19479.0820809936 15128.4768676757 10715.6696972657 31694.7656597898 17683.9015829468 38392.2730587768 32463.5912704467 18764.697251892 33660.7484777834 32460.7303213501 33454.896684265 27977.8263845826 19228.5640316772 40703.0650769042 20417.3907571412 20995.0075839234 Cytidine diphosphate choline 45864.785083618 41188.0713232424 37001.8921423339 39552.1955236817 28562.9231866455 73792.9175311278 55459.1924444579 61233.5848254394 67026.543692627 59417.3742797851 72779.9758111574 71541.3849999999 50629.5292163086 67340.6922351076 64831.5465881347 59985.9740405273 70809.7070214845 64460.6387249757 504.185@7.23, provisional ID = Raffinose 61835.1135618898 29857.65373291 33586.831733471 37976.7178399657 17848.5697149656 86250.8569625779 63867.5928234864 80842.298020874 77753.3810771941 61548.9779910278 93096.5011076583 66277.3707607156 55376.5344597168 55789.224136963 67643.7497939453 66305.5883244247 70328.7075576171 63778.6332295609 Dehydroascorbic Acid 6570355.72664741 4977289.87233398 5232005.58430014 4435901.54075307 5179460.09384668 7894601.83698697 7498163.3603389 8032844.00220416 9954493.8476358 7131204.87989114 9471899.00975293 9310654.50461142 6680928.95268512 7798410.39326868 8605149.47499835 8372753.9746257 8530357.60290769 7292557.41569556 Dihydrobiopterin 278635.155026579 69764.2953947144 270459.522390747 63953.8649118653 494364.722547729 156460.978745237 130671.139879456 124807.417687618 403997.257431882 66141.0060613403 495654.880020569 14159.2168997192 49887.5237615967 113604.30166748 290048.103560791 10395.1676766968 704102.080527983 27598.1150512695 FA 22:5 45630.2782449341 41773.3169921875 32798.5911572266 30726.9194470215 31288.9924006347 35393.0014227295 135 5417.6550238037 2647.16008972168 2684.88090515137 1723.36939147949 1854.7621194458 2974.33083312988 6051.52740966797 2817.42145355225 1881.02120758055 4473.0179486084 213.522989746093 197.0603@4.55, provisional ID = Dopa 2422726.212237 2013789.8024357 1743292.43941287 1889848.9063179 1743680.80492328 3422899.08292725 2733438.39427216 2897715.4357207 3159595.82186597 2663133.56759253 3097431.338172 3001556.75073486 2250389.21686566 2880666.66447797 3017924.91078345 2939525.24255847 3138929.74781159 2706413.67179828 308.0302@8.03, provisional ID = dUMP 85048.1644552002 70462.6559840088 78883.0513496093 91116.6434915773 72977.9679302979 137288.879341308 91621.253638794 111283.275294067 110750.642829834 86922.4189533692 125937.746132202 121381.388119873 91852.9175892335 92139.6260466309 96379.4323856199 104151.048583618 101266.4500802 90773.5331063233 FA 20:2 5515.97900749207 5958.44378968811 3339.29202568054 5612.08295089722 11131.2189492035 5229.38003334046 1043.30707695007 533.51315322876 1510.26778648377 396.55566482544 470.213836669922 640.291590423584 135 805.980330352784 401.720735626221 13926.3041248321 1966.20256686402 591.491654510499 Ergothioneine 23546.2061779784 6980.91812438975 8938.07920910653 19173.1801812743 5674.13485778802 29908.2465173338 24855.9371405029 39019.1033227539 36935.4456259767 18430.9727000731 36927.7992065433 31679.7737243652 25551.3200531005 36160.5547869873 26383.5453570556 33395.5612493898 26463.3262677 28111.0267419436 Erythrose 3876659.02136383 3478945.74667746 3356870.41411835 3601703.82996683 3364095.90478641 3896297.84100964 3774300.85620657 3727768.56287878 4264536.17094497 3862307.65121155 4165402.86302963 3901225.059866 3567801.34955053 4111334.62657144 4203885.06586475 3928425.06190018 4112653.41410516 3958473.52707843 Flavin Adenine Dinucleotide 574048.858807831 392348.486273925 341379.474759765 406165.596516663 324776.556161026 586700.20146408 541470.342164947 636967.527030579 648783.899215637 518803.570350983 662969.437023407 602532.700223388 533120.999611099 572540.752629395 615234.527706177 643171.631798584 623038.10334021 523264.393114182 Fructose 6-Phosphate 475785.573928223 364793.515161621 357629.573177735 428890.673807129 292240.314512206 680083.875181642 557231.556332031 636244.315141603 665486.979234376 517303.026699219 686700.76559961 619628.47399707 491071.701333496 637522.446163573 585120.07455664 550740.337959961 559721.260179688 363716.63856543 Galacturonic Acid 320377.379735962 241334.357469116 368577.586885864 229988.441473144 253246.704268677 358604.528518311 286341.227315429 326327.811529419 373352.106952637 343375.785322632 373237.528679688 363699.938650879 240773.145702149 364339.914210083 290150.746188232 334404.129598144 373926.176335937 327517.05243811 Glucosamine 129863.147349854 34636.9618217468 193565.374202576 33955.4942715149 233951.527848115 108139.374741363 125137.503425812 43633.7634518434 310180.022062866 47488.6315739441 319722.00739917 108795.009583038 117021.325240326 40879.5295495605 263063.630445038 45830.4659916686 289094.259798707 110287.119693451 Glucose 25408235.7936624 23684253.8684963 22255897.8191443 23245633.5050877 21774653.5206914 27244143.6669849 26248312.6291245 26851173.5292844 28115047.0364065 25974017.2458806 27239231.4076318 27122019.4393306 24563364.128821 27974305.0569976 27910726.8875605 27206599.0699829 28228933.2495215 26536409.5076345 Glucose 6-Phosphate 716009.178104371 536553.90181543 570135.319579956 647939.548953857 480965.362775391 995175.82853589 961846.684304687 1005068.45431775 1085661.92656934 808942.052645753 1110310.1353418 1058092.32347876 722456.4941604 992008.655508056 937631.535076538 987011.499208619 950524.510740966 583611.78316797 Glutamic Acid 5752145.096072 4680631.89155884 4826501.05892372 5249700.53557567 4382670.44748229 7133785.1527783 5408573.62499904 7042038.02914513 6783045.64908826 5319171.35210899 7478810.48995853 6484910.81915221 6168959.08364307 6700188.89092941 6280768.20027515 6878950.97788138 6543988.29977391 5118243.48575392 Glutamine 636300.299166259 559138.79850586 391736.663945313 503607.433515625 494616.259707032 900164.321035156 703563.969912108 792010.823067629 934162.330996096 767737.558300779 903060.978808593 877340.457130858 559602.329531252 774715.860693357 802897.793515626 742238.635996096 872193.833359372 768837.772496093 Glycerophosphoserine 360156.055170287 287790.642441405 277444.606164673 307234.51964319 252763.391443786 476400.000363462 403163.193549678 438008.257841492 436136.488642751 400239.127903911 469986.184647829 447787.163949583 361545.805233766 336827.236225887 404521.905501588 421706.98460144 404304.983789306 381100.608207399 Glycine 42384.5137530522 30209.9026813964 19728.3094204712 30760.1594354249 29560.4301411743 29636.1244388427 30898.6288771362 38615.0605688474 32912.0586655273 27602.0715673832 40771.372944397 39103.082437378 38150.554916748 32874.4207360839 36123.3475134887 36196.1095135497 36420.243494446 23857.1543275147 76.016@3.26, provisional ID = Glycolic Acid 206772.379329346 266763.361762695 186054.746629883 198704.056823731 216511.607866944 227599.674145508 242666.61095459 191229.329323731 188982.739746094 190146.945328369 318617.473779053 243297.451524414 194536.591306397 226713.018707275 233668.700747803 197866.602641601 194974.684349853 194334.509629883 Glutathione 67942827.887779 59262684.7655689 56383127.6049215 50971451.9735353 41085414.4476831 81979783.1911623 75434571.6799217 83725061.5991003 87822952.7334049 72440914.5217765 86931466.0085009 98197341.522913 72889587.9607797 78156563.8784987 84705342.2389851 80236330.0624669 77580258.267224 76306619.5605006 GSSG 5955600.14966077 5204832.05304078 5021315.54478332 6574736.70820605 5810805.88432728 6703758.84945008 5334609.29186084 5615324.80886109 5274090.8914408 5404355.38571424 6900220.22153649 3267245.1830166 4111996.29170056 6471510.89073499 4743760.96495655 5995291.73662206 5540686.0869585 4344019.14931348 168.0416@1.21, provisional ID = Homogentisic Acid 25074.938425354 25564.2602953825 20561.7453060181 27954.82246916 26949.6500661936 35005.2337507801 29192.5282748678 30035.4860855102 33479.1149440145 22444.7470881023 33492.6945737381 35109.9300543823 26359.1527216797 34245.5439333496 15254.8637563729 32412.8799062982 41121.0683520238 11927.8403682381 404.2182@1.05, provisional ID = ST 23:4;O6 28403.6298443603 21903.8246411133 14720.7222921142 11654.9900549316 9957.59936035157 18838.20828125 31650.0670556641 22273.0821337891 24426.4783197021 22285.1798085937 19140.3322113037 40595.1834802246 42294.3993615723 21895.6233861084 22833.8562646484 19319.7050207519 31240.2663256836 38827.2346087647 Hypoxanthine 1177429.9682915 974282.227280028 869088.490827515 948516.347401 978411.621652587 1441744.39378174 1149285.54196863 1172325.52306811 1270977.11100854 1153715.66410852 1255384.33593652 1295644.63249683 969822.563129882 1409672.79809936 1109890.79677979 1317927.29122461 1326651.52373584 1131702.46412891 Indoxylsulfuric acid 1656433.96004566 1560257.17278348 1438136.2631296 1712557.29120187 1211096.50207688 2047838.68119092 1722815.76416092 2365709.26160864 2167125.80901912 1539026.12916725 1906608.71923111 2079597.64588086 1259952.37668896 1853547.06495396 1863559.12112036 1747645.13467163 1774086.23903969 1030602.28442193 Isoleucine 1303864.90966064 1101626.79140039 992157.778840209 1073961.78907545 1118896.56093678 1683583.74381873 860900.640049195 963512.193984372 1067826.83725855 938757.278324219 1064158.34725391 1017329.07942267 1104539.22108636 1285405.79021607 1421753.83748226 1452356.70408594 1417880.71920856 1361844.26189209 Lactic Acid 260786225.519697 230490808.571779 218306818.426583 238541826.828074 215831272.831864 304800102.123197 269295718.703595 284968850.874271 299906758.249157 272071590.407222 301843238.190007 287577953.81827 245984564.931947 285906050.839138 284557051.153488 288004030.940184 292095205.959661 272208885.714306 358.1116@6.22, provisional ID = Lactobionic Acid 65860.7351389158 88657.4116602781 87889.0341226805 55173.0317637941 68675.7248472899 95076.984970459 70285.2117399904 83516.2850891111 95757.1505679931 65364.8510581054 115771.441961792 83993.8414334718 122657.481142578 84578.99228064 65196.1631193849 78958.1701727294 138388.882722534 69702.0291206053 Lactose 82697.1953604355 67281.2043425312 75206.7443938292 76392.2742023315 75023.9584308204 106002.264831179 102309.643787891 89676.6734593564 115858.970530725 99419.1411324482 107631.745759659 96133.7271936436 76528.0759480133 103476.95571628 96751.5203614942 113298.393596111 121260.227321373 84201.370815195 Leucine 2128214.81058148 1807845.53237903 1626722.39555532 1754429.80348529 1705670.02477466 2827837.19833826 2211888.30807529 2569866.30358429 2685588.84690197 2205523.65650904 2632468.2790725 2672239.14517698 1897878.2389054 2305067.68787107 2342845.90281569 2408272.7017524 2468875.14951795 2292797.19777558 FA 18:2 267673.206232971 248625.847533691 226764.254626221 169579.586769623 199566.698617279 213144.003147583 40442.7719307251 42478.3621258239 44930.7699231262 34659.2383097839 40035.2311315307 54689.6695575867 61889.6795911865 47444.6322023316 50283.7943937073 72887.8216306762 44668.9928869019 55845.1578272705 LPE 16:0 273191.553588257 312768.371118164 264267.550415649 235583.915143433 176744.385946045 306943.495612183 8576.41905944821 14916.0554559325 7766.86981201183 135 4988.04064025886 8278.80136047375 135 4992.72084960945 5580.38237731925 135 135 2272.4065313721 LPE 16:1 25972.8902435303 31842.1167749025 27070.1682940675 20988.9768621825 20569.8324328615 31923.7953856202 135 135 135 135 135 135 135 135 135 135 135 135 LPE 18:1 200992.890309448 226032.661663208 194342.055247193 170136.208029785 117900.683935547 226737.386211547 2867.4429931641 7690.48026611325 5699.33650695801 135 135 135 135 135 135 2503.35759826657 135 135 525.2863@5.31, provisional ID = LPE 22:6 173559.858599365 214301.937355835 156255.998605957 153132.426643066 81254.6587744141 193547.748797974 135 135 135 135 135 135 135 135 135 135 135 135 553.3163@6.27, provisional ID = LPE 24:6 53891.5410189209 40822.5909295654 46358.345060791 36631.6169412231 41701.4254710693 23207.5678480835 37722.696795166 38921.8805032349 29639.4754416504 38604.4608011475 44078.5323731078 37469.0700285645 30979.3990631714 49117.900628418 44063.5915136108 48704.978107544 49300.7775037841 41628.5042697754 LPE 18:0 67507.0917901608 81822.6016339113 75782.5151129152 55599.0026434328 40096.7695635987 83586.2617761229 135 135 135 135 135 135 135 135 135 135 135 135 Malic Acid 27359478.7698981 22201877.8029871 20503975.1803225 22711166.3939798 20327948.504445 33776451.5091011 28656751.2973597 32205977.1939957 33154963.5407823 27251825.3538132 34363879.1070024 31684406.1315004 25622751.7600063 29631040.9137947 29333361.4190128 30450744.3355282 31278853.7331256 25155276.4871815 119.9889@3.19, provisional ID = Mercaptopyruvic Acid* 399107.112621827 300046.080755066 491213.731487637 392005.712987748 281459.550024077 702842.550351562 722587.434907197 781839.235255371 869107.104785217 511480.346601074 581323.255224061 543150.570552734 557268.530331803 543615.499092987 510555.454965822 735096.257145049 1083276.60079703 354276.321611327 Methionine 157572.048285065 136081.494843903 142191.359796302 148080.185952637 138323.164603608 233144.67781633 197459.460659767 204886.890704513 217820.631071563 193645.603191468 229289.774777358 214600.021538175 168148.105501344 211615.281049925 188192.236285339 213805.910211883 200149.015839965 196826.0487892 72.0211@2.17, provisional ID = Methylglyoxal 436173.504463012 446446.861468445 350100.711060913 302520.519402893 292983.891986695 519387.504095581 515639.2384552 616540.106565979 593068.434141113 548617.125483215 555684.412993103 674630.077848938 503745.058416382 629958.853382812 531201.403160462 544442.33028949 575762.727104187 536861.728264526 Myo-Inositol 595862.422508301 470866.644699707 404032.624279663 472931.989892944 415780.763572998 732657.824115112 606499.390518677 671835.619944824 728494.749898925 574917.549314209 750061.001703125 682620.58108252 514814.447461792 667518.162755737 641177.625562622 631751.97425647 682974.355537964 405738.373908936 FA 14:0 78716.8896769103 86084.9056593628 94002.3947267151 281372.873259491 347548.105272217 361206.813963501 65140.5426692505 71340.3966304626 65834.8768738709 121414.747666016 110687.37572113 153127.442910431 94274.9503397522 76149.0981144409 65999.9549930725 163881.24594458 122658.010888214 94985.4615539551 226.1931@1.12, provisional ID = FA 14:1 2021.900415802 1583.96366775512 1833.13174987793 2191.14080825806 2446.41830215454 1455.59181320191 3766.45293395996 1090.03687133789 135 2858.70942932129 751.837407836915 861.881572265626 1671.88660400391 1775.21431060791 932.969808807374 15960.2995460205 797.173043823243 5048.70696044922 Acetylcysteine 68110.7424204102 69133.7311901245 80855.6572352294 84189.2977960206 80822.5647908935 81835.289314209 87412.0012346191 102462.048626221 134250.928689087 97568.2900498048 118105.158821655 167032.982606811 65536.4051174317 84518.5142198486 139820.984601563 77647.9593769531 121058.948734619 84237.3525389405 Acetylglutamic Acid 10686727.4203621 9085868.05981258 8116906.98009837 8641063.97839175 7180618.97390888 15100279.3605868 9656174.87236949 10965020.4201864 11089441.888805 9559730.14047914 11663449.6989205 11263805.174753 8500699.35171549 10120655.4957251 10137254.9562062 10431945.3495332 10895074.6791214 8936137.45874734 N-Acetylaspartic Acid 57477.3627839353 66209.8730360102 63461.246386596 49019.3243580323 56810.8492325436 54692.2164733882 47659.5766799319 55318.1416009517 54713.2952513429 62676.9486146242 54980.7873635257 48327.0858802494 54853.6337280275 61384.9824542237 46778.6400490716 50305.5553967288 47735.3164830323 59286.2044508052 N-Acetylneuraminic Acid 45678.4972436525 31493.0320385742 25989.9893029786 30945.6462384032 29862.3937927246 81051.4539445799 56876.2108154297 61986.7021124269 55505.9390490722 47324.3028570557 61545.8227569581 67452.8001501465 39561.4197644042 52067.6668048096 63952.9158514404 61973.7717468261 57325.0047283936 55665.9292736816 314.0604@8.14, provisional ID = N-FormyGAR (FGAR) 2246949.69783984 1961368.88369923 1772218.88662306 1730064.38474023 1814930.72199611 2464350.67317089 2367707.23435155 1927753.29238087 2452231.85750196 2358058.52371094 2238953.89169336 2317550.07306248 1751903.47282423 2194425.44471876 2247742.28164061 2022924.48487501 2352421.79788087 2821988.88161719 NADH 1618053.40178754 1894861.25601819 1805995.52255554 1801143.54435163 1668130.35794385 4903071.23338989 3566210.55486828 4937319.16842713 5080061.50837597 3974167.37590613 5365706.78443604 5343633.20423681 3858330.03491431 4981192.19066554 4475302.18528283 5564700.38347412 5156908.55214696 5132546.97329187 Nicotinamide Mononucleotide 716260.373623043 566215.370259767 610971.975210941 640467.04452539 524285.505828124 1036593.67517969 852401.239017579 993626.820935546 1014728.96277929 694044.607908199 1117957.67734376 1101968.54138867 664104.759789063 796940.171589838 826618.443140625 832533.874089848 861187.91721484 829478.255197268 Nicotinic Acid 7913.34989263916 8923.83900787354 7586.17059997559 8646.00943099977 8469.1390166626 18409.2938785525 13908.6879736714 16054.6479166274 15621.2349369719 13024.4126669011 17135.0962121582 15963.3240704904 10115.7360379028 12139.7009257812 8613.46782928467 15531.6202098608 8980.9988163216 10720.7373596191 O-Phosphoethanolamine 35423.9993591309 29767.6694085693 28706.1753930664 13775.4420661622 29609.5023123778 59340.4630413818 33070.9664990231 40124.9623326418 46141.6920989991 31009.7252465825 31810.7883282468 53586.7307012938 27407.2512225343 24698.0879632566 36746.8998468018 26013.5311315917 50387.4975750734 23462.3244201659 FA 18:1 475580.781122314 450524.577111389 454981.155064789 310676.994554413 489743.267773804 438338.09413623 182140.537835877 170387.34877304 225112.182564087 147095.32251944 206928.410053192 252538.828170288 253916.324056701 195866.344665558 256651.450867127 279626.144434143 192977.227535156 238186.983816467 Ophthalmic Acid 228447.678804445 186057.346258241 173135.315501099 196769.312617187 165924.599546204 330374.924614745 242248.765786804 314376.351810151 312453.013428803 236265.395483858 342251.991542175 291936.009813079 244335.153638915 283301.147861633 275146.492905274 273832.224909301 283039.372825624 267165.213634124 Oxoglutaric Acid 51271.6767163086 26136.2623828122 35115.4360522456 65623.7723974608 36973.5879614256 78712.3729321288 27565.8326318363 88900.2923852544 52072.9227416996 29070.171860352 45827.4022900388 66499.5092309571 50969.8772387699 27111.3723095703 56505.3143408202 51045.3760546879 71407.1619750981 82139.6983569337 FA 16:0 2073880.53453589 1928274.14735907 2602300.48854633 1471527.63998688 2787442.59667761 2412509.01994061 1875508.86897153 1641254.35715814 1984364.42794501 934261.393562684 1823634.59467679 2496265.75826068 1827940.53759704 1822551.61276135 2070584.95624835 1594033.67875964 1862351.43105237 1245483.44086133 FA 16:1 82503.3102294311 87599.2809572449 72804.6935687256 62482.852785614 96803.4256699219 65614.2393565063 10117.5385688477 19639.4392228698 11576.1255219421 14897.8955024109 11935.8855679321 19446.5420864868 12050.2322416687 18267.6020155335 22941.2972973633 199655.487645477 11929.9358630981 20911.8892224121 391.3009@1.13, provisional ID = NA 24:4;O2 77072.7974006653 334962.935684753 155328.105970154 180918.538301391 238440.279835296 77308.5480749511 179428.840439636 189367.280934753 248282.334955292 211127.154306335 346377.832421936 115310.535895386 60286.7985855102 144921.7283396 277529.18857605 157773.601254578 340482.804301697 82329.720974884 Pantothenic Acid 56344.0800988769 57331.5386059571 40153.2536206053 41825.7060174561 34957.1206713868 99863.5565323485 72491.9116516112 83545.4337958985 98027.6169000243 78166.1991644289 92626.4129138184 89576.802290039 53919.5033996581 81855.6340014649 90889.6806115722 85818.00682312 94822.2701947022 78331.8761523438 PE 32:0 41584.6920617675 18994.4470690919 135 17419.0452282715 7751.6808789063 27711.8258441162 135 135 135 135 135 135 135 135 135 135 135 135 PE 32:1 640114.054668335 365872.541196655 105678.025596924 360054.06437854 160816.844849243 522196.558875855 135 135 135 135 135 135 135 135 135 135 135 135 PE 32:2 17009.8810455322 5670.07714172356 135 5254.22569946282 135 11602.7550994873 135 135 135 135 135 135 135 135 135 135 135 135 PE 34:0 36766.4365405273 6049.76630371102 5012.29219360352 12521.6651983643 10144.802645874 26132.250947876 135 135 135 135 135 135 135 135 135 135 135 135 PE 34:1 723244.433905151 356961.521212281 174245.406154785 350376.492663452 260511.455649536 561885.572043213 135 135 135 135 135 135 135 135 135 135 135 135 PE 34:2 556269.859174072 329023.875390015 172620.838490601 309848.17470459 218773.022351685 482198.563218873 135 135 135 2056.74277526858 135 135 135 135 135 135 135 135 PE 36:1 45022.5390673828 12646.812276001 2480.54681762692 12019.8418359375 13447.1319519043 30119.8275994873 135 135 135 135 135 135 135 135 135 135 135 135 PE 36:2 612052.26181079 347085.786505738 205465.467496948 312455.460218872 275754.301988525 486208.899559937 135 135 135 135 135 135 135 135 135 135 135 135 PE 36:4 124857.302771606 150330.758340454 129633.576720581 118870.476621094 80433.2041308593 191245.367879395 135 135 2193.29463745114 135 135 135 135 135 135 135 135 2405.64868713382 PE 36:5 8847.96231018055 15680.7689520264 5987.38927795409 6085.65113952637 135 18941.1273327638 135 135 135 135 135 135 135 135 135 135 135 135 741.5249@3.97, provisional ID = PE 36:3 37113.1825048828 50102.4986315919 38473.6426721191 29233.4376257324 20303.3081402588 54322.7220324708 135 135 135 135 135 135 135 135 135 135 135 135 PE 33:1 129589.604057495 80793.9805462647 15970.4183007812 77186.0700372314 46037.2603088379 98359.4258245851 135 135 135 135 135 135 135 135 135 135 135 135 PE 35:1 4964.58143920898 135 135 135 135 4916.89103881836 135 135 135 135 135 135 135 135 135 135 135 135 PE 35:2 83495.6094042967 34265.4235296631 13064.1694299317 34785.5465954589 21080.0925299072 42566.3952465821 135 135 135 135 135 135 135 135 135 135 135 135 PE 38:4 136503.811710205 159652.891644897 139511.642568359 120125.157514648 80083.0912750244 181130.429554444 135 135 2172.51392639157 135 135 135 135 135 135 135 135 135 PE 38:5 176967.262531128 231338.440177612 180367.7972406 151308.948991089 115821.016009522 246464.651097534 16507.5786370849 2518.78205627445 30258.7599108887 4270.26032714838 2513.02429626462 4690.45298767084 135 2845.47641906742 4273.73650024409 135 4721.27694580078 2181.39554138187 PE O-38:7 4544775.48325061 3180112.44842157 1424882.60017236 2729276.85068494 1816875.53441284 3454033.94571195 102794.24219873 99345.779397461 75211.6027900391 50027.2203347168 69434.5334296265 70333.8391461181 53227.5316040039 56262.509180603 59462.4435497437 45950.460482666 57393.7752609864 56842.2157374268 PE 38:7 14955.8223835755 46953.3470166016 39110.1892160645 32462.4372084961 58342.3915140381 63207.1973156128 14675.723983551 15330.0765522766 13381.631031189 8373.48179846192 13880.4474438477 9987.58035916138 9206.89606048583 10842.6403302612 11239.4369778442 8908.47641314698 9393.44386001588 14755.0791525269 PE 40:6 207866.712887939 326944.474106323 217816.859337158 181354.719758911 126123.939005127 364069.002236084 135 135 135 135 135 135 135 135 135 135 135 135 PE 40:7 484854.669698975 703298.107352007 519832.914980564 449086.717910157 341470.625438477 831768.830959206 4510.81678771967 135 11128.3083569336 135 135 2278.92490112308 135 135 135 135 135 135 757.4841@4.03, provisional ID = PE 38:9 11417.7331645508 12424.9564805603 11563.8739241028 17670.2933821411 19011.2844947815 14251.617959137 14647.9339275818 12917.6613756104 22865.7295443726 13264.216091919 9283.57119018555 12741.1714996338 15547.1798695374 14493.5823808899 12538.2237182922 13118.5249790955 11274.5553884888 135 PE 42:6 8557.58900100709 46470.4738375854 18856.1554241943 23613.8191500854 22178.8697527771 6499.42289819336 47834.977524353 43011.6055827332 47308.1725512695 29647.3731867981 61688.7000412598 17862.1701271057 13452.8345677185 62332.1838554687 24712.1190662537 43422.7053948975 45637.995259552 9696.91364483642 757.5637@4.42, provisional ID = PE 37:2 23912.7090577393 113471.107572296 57619.5198629761 60079.7284050598 75688.8949911194 33436.47327005 99597.0177455444 95063.8819171753 105691.410687927 56151.1715394897 97428.3236773682 51653.3101449585 24538.2790354614 52955.6235797119 139718.714754028 71597.9585065003 101923.179351959 29229.5784084472 835.5359@4.22, provisional ID = PE 44:12 1227174.96483786 1204035.58548502 975680.916026856 911557.139236244 644947.15413298 1275607.27196764 10177.4216333009 12106.6138623047 48429.7898982487 135 2386.09527404782 7404.34343688975 2167.55990722653 4557.37317932129 4252.05017468256 135 8578.73287353522 135 851.555@3.96, provisional ID = PS 41:5 715770.099534931 218309.473207886 35747.3970729981 187547.617890869 89978.2666627808 410451.458350586 135 1823.36328186035 1182.47603393555 135 135 135 135 135 685.640438598617 135 1477.50162628174 135 Phenylalanine 767367.214064577 655800.681348879 602795.269964599 661112.384574582 613448.892403076 1064443.96805481 767570.820776487 915065.510072019 950083.721015628 779924.686787112 993648.749191037 945144.169927062 702221.551903806 871406.909140259 895134.982147458 942504.203751308 926619.220745241 826634.936654298 164.047@1.24, provisional ID = Phenylpyruvic Acid 135 135 135 3041.729967041 135 12840.2235327148 135 13137.5586987305 19840.9257920027 2399.08645935057 7476.63213562012 3265.07760192871 135 5322.10024475098 8927.95229016353 5559.99445563411 16978.3342711172 1396.38704376221 PI 32:0 397707.951573731 423065.033041016 314338.406193604 243001.292627197 336160.696149902 504705.815694092 111140.394459534 132843.461261841 261653.705537109 69254.202038208 156300.518933533 139554.207263001 47066.7079713135 120137.223175964 126582.455091126 85841.4830636597 203272.36997229 58851.0147913818 PI 32:1 123421.756503209 91072.8176715088 62314.2460620117 110015.160346553 105806.465381409 91114.7999428463 25569.4539226074 43910.6714873992 112053.795033182 19896.1947047749 71791.3308389892 42371.1721384558 20274.8035304623 35718.7021054077 40781.6746194229 30259.1922581616 92762.2712680368 31697.7093077393 PI 34:0 61000.3519053955 40486.1414725342 49431.9031685791 18235.6182584228 26000.7066685791 68077.5757896118 13747.8535057373 8859.93876007079 37635.2489035645 6089.42237878418 25051.8051987915 11064.7066986084 2810.27029235838 9588.29691925049 7661.55044189453 7745.56183532715 36128.8238183899 17629.8836732178 PI 34:1 367123.10582312 523562.232542358 288428.642523438 390921.469360718 392049.456632752 379039.807089966 49506.1658460083 78207.2928960571 153214.940970154 26185.5440301514 99375.4406717529 58323.4099715576 31644.1148422241 46318.7699945068 54352.2726831665 48939.0974098511 121337.269859741 32345.7888162842 PI 34:2 514603.516359375 499862.180345581 454140.082133301 363958.733612793 346653.183164306 605022.795270752 113763.199020752 136854.044234802 223281.758469665 51994.4331395264 134996.686217041 114556.382222595 53921.7047282104 91178.4147850342 103889.501360535 80441.7330705567 164356.866582886 37590.1047362671 Proline 11771.5854075928 16928.372723511 10796.6546441649 11127.1111053465 18547.1583831787 10313.2034356691 5880.8317059327 13714.9979188232 9717.72334313961 11699.8899792482 11899.3863562012 12384.392278015 6910.30087707529 13494.376854065 7328.54785845946 14451.2327375489 16242.057194336 4966.94371521003 PS 32:0 246920.461390625 222929.098326752 157052.820535278 230591.388739441 160889.337773193 173592.634478027 71134.9421505127 68765.1012918091 91547.1639225769 58719.5762294312 74069.7270674439 68621.3453070679 74831.5252810669 69762.5591449585 64421.4144654846 75980.2690900879 69448.1007316132 59721.4794729614 733.5018@2, provisional ID = PS 32:1 441474.35340387 403012.618203461 186436.920774414 366906.519568054 249073.075219818 346629.289825226 21924.620799408 39186.0484983826 58057.1023762818 38936.2281188965 28785.9432795715 50237.0977475891 32395.5594662475 39652.1423199463 28719.0227676392 31415.7053604126 36379.9677315369 36558.7373182678 731.4973@2.12, provisional ID = PS 32:2 95724.276268982 84135.6647428894 39255.8001553345 68670.2223731995 55070.7677801514 66392.5680497437 19525.9088810425 14331.1668583679 23638.9174542237 15803.3571194458 18912.4246737671 18843.8298632812 10555.2479193115 26908.7408708191 16295.6451109619 18087.4121193847 17110.3464703369 12521.1378799439 PS 34:0 998884.577192749 1455984.96117468 1183340.56699768 989746.449030028 862539.919818604 1659724.27898987 86860.5977844239 48407.9805560304 88919.5307958984 19024.2947619628 40434.8059527587 60193.6355230712 10105.9185021973 24241.114406128 41281.3859179687 11531.4465429688 51279.5437811279 35142.3636163332 PS 34:1 273057.488953491 209834.753000732 100857.857362793 177755.99847168 155551.83196228 186731.641670532 28055.3453042603 37781.2074376831 36287.228354248 34818.350335968 49049.3390186768 44955.4115002441 24064.3685077515 23095.3766416626 40715.9095992126 32813.8924142456 39468.2252966308 19946.5369354248 759.5059@2.36, provisional ID = PS 34:2 281707.613201538 256949.66897522 139338.928187439 207323.643965759 168046.754025299 206493.374923065 30311.4391021118 32238.8953748169 21374.4536847076 23158.6979284668 18839.881125946 26122.0018432617 29736.2817227783 26690.3571945801 20924.0654037476 24214.2156502991 17512.9842767639 32570.477423645 PS 38:6 445668.283527572 505269.217829618 392055.880563196 328030.683437754 206631.346477943 537085.898647835 11516.1644920325 19106.8545630743 135 135 135 17932.9669742646 39475.5749764009 30798.6955252285 135 18688.0214803874 135 135 789.5278@3.72, provisional ID = PE O-40:8;O 392925.455600952 573375.690585527 420513.69736301 362998.082768677 287357.412605591 470426.258075565 4510.81678771967 135 11128.3083569336 135 135 2278.92490112308 135 135 135 135 135 135 PS 38:3 63272.0109805908 68986.6187089233 74968.1969850464 72512.6698930359 59777.8486730347 55099.1499450989 69993.7286334229 67157.6142277833 56613.8733136597 51436.8874976807 66270.085786499 86506.7880297241 74201.2091199647 61461.3159329834 67241.6978953857 52876.9885169678 72512.3128143311 38651.7563052978 PS 38:4 1434287.68642819 1422968.23669206 1143735.42123288 1046358.65955882 794179.558739372 1444283.405186 60209.784303833 60753.545718338 97868.512334997 135 6813.28618286124 21394.7697918702 4566.77430603028 14314.8877192192 11029.2296697998 9443.04432617181 36901.4020019531 2078.51962097165 PS 40:6 996534.769562225 959261.648568397 966060.094431641 901434.899016395 638889.05041362 1029639.73557384 10177.4216333009 12106.6138623047 48429.7898982487 135 2386.09527404782 7404.34343688975 2167.55990722653 4557.37317932129 4252.05017468256 135 8578.73287353522 135 PS 38:5 223255.510403191 264891.235615646 162202.138420622 127024.128499596 76148.4684360887 278600.317523132 135 135 135 135 135 135 135 135 135 135 135 135 PS 40:8 82154.6976594849 75620.0604118653 27643.7906005859 78544.8201689454 62772.1243270874 65798.5080335083 28613.6135314026 42049.9568165894 26130.7618710632 36327.3318435059 22879.6555231323 27436.2666757202 25465.5562577515 26320.6361525879 20970.0616130981 35500.66490271 27534.1952220459 35539.8937269897 PS 42:10 89212.6690236206 93312.8666963806 100565.25422702 90685.5576676026 89379.2856225586 97308.537729187 56301.0478335266 66762.6726283875 52972.9471351929 45607.8471908264 53385.9287076111 60072.8283070679 61537.9182308349 59690.668280365 52226.9494776001 54828.0209115906 52178.2486291504 54061.0675415955 Pterin 3897.12891021729 1897.85905731201 135 3942.11089538574 4980.35549206543 135 135 135 135 135 135 135 135 2211.62269104004 135 135 135 906.828036987308 Pyrrole-2-Carboxylic Acid 153929.46329594 139450.735392456 117756.958180287 141335.863843982 116429.404574005 169469.813991399 167962.328344849 170814.900643862 173016.070525132 160937.556733022 162108.861219818 160133.719878032 143201.357669838 178034.676835785 164928.232356244 182025.122519249 153848.2305738 147329.43053595 Pyruvic acid 824822.026662033 660261.775279785 397482.809603348 1260145.36857149 871064.938239258 1001637.49132103 743911.009138336 432637.885455726 416873.825495239 952996.307145645 493059.349008301 430845.274044014 456829.663786392 507190.340291939 519666.012386719 696619.647658112 576055.223832275 589419.410682617 298.2511@1.14, provisional ID = FA 18:1;O 216758.658450317 169227.253198181 208876.544056091 142971.864875915 328082.403530548 182601.099267212 173781.246990784 130309.119026428 169260.73092572 201526.352114441 180582.368205322 226068.81532486 291363.250981079 181972.939442688 215638.70716626 160333.98567627 169638.354283997 350464.99551709 S-Adenosylhomocysteine 34099.5513613894 21939.1444110106 23943.0361978148 25815.6673153685 18836.6679193116 40401.6785998536 29614.6087530516 33425.0074353027 35081.1465444946 21159.9353506471 36189.4400262451 28800.2056814578 27646.7725091552 32275.6994622805 33209.5805368042 32341.4008541868 30868.4352630617 21730.1826953123 S-Lactoylglutathione 54322.896965515 43330.0578967897 31011.5177698977 48007.0259598999 36633.0092344972 84241.3267003178 101351.853648865 65381.7350032962 57349.5806547242 78827.3428995361 78939.6357525023 68817.8504293821 84671.6454611814 58730.5135239867 52218.7865619507 52131.7861389772 58971.553972595 56612.7756414795 Saccharopine 121688.714415588 95895.7399972535 86559.0567300418 97474.9478164674 86828.1369988401 170774.823625488 135863.225047303 150197.15102417 153804.470226319 137247.122526489 161244.954570617 152938.42487793 111810.429519959 149294.714704895 136632.429630127 150632.668311158 150551.643504333 136418.551332093 197.0033@7.65, provisional ID = Selenomethionine 63787.7581329345 64893.3793865966 28208.7541518554 62097.9091204835 61560.1631219482 74877.8908593751 74877.0204833985 54817.9390667725 92185.7777838134 84333.6122895508 78124.7244891358 94351.6587280273 38803.457255249 70931.9606805419 75897.7141711427 59604.7602667237 79081.9570581055 85591.3174969482 Serine 233737.580294831 167701.262116546 184461.276016845 166236.433462524 270182.358330201 251737.505667725 205857.565188293 265140.712654358 256902.804239503 200349.482981415 278573.578261871 250692.811338195 213462.149253753 227735.338658568 214526.106613159 313519.907012847 231066.079798432 210849.0413768 Sorbitol 83458.1867020267 69335.8338598632 60145.4556573485 67780.1140985106 73477.7112851562 107168.665126953 75603.8428204348 103891.842053223 98830.1356689455 81795.9262579347 104414.159474487 97876.4769238286 69038.8065256349 95177.96669043 95339.0149804684 96891.2327580563 101241.447373047 91350.6716613767 Stachyose Hydrate 240064.711247406 169157.465583404 166502.700138733 184083.722691528 180246.470112763 307900.158243164 350504.220255798 386346.20236853 411769.074976501 346232.00635852 433404.348452942 399987.612466308 339087.862860962 376942.410296264 389694.198706512 401430.878617004 397145.124423218 394661.920318054 FA 18:0 1474451.1342598 1560869.12866882 1950122.72695551 1041081.4355213 2090411.7616001 1934358.5856785 1654451.48854511 1449511.95971161 1814293.52875943 678607.833098328 1604873.93799377 2182095.89453375 1477732.06559289 1647832.90275739 1753171.35229791 1255733.9809176 1609718.49330948 633154.798866639 FA 18:4 4631.62234420776 4966.12840408325 4368.25177124024 5324.43828979492 3412.38710037232 3607.18055145264 884.345002136231 135 2180.71471206665 1494.54513626099 723.311998291016 2036.67602935791 2693.47229385376 1691.91615539551 3262.72235290528 1468.92023284912 135 3458.49849594117 Succinic Acid 14285230.2963051 12237054.7380464 11152857.4593988 12308006.4660105 10910366.864321 18001248.5797971 14970243.0649249 16781867.3976862 17465730.2060891 14976150.230973 18112443.1105268 17111253.2913423 13664549.5261933 16134306.5305027 15982186.4077994 16072640.418203 16937757.9485083 15824366.5269611 100.0159@6.61, provisional ID = Succinic Anhydride 296470.399401077 256212.394221314 203542.824178833 218021.006590736 221972.640890297 367115.425869972 316814.017385827 291168.725370453 351932.487682847 284064.534516296 312026.291274772 349780.617626489 246287.318224686 308754.728593307 300439.432117417 307271.544973045 361046.696442024 300690.394055504 Sucrose 83923.4446602402 69908.4049083271 75206.7443938292 76392.2742023315 75023.9584308204 106002.264831179 102309.643787891 90795.6884564267 116908.640218225 99419.1411324482 108882.659454971 96133.7271936436 76528.0759480133 96751.5203614942 103476.95571628 114450.39020573 122460.334490074 85460.9294951267 Sulfite 2508830.16091284 3485174.34836548 1915823.79507007 3573619.68171875 2562508.81544556 2177881.01089832 2949983.23485852 1740850.77797711 1183681.87094217 2774344.10166089 2014438.00490375 2493407.46329053 2927618.20994763 2097944.87015344 1655164.92084265 2320536.05436987 1553170.2537113 2581320.37089746 Taurine 10801495.0616953 9387276.07600879 8595856.43864551 10125307.9771748 8555427.43237207 15853352.2300938 11710897.2248281 13397519.6459687 14621827.2688877 12563627.2178682 14821774.7881875 14977566.5833574 10392796.9356387 13095472.0271875 13198418.8448672 14197167.6434317 14207380.4784033 13729863.1049707 Taurodeoxycholic Acid 24550821.354313 29883840.2190854 28145558.0995591 26013677.8295043 15868481.8247133 25491007.0552179 7694831.00081592 11145633.1942144 7532031.39254574 8079349.65085403 8438049.35549123 10371466.7122211 6035379.54920148 9039861.83992439 8060723.64684827 8750268.06785533 7385733.13965055 3183384.23271918 Taurolithocholic Acid 741414.906379394 775978.196285644 744608.627073913 595803.12072406 516396.09357019 672804.929286499 91636.3313336182 122901.025450592 88823.4207503356 144707.347700439 103648.743478394 132455.959745575 88889.8867952881 97937.8344940492 99655.7305961915 74273.9339863891 104198.930621887 81790.6701230164 Thiosulfuric Acid 5091227.20678613 10094555.7520171 3767622.80677441 4583572.18751684 4683656.42879797 6259621.31361206 5672889.38093005 5201473.97237573 5392539.76024573 5425687.27146057 6337344.98356689 5530562.19386609 6024183.89927112 4876371.78620496 4984184.63661475 5562408.32694519 6927291.60711731 8310406.6663778 Threonine 1271517.15349304 1043085.7488443 1087832.69203339 1090551.63294098 1008626.58391114 1722903.53713715 1281022.21150177 1545301.06805064 1536754.74587021 1256240.01661453 1710046.74308569 1560943.29460739 1282364.20949707 1420164.45458404 1366268.17381833 1549992.4499028 1539338.10202545 1292870.01439087 Thymidine 38362.4812182617 36269.2769104004 30613.2537237549 26372.9842944336 41036.5546838379 45938.1621663208 34962.6208563232 30252.1172363281 38775.7987564697 29896.0566497803 43166.7915960694 27564.2462310791 41991.1511151123 20419.9768431397 42686.7724936523 40096.066138916 36764.0358247681 152554.821572021 Tryptophan 155767.389111328 112163.758671875 117100.313616944 139407.75670166 98209.9307543942 236258.833029296 138588.2793042 184209.88904541 208803.625665283 143357.350358887 225014.820022217 185312.695146485 159533.269952393 185647.306247559 180826.860233155 195663.46892334 172417.497872314 170043.092338867 Tyrosine 865341.822267016 729856.719700878 656402.511378405 724646.205917947 737615.473083141 1116468.87567729 847902.989754085 1012689.25036192 1030252.0998878 851317.31109688 1095793.54365207 1014124.22212275 761699.859786084 955933.728136461 938495.601407691 1023447.96955174 1011171.38494864 942259.399032046 UDP 25035.190975952 8560.63719482402 11957.1413269043 26998.4250341796 2810.19323791493 90531.9405157469 16963.70289917 26067.3922329102 34733.898310547 11130.3284918212 26219.4622814942 18644.6068115234 2690.47583312978 14004.9830786133 32714.0182790528 15296.5834936524 24374.2970972899 135 UDP-Glucose 8517017.18416944 6466632.93915399 6271757.50672418 6883465.79329437 5651262.28532523 10902299.6829495 9362723.4352807 11057032.6747705 11021577.8393679 8729381.87343188 12158165.9595433 10600190.0839285 9095992.3576662 9625354.20931781 10203029.3753854 10858634.4799904 10286341.9716053 9434043.28774927 UDP-N-Acetylglucosamine 8123652.34108844 6277354.34903162 6058282.34385327 6547281.68743054 5348973.37041836 10575120.5684413 8570274.10206348 10180706.9896724 10239899.0967921 8071894.43211773 11501529.683295 9664153.43168116 8240923.23012842 9242924.95504676 9336920.65111987 9912115.50821887 9655305.43080279 9226218.7053518 UMP 1199132.22687976 811175.900708863 719049.427000244 901092.12911975 799320.333304931 1395566.03723792 1072048.00470618 1078304.14542834 1268249.21610974 1102558.31211939 1288401.02860303 1176543.97947754 1011539.30118884 1148082.60595606 1132928.18242651 1127438.8108346 1243442.97922913 1412260.50359936 Uric Acid 17328860.3048525 12913422.7732948 11963915.9124132 13544394.7942157 22444339.320896 22106009.5354232 16828979.2525949 17252905.1307451 21560686.9702956 16055601.2085968 20469712.9746482 19283487.3898579 13463892.8347974 17635260.6237524 18771753.8477736 18358869.3335615 21125340.2021172 17224640.3885656 Uridine 5720618.58360687 5508775.53080628 4471417.37484015 5450343.42918939 4323236.26647693 6418957.07953264 6264183.9080977 6484806.68307837 5786078.62748566 6268221.92548509 5564983.80002221 6913184.2906455 5217900.05943573 6565353.66206165 5530482.81541536 6636501.66265108 4803317.1252203 5379388.67980713 Urocanic Acid 739939.245945679 157146.677628296 274221.164424927 143708.983483643 978878.803665527 132592.769842468 177243.951952515 164016.5362099 206501.653104492 172626.543730347 218183.322388611 188143.667361755 154267.207915039 226300.887674988 170938.486093323 474662.973364441 214325.561559082 200964.58499823 Valine 1790654.32489014 1479333.36354003 1360979.34166016 1517391.90717481 1361955.1247229 2288229.77132446 1843899.79430419 2027131.91528687 2245498.61720093 1852911.63469604 2295106.01195679 2229846.74215087 1613097.97944336 1892056.64110229 2022669.4464021 2146982.00346191 2119961.40710205 1985753.41266236 426.18@1.22, provisional ID = Win 55,212-2 63449.6311691895 69510.1141321411 72985.795078186 35332.6211439209 49417.4028698731 72870.9724567261 19485.2317067261 34213.1368212891 43040.0488820801 19407.3309553223 26418.2909844971 70874.4156641846 34932.7838788452 64603.1160994873 62919.1641878662 48741.241930603 65181.9256660156 27265.7843226318 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Pubchem ID Formula Mass (measured) RT Mass (actual) InChiKeys 100.0159@6.61, provisional ID = Succinic Anhydride C4H4O3 100.0162 8.8 100.016 116.0839@1.28, provisional ID = FA 6:0 C6H12O2 116.0839 1.53 116.0837 119.9889@3.19, provisional ID = Mercaptopyruvic Acid* C3H4O3S 119.9888 4.08 119.9881 122.0369@1.22, provisional ID = 3-Hydroxybenzaldehyde C7H6O2 122.0367 1.88 122.0368 128.0584@7.62, provisional ID = 5,6-Dihydrothymine C5H8N2O2 128.0579 3.82 128.0586 153.0098@7.06, provisional ID = 3-Sulfinoalanine C3H7NO4S 153.0108 5.34 153.0096 164.047@1.24, provisional ID = Phenylpyruvic Acid C9H8O3 164.0461 1.12 164.0473 167.0274@4.08, provisional ID = Quinolinic Acid C7H5NO4 167.0227 8.7 167.0219 168.0416@1.21, provisional ID = Homogentisic Acid C8H8O4 168.0432 1.16 168.0423 184.0734@1.29, provisional ID = 4-Hydroxy-3-Methoxyphenylglycol C9H12O4 184.074 1.53 184.0736 188.105@6.27, provisional ID = FA 9:1;O2 C9H16O4 188.1049 8.62 188.1049 197.0033@7.65, provisional ID = Selenomethionine C5H11NO2Se 191 7.18 196.9955 197.0603@4.55, provisional ID = Dopa C9H11NO4 197.0648 4.4 197.0688 2-Aminoadipic Acid 469 C6H11NO4 161.0693 10.25 161.0688 OYIFNHCXNCRBQI-UHFFFAOYSA-N 2-Aminoisobutyric Acid 6119 C4H9NO2 103.0633 9.15 103.0633 FUOOLUPWFVMBKG-UHFFFAOYSA-N 2-Hydroxybutyric Acid C4H8O3 104.0476 2.28 104.0473 2-Methylcitric Acid 439681 C7H10O7 206.0432 9.47 206.0427 YNOXCRMFGMSKIJ-WVBDSBKLSA-N 226.1931@1.12, provisional ID = FA 14:1 C14H26O2 226.1936 1.44 226.1933 240.2092@1.09, provisional ID = FA 15:1 C15H28O2 240.2091 1.44 240.2089 244.2037@1.18, provisional ID = FA 14:0;O C14H28O3 244.2039 1.47 244.2038 296.1846@1.15, provisional ID = FA 20:8 C20H24O2 296.1845 0.85 296.1776 298.2511@1.14, provisional ID = FA 18:1;O C18H34O3 298.2511 1.45 298.2508 3-Aminoisobutyric Acid 64956 C4H9NO2 103.0635 9.18 103.0633 QCHPKSFMDHPSNR-UHFFFAOYSA-N 3-Hydroxyanthranilic Acid 86 C7H7NO3 153.043 1.43 153.0426 WJXSWCUQABXPFS-UHFFFAOYSA-N 3-Hydroxybutanoic Acid 441 C4H8O3 104.0475 2.39 104.0473 WHBMMWSBFZVSSR-UHFFFAOYSA-N 3-Hydroxymethylglutaric Acid 10329583 C6H10O5 162.0521 8.42 162.0528 IEPDKRIDROAXQP-UHFFFAOYSA-N 3-Phosphoglyceric Acid C3H7O7P 185.9936 11.07 185.9929 308.0302@8.03, provisional ID = dUMP C9H13N2O8P 308.0491 7.11 308.041 312.2293@1.17, provisional ID = FA 18:2;O2 C18H32O4 356.2558 1.5 312.2301 314.0604@8.14, provisional ID = N-FormyGAR (FGAR) C8H15N2O9P 314.0606 10.42 314.0515 334.226@1.15, provisional ID = 14,15-Dehydro-Leukotriene B4 C20H30O4 334.2181 1.48 334.2144 346.2143@1.29, provisional ID = ST 21:3;O4 C21H30O4 346.2143 1.6 346.2144 348.2052@1.18, provisional ID = FA 24:10 C24H28O2 348.2062 1.47 348.2089 358.1116@6.22, provisional ID = Lactobionic Acid C12H22O12 358.111 7.92 358.1111 361.2565@1.18, provisional ID = NA 22:5;O2 or NAE 20:5;O C22H35NO3 361.2713 1.56 361.2617 391.2473@1.07, provisional ID = 4-Hydroxyphenylretinamide C26H33NO2 391.2411 0.87 391.2511 391.3009@1.13, provisional ID = NA 24:4;O2 C24H41NO3 391.3043 1.53 391.3086 4-Pyridoxic Acid 6723 C8H9NO4 183.0537 1.68 183.0532 HXACOUQIXZGNBF-UHFFFAOYSA-N 404.2182@1.05, provisional ID = ST 23:4;O6 C23H32O6 404.2256 1.48 404.2199 426.18@1.22, provisional ID = Win 55,212-2 C27H26N2O3 426.191 1.22 426.1943 5-Hydroxyisouric Acid C5H4N4O4 184.0227 1.66 184.0233 5-Oxoproline C5H7NO3 129.0428 6.43 129.0426 504.185@7.23, provisional ID = Raffinose C18H32O16 504.1686 8.25 504.169 525.2863@5.31, provisional ID = LPE 22:6 C27H44NO7P 525.2857 6.89 525.2855 553.3163@6.27, provisional ID = LPE 24:6 C29H48NO7P 553.3168 2.7 553.3168 582.2521@3.34, provisional ID = Biliverdin C33H34N4O6 582.2538 2.62 582.2478 624.5716@1.11, provisional ID = Cholesteryl Palmitic Acid C43H76O2 624.5669 1.39 624.5845 72.0211@2.17, provisional ID = Methylglyoxal C3H4O2 72.0209 2.83 72.0211 731.4973@2.12, provisional ID = PS 32:2 C38H70NO10P 731.4896 1.39 731.4737 733.5018@2, provisional ID = PS 32:1 C38H72NO10P 733.4971 1.38 733.4894 741.5249@3.97, provisional ID = PE 36:3 C41H76NO8P 741.5291 5.17 741.5309 757.4841@4.03, provisional ID = PE 38:9 C43H68NO8P 757.4701 1.45 757.4683 757.5637@4.42, provisional ID = PE 37:2 C43H84NO7P 757.6153 1.57 757.5622 759.5059@2.36, provisional ID = PS 34:2 C40H74NO10P 759.5063 1.68 759.505 76.016@3.26, provisional ID = Glycolic Acid C2H4O3 76.0158 3.67 76.016 789.5278@3.72, provisional ID = PE O-40:8;O C45H76NO8P 789.532 4.98 789.552 835.5359@4.22, provisional ID = PE 44:12 C49H74NO8P 835.5357 4.58 835.5152 851.555@3.96, provisional ID = PS 41:5 C47H82NO10P 851.5507 3.26 851.5676 Acetoacetic Acid 6971017 C4H6O3 102.0315 2.74 102.0317 WDJHALXBUFZDSR-UHFFFAOYSA-M Acetylcysteine C5H9NO3S 163.0297 2.73 163.0303 Acetylglutamic Acid C7H11NO5 189.0644 8.85 189.0637 ADP 6022 C10H15N5O10P2 427.0295 11.38 427.0294 XTWYTFMLZFPYCI-KQYNXXCUSA-N ADP-Ribose C15H23N5O14P2 559.0719 8.5 559.0717 Allantoin 204 C4H6N4O3 158.0445 2.24 158.044 POJWUDADGALRAB-UHFFFAOYSA-N AMP 6083 C10H14N5O7P 347.0638 10.98 347.0631 UDMBCSSLTHHNCD-KQYNXXCUSA-N Argininosuccinic Acid 16950 C10H18N4O6 290.1242 9.73 290.1226 KDZOASGQNOPSCU-WDSKDSINSA-N Ascorbic Acid 54670067 C6H8O6 176.033 2.72 176.0321 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Asparagine 6267 C4H8N2O3 132.0534 9.68 132.0535 DCXYFEDJOCDNAF-REOHCLBHSA-N Aspartic Acid 5960 C4H7NO4 133.0379 9.27 133.0375 CKLJMWTZIZZHCS-REOHCLBHSA-N ATP 44224003 C10H16N5O13P3 506.9968 11.57 506.9957 SQWKKHKVQZFQGT-MLOIAWDXSA-N Cholesterol Sulfate 65076 C27H46O4S 466.3115 0.85 466.3117 BHYOQNUELFTYRT-DPAQBDIFSA-N Citric Acid 311 C6H8O7 192.028 9.53 192.027 KRKNYBCHXYNGOX-UHFFFAOYSA-N Cysteineglutathione Disulfide 53477713 C13H22N4O8S2 426.0874 11.41 426.0879 BNRXZEPOHPEEAS-PPSBICQBSA-N Cytidine diphosphate choline C14H26N4O11P2 488.1064 13.15 488.1073 Dehydroascorbic Acid 835 C6H6O6 174.0166 1.68 174.0164 SBJKKFFYIZUCET-UHFFFAOYSA-N Dihydrobiopterin C9H13N5O3 239.1005 2.88 239.1018 Ergothioneine 3032311 C9H15N3O2S 229.0884 10.68 229.0885 SSISHJJTAXXQAX-UHFFFAOYSA-N Erythrose 94176 C4H8O4 120.0423 4.08 120.0423 YTBSYETUWUMLBZ-IUYQGCFVSA-N FA 14:0 C14H28O2 228.2095 1.44 228.2089 FA 16:0 C16H32O2 256.2411 1.42 256.2402 FA 16:1 C16H30O2 254.2251 1.43 254.2246 FA 17:1 C17H32O2 268.2406 1.43 268.2402 FA 18:0 C18H36O2 284.2724 1.41 284.2715 FA 18:1 C18H34O2 282.2563 1.42 282.2559 FA 18:2 C18H32O2 280.2409 1.42 280.2402 FA 18:3 C18H30O2 278.2236 1.43 278.2246 FA 18:4 C18H28O2 276.2092 1.43 276.2089 FA 20:0 C20H40O2 312.3024 2.66 312.3028 FA 20:1 C20H38O2 310.2874 1.4 310.2872 FA 20:2 C20H36O2 308.2716 1.41 308.2715 FA 20:4 C20H32O2 304.2407 1.41 304.2402 FA 22:5 C22H34O2 330.2553 1.41 330.2559 Flavin Adenine Dinucleotide C27H33N9O15P2 785.1565 8.54 785.1571 Fructose 6-Phosphate 69507 C6H13O9P 260.03 11.44 260.0297 GSXOAOHZAIYLCY-HSUXUTPPSA-N Galacturonic Acid 445929 C6H10O7 194.0429 4.8 194.0427 AEMOLEFTQBMNLQ-BKBMJHBISA-N Glucosamine 439213 C6H13NO5 179.0791 9.23 179.0794 MSWZFWKMSRAUBD-IVMDWMLBSA-N Glucose 5793 C6H12O6 180.064 3.8 180.0634 WQZGKKKJIJFFOK-GASJEMHNSA-N Glucose 6-Phosphate 5958 C6H13O9P 260.0299 11.18 260.0297 NBSCHQHZLSJFNQ-GASJEMHNSA-N Glutamic Acid 33032 C5H9NO4 147.0537 9.58 147.0532 WHUUTDBJXJRKMK-VKHMYHEASA-N Glutamine 5961 C5H10N2O3 146.0692 9.97 146.0691 ZDXPYRJPNDTMRX-VKHMYHEASA-N Glutathione C10H17N3O6S 307.0856 9.4 307.0838 Glycerophosphoinositol C9H19O11P 334.0642 8.27 334.0665 Glycerophosphoserine C6H14NO8P 259.046 8.91 259.0457 Glycine 750 C2H5NO2 75.0319 9.94 75.032 DHMQDGOQFOQNFH-UHFFFAOYSA-N GSSG 11215652 C20H32N6O12S2 612.1525 11.2 612.152 YPZRWBKMTBYPTK-BJDJZHNGSA-N Hypoxanthine 790 C5H4N4O 136.0377 3.27 136.0385 FDGQSTZJBFJUBT-UHFFFAOYSA-N Indoxylsulfuric acid C8H7NO4S 213.0102 0.88 213.0096 Isoleucine 791 C6H13NO2 131.095 8.23 131.0946 AGPKZVBTJJNPAG-UHFFFAOYSA-N Lactic Acid 612 C3H6O3 90.0321 2.75 90.0317 JVTAAEKCZFNVCJ-UHFFFAOYSA-N Lactose 294 C12H22O11 342.1165 4.07 342.1162 GUBGYTABKSRVRQ-UHFFFAOYSA-N Leucine 6106 C6H13NO2 131.0951 7.99 131.0946 ROHFNLRQFUQHCH-YFKPBYRVSA-N LPE 16:0 C21H44NO7P 453.2858 7.34 453.2855 LPE 16:1 C21H42NO7P 451.2699 7.39 451.2699 LPE 18:0 C23H48NO7P 481.317 7.2 481.3168 LPE 18:1 C23H46NO7P 479.301 7.24 479.3012 Malic Acid 525 C4H6O5 134.0222 8.27 134.0215 BJEPYKJPYRNKOW-UHFFFAOYSA-N Methionine 6137 C5H11NO2S 149.0514 7.99 149.051 FFEARJCKVFRZRR-BYPYZUCNSA-N Myo-Inositol 892 C6H12O6 180.0638 6.33 180.0634 CDAISMWEOUEBRE-UHFFFAOYSA-N N-Acetylaspartic Acid 65065 C6H9NO5 175.0486 8.08 175.0481 OTCCIMWXFLJLIA-BYPYZUCNSA-N N-Acetylneuraminic Acid 439197 C11H19NO9 309.1067 7.68 309.106 SQVRNKJHWKZAKO-LUWBGTNYSA-N NADH 21604869 C21H29N7O14P2 665.1243 8.57 665.1248 BOPGDPNILDQYTO-NNYOXOHSSA-L Nicotinamide Mononucleotide 14180 C11H15N2O8P 334.0642 8.27 334.0566 DAYLJWODMCOQEW-TURQNECASA-N Nicotinic Acid C6H5NO2 123.0342 2.29 123.032 O-Phosphoethanolamine C2H8NO4P 141.0186 15.55 141.0191 Ophthalmic Acid 7018721 C11H19N3O6 289.1284 9.76 289.1274 JCMUOFQHZLPHQP-BQBZGAKWSA-N Oxoglutaric Acid 51 C5H6O5 146.0222 7.69 146.0215 KPGXRSRHYNQIFN-UHFFFAOYSA-N Pantothenic Acid 988 C9H17NO5 219.1109 6.17 219.1107 GHOKWGTUZJEAQD-UHFFFAOYSA-N PE 32:0 C37H74NO8P 691.5091 6.59 691.5152 PE 32:1 C37H72NO8P 689.4998 6.59 689.4996 PE 32:2 C37H70NO8P 687.4836 6.58 687.4839 PE 33:1 C38H74NO8P 703.5148 6.59 703.5152 PE 34:0 C39H78NO8P 719.5363 6.56 719.5465 PE 34:1 C39H76NO8P 717.5262 5.31 717.5309 PE 34:2 C39H74NO8P 715.5152 5.3 715.5152 PE 35:1 C40H78NO8P 731.5434 6.55 731.5465 PE 35:2 C40H76NO8P 729.5305 6.55 729.5309 PE 36:1 C41H80NO8P 745.5533 5.22 745.5622 PE 36:2 C41H78NO8P 743.5452 5.21 743.5465 PE 36:4 C41H74NO8P 739.5151 5.04 739.5152 PE 36:5 C41H72NO8P 737.4991 5.05 737.4996 PE 38:4 C43H78NO8P 767.5459 4.92 767.5465 PE 38:5 C43H76NO8P 765.5282 4.94 765.5309 PE 38:7 C43H72NO8P 761.5109 1.7 761.4996 PE 40:6 C45H78NO8P 791.5457 4.81 791.5465 PE 40:7 C45H76NO8P 789.5309 4.78 789.5309 PE 42:6 C47H82NO8P 819.5769 1.59 819.5778 PE O-38:7 C43H74NO7P 747.5181 1.72 747.5203 Phenylalanine 6140 C9H11NO2 165.0794 7.53 165.079 COLNVLDHVKWLRT-QMMMGPOBSA-N PI 32:0 C41H79O13P 810.5227 2.61 810.5258 PI 32:1 C41H77O13P 808.5085 2.59 808.5102 PI 34:0 C43H83O13P 838.5504 2.59 838.5571 PI 34:1 C43H81O13P 836.5401 2.59 836.5415 PI 34:2 C43H79O13P 834.525 2.53 834.5258 Proline 145742 C5H9NO2 115.0637 10.37 115.0633 ONIBWKKTOPOVIA-BYPYZUCNSA-N PS 32:0 C38H74NO10P 735.5104 1.37 735.505 PS 34:0 C43H74NO8P 763.5158 5.23 763.5363 PS 34:1 C40H76NO10P 761.5246 1.68 761.5207 PS 38:3 C44H80NO10P 813.571 1.28 813.552 PS 38:4 C44H78NO10P 811.5367 4.66 811.5363 PS 38:5 C44H76NO10P 809.519 3.85 809.5207 PS 38:6 C44H74NO10P 807.514 3.34 807.505 PS 40:6 C46H78NO10P 835.5361 4.58 835.5363 PS 40:8 C46H74NO10P 831.5048 1.66 831.505 PS 42:10 C48H74NO10P 855.5046 1.65 855.505 Pterin 73000 C6H5N5O 163.0492 3.25 163.0494 HNXQXTQTPAJEJL-UHFFFAOYSA-N Pyrrole-2-Carboxylic Acid 12473 C5H5NO2 111.0322 2.21 111.032 WRHZVMBBRYBTKZ-UHFFFAOYSA-N Pyruvic acid C3H4O3 88.0157 1.94 88.016 S-Adenosylhomocysteine C14H20N6O5S 384.111 8.66 384.1216 S-Lactoylglutathione 119450 C13H21N3O8S 379.1051 9.26 379.1049 VDYDCVUWILIYQF-ALKRTJFJSA-N Saccharopine 160556 C11H20N2O6 276.1326 11.78 276.1321 ZDGJAHTZVHVLOT-YUMQZZPRSA-N Serine 5951 C3H7NO3 105.0427 9.49 105.0426 MTCFGRXMJLQNBG-REOHCLBHSA-N Sorbitol 5780 C6H14O6 182.0776 7.69 182.079 FBPFZTCFMRRESA-JGWLITMVSA-N Stachyose Hydrate 439531 C24H42O21 666.2214 8.76 666.2219 UQZIYBXSHAGNOE-XNSRJBNMSA-N Succinic Acid 1110 C4H6O4 118.0271 8.35 118.0266 KDYFGRWQOYBRFD-UHFFFAOYSA-N Sucrose 5988 C12H22O11 342.1165 4.07 342.1162 CZMRCDWAGMRECN-UGDNZRGBSA-N Sulfite 1099 H2O3S 81.9725 1.33 81.9725 LSNNMFCWUKXFEE-UHFFFAOYSA-L Taurine 1123 C2H7NO3S 125.0152 6.01 125.0147 XOAAWQZATWQOTB-UHFFFAOYSA-N Taurodeoxycholic Acid C26H45NO6S 499.2975 1.16 499.2968 Taurolithocholic Acid 439763 C26H45NO5S 483.3005 1.48 483.3018 QBYUNVOYXHFVKC-GBURMNQMSA-N Thiosulfuric Acid H2O3S2 113.9447 6.6 113.9445 Threonine 6288 C4H9NO3 119.0585 9.13 119.0582 AYFVYJQAPQTCCC-GBXIJSLDSA-N Thymidine C10H15ClN2O5 278.0645 1.55 278.0669 Tryptophan 6305 C11H12N2O2 204.0906 7.27 204.0899 QIVBCDIJIAJPQS-VIFPVBQESA-N Tyrosine 6057 C9H11NO3 181.0744 7.69 181.0739 OUYCCCASQSFEME-QMMMGPOBSA-N UDP 6031 C9H14N2O12P2 404.0028 10.97 404.0022 XCCTYIAWTASOJW-XVFCMESISA-N UDP-Glucose 53477679 C15H24N2O17P2 566.0554 7.83 566.055 HSCJRCZFDFQWRP-LPTOLDDLSA-N UDP-N-Acetylglucosamine 445675 C17H27N3O17P2 607.0822 7.79 607.0816 LFTYTUAZOPRMMI-CFRASDGPSA-N UMP 6030 C9H13N2O9P 324.0362 10.25 324.0359 DJJCXFVJDGTHFX-XVFCMESISA-N Uric Acid 1175 C5H4N4O3 168.0288 3.15 168.0283 LEHOTFFKMJEONL-UHFFFAOYSA-N Uridine 6029 C9H12N2O6 244.0699 2.19 244.0695 DRTQHJPVMGBUCF-XVFCMESISA-N Urocanic Acid 736715 C6H6N2O2 138.0423 3.31 138.0429 LOIYMIARKYCTBW-OWOJBTEDSA-N Valine 1182 C5H11NO2 117.0793 8.75 117.079 KZSNJWFQEVHDMF-UHFFFAOYSA-N METABOLITES_END #END