#METABOLOMICS WORKBENCH jad2033_20230605_165439 DATATRACK_ID:4066 STUDY_ID:ST002744 ANALYSIS_ID:AN004450 PROJECT_ID:PR001509 VERSION 1 CREATED_ON June 26, 2023, 11:04 am #PROJECT PR:PROJECT_TITLE Biomolecular condensates create phospholipid-enriched microenvironments PR:PROJECT_TYPE Metabolomes of in vitro synthesized 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 srj2003@med.cornell.edu PR:PHONE 6466590174 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. Jaffrey #STUDY ST:STUDY_TITLE Biomolecular condensates create phospholipid-enriched microenvironments (Part 4) 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. Here, we confirmed the presence of lipids in ST:STUDY_SUMMARY MED1 samples and condensates using reversed-phase LC-MS. ST:INSTITUTE Cornell University ST:LAST_NAME Dumelie ST:FIRST_NAME Jason ST:ADDRESS 1300 York Ave, LC-524, New York City, NY ST:EMAIL srj2003@med.cornell.edu ST:PHONE 6466590174 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 4 fraction:aqueous | Extraction from condensate:No heat step Protein=MED1; RNA=150 nM; timing of metabolite extract addition=standard; RAW_FILE_NAME=51_T_No650.mzdata.xml, p_51_T_No650.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 5 fraction:aqueous | Extraction from condensate:No heat step Protein=MED1; RNA=150 nM; timing of metabolite extract addition=standard; RAW_FILE_NAME=52_T.mzdata.xml, p_52_T.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 6 fraction:aqueous | Extraction from condensate:No heat step Protein=MED1; RNA=150 nM; timing of metabolite extract addition=standard; RAW_FILE_NAME=53_T.mzdata.xml, p_53_T.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 7 fraction:aqueous | Extraction from condensate:standard Protein=MED1; RNA=150 nM; timing of metabolite extract addition=Metabolites added after 10 min incubation; RAW_FILE_NAME=61_T.mzdata.xml, p_61_T.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 8 fraction:aqueous | Extraction from condensate:standard Protein=MED1; RNA=150 nM; timing of metabolite extract addition=Metabolites added after 10 min incubation; RAW_FILE_NAME=62_T.mzdata.xml, p_62_T.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Aqueous Sample 9 fraction:aqueous | Extraction from condensate:standard Protein=MED1; RNA=150 nM; timing of metabolite extract addition=Metabolites added after 10 min incubation; RAW_FILE_NAME=63_T.mzdata.xml, p_63_T.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 4 fraction:condensate | Extraction from condensate:No heat step Protein=MED1; RNA=150 nM; timing of metabolite extract addition=standard; RAW_FILE_NAME=51_B_No650.mzdata.xml, p_51_B_No650.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 5 fraction:condensate | Extraction from condensate:No heat step Protein=MED1; RNA=150 nM; timing of metabolite extract addition=standard; RAW_FILE_NAME=52_B.mzdata.xml, p_52_B.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 6 fraction:condensate | Extraction from condensate:No heat step Protein=MED1; RNA=150 nM; timing of metabolite extract addition=standard; RAW_FILE_NAME=53_B.mzdata.xml, p_53_B.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 7 fraction:condensate | Extraction from condensate:standard Protein=MED1; RNA=150 nM; timing of metabolite extract addition=Metabolites added after 10 min incubation; RAW_FILE_NAME=61_B.mzdata.xml, p_61_B.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 8 fraction:condensate | Extraction from condensate:standard Protein=MED1; RNA=150 nM; timing of metabolite extract addition=Metabolites added after 10 min incubation; RAW_FILE_NAME=62_B.mzdata.xml, p_62_B.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Condensate Sample 9 fraction:condensate | Extraction from condensate:standard Protein=MED1; RNA=150 nM; timing of metabolite extract addition=Metabolites added after 10 min incubation; RAW_FILE_NAME=63_B.mzdata.xml, p_63_B.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 4 fraction:input | Extraction from condensate:No heat step Protein=MED1; RNA=150 nM; timing of metabolite extract addition=standard; RAW_FILE_NAME=51_I_No650.mzdata.xml, p_51_I_No650.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 5 fraction:input | Extraction from condensate:No heat step Protein=MED1; RNA=150 nM; timing of metabolite extract addition=standard; RAW_FILE_NAME=52_I.mzdata.xml, p_52_I.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 6 fraction:input | Extraction from condensate:No heat step Protein=MED1; RNA=150 nM; timing of metabolite extract addition=standard; RAW_FILE_NAME=53_I.mzdata.xml, p_53_I.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 7 fraction:input | Extraction from condensate:standard Protein=MED1; RNA=150 nM; timing of metabolite extract addition=Metabolites added after 10 min incubation; RAW_FILE_NAME=61_I.mzdata.xml, p_61_I.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 8 fraction:input | Extraction from condensate:standard Protein=MED1; RNA=150 nM; timing of metabolite extract addition=Metabolites added after 10 min incubation; RAW_FILE_NAME=62_I.mzdata.xml, p_62_I.mzdata.xml SUBJECT_SAMPLE_FACTORS - MED1 Input Sample 9 fraction:input | Extraction from condensate:standard Protein=MED1; RNA=150 nM; timing of metabolite extract addition=Metabolites added after 10 min incubation; RAW_FILE_NAME=63_I.mzdata.xml, p_63_I.mzdata.xml #COLLECTION CO:COLLECTION_SUMMARY Mouse metabolites were collected from the liver of female mice using methanol CO:COLLECTION_SUMMARY extraction. After euthanizing a mouse, the liver was immediately frozen in CO:COLLECTION_SUMMARY liquid nitrogen. We then used cold 80% methanol to extract metabolites. First, 1 CO:COLLECTION_SUMMARY ml of 80% methanol was added to the liver and incubated for 10 min at -20oC. CO:COLLECTION_SUMMARY Glass beads were added to the liver and then the liver was lysed by bead-beating CO:COLLECTION_SUMMARY for 45 s using a Tissuelyser cell disrupter (Qiagen). The lysate was incubated CO:COLLECTION_SUMMARY for 10 min at -20oC and centrifuged (13200 rpm, 5 min) to separate metabolites CO:COLLECTION_SUMMARY from macromolecules. The supernatant was collected and 200 µl of 80% methanol CO:COLLECTION_SUMMARY was added to the pellet. The incubation, shaking and centrifugation steps were CO:COLLECTION_SUMMARY repeated twice to extract more metabolites from the pellet. The three CO:COLLECTION_SUMMARY supernatants were combined and centrifuged (14000 rpm, 10 min) to separate any CO:COLLECTION_SUMMARY remaining macromolecules from the metabolites. The combined supernatants were CO:COLLECTION_SUMMARY dried using a SpeedVac Concentrator (Savant, SPD131DDA) at 25oC and the dried CO:COLLECTION_SUMMARY metabolite samples were stored at -80oC. The amount of protein in the pellet was CO:COLLECTION_SUMMARY measured using the Quick Start Bradford assay to calculate the metabolites’ CO:COLLECTION_SUMMARY protein equivalent mass. Mouse metabolites were initially re-suspended in CO:COLLECTION_SUMMARY condensate buffer (50 mM NH4HCO3 pH 7.5, 50 mM NaCl, 1 mM DTT) to a protein CO:COLLECTION_SUMMARY equivalent concentration of 938 g/l. The chosen final concentration of CO:COLLECTION_SUMMARY metabolites is slightly lower than the 200-300 g/l protein concentration CO:COLLECTION_SUMMARY observed in cells. Metabolites that were not fully soluble in condensate buffer CO:COLLECTION_SUMMARY were removed by centrifugation (2x5 min, 16,000 g each), in which only the CO:COLLECTION_SUMMARY supernatant was retained. Purified mCherry tagged MED1 low-complexity domain CO:COLLECTION_SUMMARY (37.5 μM) was centrifuged (1 min, 1,000 g) to disrupt any existing condensates CO:COLLECTION_SUMMARY and to remove any precipitated proteins. The MED1 (final concentration, 30 μM) CO:COLLECTION_SUMMARY was then combined with metabolites (final concentration, 150 g/l protein CO:COLLECTION_SUMMARY equivalent) and then phage lambda RNA (final concentration, 0.15 μM) in a total CO:COLLECTION_SUMMARY volume of 300 µl. An input sample (10 µl) was saved and then the sample was CO:COLLECTION_SUMMARY allowed to incubate for 10 min at 25oC. Condensates were then separated from the CO:COLLECTION_SUMMARY aqueous environment by centrifugation (10 min, 12,500 g, 25oC). The aqueous CO:COLLECTION_SUMMARY phase was removed from the condensate phase and then equal volumes (usually ~ 2 CO:COLLECTION_SUMMARY µl) of the aqueous fraction, condensate fraction and input sample were CO:COLLECTION_SUMMARY processed for metabolomics using identical approaches as described below. First CO:COLLECTION_SUMMARY the samples were diluted in ammonium bicarbonate buffer (50 mM NH4HCO3 pH 7.5) CO:COLLECTION_SUMMARY and briefly heated (2 min, 65oC) to disrupt condensates before being added CO:COLLECTION_SUMMARY immediately to 4x volume of ice-cold 100% methanol to precipitate protein and CO:COLLECTION_SUMMARY RNA. This heating step was excluded for some samples where noted. Protein and CO:COLLECTION_SUMMARY RNA were separated from metabolites by vortexing the samples (2 min), followed CO:COLLECTION_SUMMARY by incubation at -25oC (10 min) and then centrifugation (5 min, 13,000 rpm). The CO:COLLECTION_SUMMARY supernatant was saved and the process was repeated on the pellet two more times CO:COLLECTION_SUMMARY after adding 200 µl of 80% methanol each time to the pellet. The three CO:COLLECTION_SUMMARY supernatants were combined and centrifuged (10 min, 14000 rpm) to remove any CO:COLLECTION_SUMMARY additional macromolecules. The final supernatant was collected and dried using a CO:COLLECTION_SUMMARY SpeedVac Concentrator run at 25oC. Notably, in a subset of experiments, CO:COLLECTION_SUMMARY metabolites were added to MED1 condensates after the 10 min incubation rather CO:COLLECTION_SUMMARY than prior to the incubation. CO:SAMPLE_TYPE Liver CO:COLLECTION_METHOD 80% methanol CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mouse liver metabolites were combined with the condensate-forming low-complexity TR:TREATMENT_SUMMARY domain of MED1. Condensates were stimulated with 150 nM RNA and then incubated TR:TREATMENT_SUMMARY for 10 min. In a subset of samples, RNA addition occurred 10 min before TR:TREATMENT_SUMMARY metabolite addition. Next, condensates were centrifuged to the bottom of a 600 TR:TREATMENT_SUMMARY ul tube. Equal fractions from the input sample, aqueous phase and condensate TR:TREATMENT_SUMMARY phases were collected separately. Metabolites were extracted from each fraction TR:TREATMENT_SUMMARY using 80% methanol in steps that involved disrupting condensates with heat. In a TR:TREATMENT_SUMMARY subset of samples, this heat step was omitted. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Dried-down extracts were reconstituted in 150 µl 70% acetonitrile, at a SP:SAMPLEPREP_SUMMARY relative protein concentration of ~ 2 µg/µl. These were stored at -20C until SP:SAMPLEPREP_SUMMARY used. In these LC-MS experiments, 4 µl of reconstituted extract was injected SP:SAMPLEPREP_SUMMARY for LC/MS-based targeted metabolite profiling for each sample. SP:PROCESSING_STORAGE_CONDITIONS Described in summary SP:EXTRACT_STORAGE -20℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY This reversed phase platform was adapted with minor modifications from a CH:CHROMATOGRAPHY_SUMMARY previously reported Agilent application note (A Comprehensive, Curated, CH:CHROMATOGRAPHY_SUMMARY High-Throughput Method for the Detailed Analysis of the Plasma Lipidome, CH:CHROMATOGRAPHY_SUMMARY https://www.agilent.com/cs/library/applications/an-plasma-lipidomics-6495-lc-ms-ms-5994-3747en-agilent.pdf) CH:CHROMATOGRAPHY_SUMMARY and showed similar lipid retention times for fatty acids and other lipids, as CH:CHROMATOGRAPHY_SUMMARY reported. This platform was comprised of an Agilent Model 1290 Infinity II CH:CHROMATOGRAPHY_SUMMARY liquid chromatography system coupled to an Agilent 6550 iFunnel time-of-flight CH:CHROMATOGRAPHY_SUMMARY MS analyzer. An Agilent ZORBAX Eclipse Plus C18, 100 × 2.1 mm, 1.8 μm reversed CH:CHROMATOGRAPHY_SUMMARY phase column was used for the separation. Mobile phases consisted of (A) 10 mM CH:CHROMATOGRAPHY_SUMMARY ammonium formate with 5 μM Agilent deactivator additive in 5:3:2 CH:CHROMATOGRAPHY_SUMMARY water:acetonitrile:2-propanol and (B) 10 mM ammonium formate in 1:9:90 CH:CHROMATOGRAPHY_SUMMARY water:acetonitrile:2-propanol. Column temperature was set at 55°C and CH:CHROMATOGRAPHY_SUMMARY autosampler temperature was at 20°C. The flow rate was 0.4 mL/min. The CH:CHROMATOGRAPHY_SUMMARY following gradient was applied: 0 min, 15% B; 0-2.5 min, to 50% B; 2.5-2.6 min, CH:CHROMATOGRAPHY_SUMMARY to 57%, 2.6-9 min, to 70% B; 9-9.1 min, to 93% B; 9.1-11.1 min, to 96%; 11.1- CH:CHROMATOGRAPHY_SUMMARY 15min, 100% B; 15-20 min, 15% B. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Agilent Zorbax Eclipse Plus C18 (100 x 2.1mm, 1.8 um) CH:SOLVENT_A 50% water/30% acetonitrile/20% isopropanol;10 mM ammonium formate with 5 µM CH:SOLVENT_A Agilent deactivator additive CH:SOLVENT_B 1% water/9% acetonitrile/90% isopropanol;10 mM ammonium formate CH:FLOW_GRADIENT 0 min, 15% B; 0-2.5 min, to 50% B; 2.5-2.6 min, to 57%, 2.6-9 min, to 70% B; CH:FLOW_GRADIENT 9-9.1 min, to 93% B; 9.1-11.1 min, to 96%; 11.1- 15min, 100% B; 15-20 min, 15% CH:FLOW_GRADIENT B. CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 55 #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 Raw data were analyzed using Mass Hunter Qualitative analysis (10.0), MassHunter MS:MS_COMMENTS Profinder 8.0 and MassProfiler Professional (MPP) 15.1 software (Agilent MS:MS_COMMENTS technologies). Lipid identification was confirmed in the original samples by MS:MS_COMMENTS comparison with the retention times and masses in a lipidomics PCDL of 665 MS:MS_COMMENTS metabolites developed as recommended by the manufacturer (Agilent). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Ion abundance MS_METABOLITE_DATA_START Samples MED1 Condensate Sample 4 MED1 Condensate Sample 5 MED1 Condensate Sample 6 MED1 Input Sample 4 MED1 Input Sample 5 MED1 Input Sample 6 MED1 Aqueous Sample 4 MED1 Aqueous Sample 5 MED1 Aqueous Sample 6 MED1 Condensate Sample 7 MED1 Condensate Sample 8 MED1 Condensate Sample 9 MED1 Input Sample 7 MED1 Input Sample 8 MED1 Input Sample 9 MED1 Aqueous Sample 7 MED1 Aqueous Sample 8 MED1 Aqueous Sample 9 Factors fraction:condensate | Extraction from condensate:No heat step fraction:condensate | Extraction from condensate:No heat step fraction:condensate | Extraction from condensate:No heat step fraction:input | Extraction from condensate:No heat step fraction:input | Extraction from condensate:No heat step fraction:input | Extraction from condensate:No heat step fraction:aqueous | Extraction from condensate:No heat step fraction:aqueous | Extraction from condensate:No heat step fraction:aqueous | Extraction from condensate:No heat step fraction:condensate | Extraction from condensate:standard fraction:condensate | Extraction from condensate:standard fraction:condensate | Extraction from condensate:standard fraction:input | Extraction from condensate:standard fraction:input | Extraction from condensate:standard fraction:input | Extraction from condensate:standard fraction:aqueous | Extraction from condensate:standard fraction:aqueous | Extraction from condensate:standard fraction:aqueous | Extraction from condensate:standard 2-Aminoisobutyric Acid 11473.3134765625 11722.978515625 12314.4375 11371.654296875 11027.3310546875 12138.779296875 11989.19921875 10931.0244140625 11550.4697265625 12207.0078125 13657.9638671875 9374.18359375 11461.5966796875 11340.6083984375 14492.455078125 13437.7900390625 12804.4404296875 13186.6455078125 2-Hydroxybutyric Acid 189708.109375 168164.78125 142062.3125 214193.734375 234293.921875 219740 184365.296875 228913.640625 196605.238037109 170753.963378906 141039.484375 245825.078125 212130.0625 226305.734375 239850.84375 223586.155212402 203564.359375 200681.734375 3-Hydroxybutanoic Acid 73513.1948242188 62156.84375 57571.7421875 76020.3359375 76300.2175292969 83372.5078125 66185.0102539063 74350.16015625 78991.5554199219 70133.3203125 53810.78515625 91688.109375 77490.7954101563 77715.4245605469 88264.546875 75099.4069824219 83599.9428710938 72796.0388183594 3-Hydroxymethylglutaric Acid 36896.17578125 28677.841796875 21537.380859375 30069.904296875 35088.9296875 37209.4375 34705.30078125 42326.20703125 36248.75 26482.75 20826.63671875 39363.25 35538.9296875 46929.27734375 36751.91015625 31455.603515625 33338.734375 38164.2734375 Glycerophosphoinositol 16080.5595703125 14350.81640625 13062.2412109375 18120.380859375 19277.1484375 23875.322265625 16136.5517578125 18230.275390625 20449.177734375 13542.8671875 13098.857421875 23699.314453125 17129.095703125 18617.619140625 21154.71484375 17507.337890625 20005.830078125 19841.830078125 4-Pyridoxic Acid 7732.4267578125 7057.41796875 5203.0302734375 9573.3408203125 11239.9755859375 12294.685546875 8625.66796875 13790.658203125 12060.8857421875 8021.029296875 9023.3662109375 12085.9189453125 10285.9873046875 12730.7939453125 10777.0576171875 12105.767578125 18442.87890625 7886.408203125 5-Oxoproline 20796.046875 9478.001953125 12437.33203125 10610.8701171875 13733.818359375 12011.625 10850.6044921875 12725.490234375 12166.529296875 11572.2568359375 31093.404296875 14472.685546875 12613.94921875 19758.142578125 16707.15234375 24450.4375 15916.3837890625 17076.255859375 Acetoacetic Acid 17251.107421875 13142.0830078125 11182.3515625 15814.029296875 13526.0263671875 17525.888671875 12619.923828125 14223.6943359375 14309.1362304688 18755.0040283203 16444.916015625 20177.103515625 18915.65625 16488.134765625 16419.20703125 16932.9375 18694.03125 14600.68359375 Adenine 7754.099609375 4485.0283203125 4665.2578125 3391.20629882813 2613.5654296875 5557.9599609375 5689.31298828125 4620.5283203125 7043.1796875 7119.27978515625 7772.02490234375 13612.271484375 4540.9248046875 4114.03466796875 4562.64013671875 5495.5205078125 6315.72314453125 6183.4443359375 ADP-Ribose 162340.484375 116647.1171875 127141.8125 266124.15625 305939.9375 302714.747070313 264510.96875 282644.84375 310210.1875 136916.8125 117278.015625 187817.557617188 261096.355957031 344567.75 296587.350585938 316343.01953125 317506.65625 295833.65625 Alanine 404128.3125 333366.75 298026.8125 402478.09375 452877.09375 480660.25 376768.65625 468137.90625 454446.278320313 322866.793945313 304749.924804688 499942.293457031 418377 474548.104492188 487634.960449219 455712.038330078 486822.90625 440996.1875 AMP 290542.78125 207267.734375 208382.1875 270566.25 291307.40625 319997.15625 246753.640625 299525.5625 274279.625 220547.03125 193162.40625 380517.28125 252348.171875 349738.28125 315263.78125 304573.5 314418.5625 238405.34375 FA 20:0 10067.03515625 10703.998046875 12151.3017578125 12845.4326171875 9420.896484375 10391.7353515625 9654.6044921875 10530.7236328125 10697.0166015625 7135.205078125 15236.5888671875 13162.3681640625 7032.80859375 10929.70703125 13671.7607421875 11576.68359375 11715.44140625 FA 20:4 53339.28125 51444.26171875 34139.8828125 2139.87744140625 3080.53881835938 2759.03076171875 2104.90283203125 2479.55346679688 2577.77978515625 32119.830078125 27704.033203125 42668.59375 3246.8173828125 1240.75341796875 3027.0537109375 1751.478515625 1607.95166015625 Ascorbic Acid 9259538.83203125 7783758.33203125 7692547.9375 11479498.328125 12393881.5664063 13034155.2421875 10012332.1132813 11304665.8828125 11911152.65625 5719041.19140625 5497932.6015625 11336755.4882813 10384414.3085938 12883242.359375 14284114.03125 12031028.1679688 12621867.6484375 11180941.9960938 FA 22:0 6258.53955078125 5169.1201171875 4718.43798828125 4008.49462890625 5423.02490234375 4548.5361328125 3274.794921875 5495.5458984375 4693.22412109375 5162.5087890625 8200.294921875 5585.0341796875 1984.16259765625 5033.31982421875 6422.400390625 7175.86865234375 5043.05322265625 Cholesterol Sulfate 271584.3125 360987.375 311763.625 68817.703125 109589.140625 75895.7734375 36301.0546875 79662.4375 185575.796875 297333.875 1694710.625 377048.34375 46341.1171875 56333.87109375 110180.4375 6405964.66601373 43624.03125 24905.3984375 ST 21:3;O5 201368.484375 208297.625 189705.609375 11065.169921875 12619.591796875 11347.76171875 11565.9755859375 9931.986328125 11908.8857421875 160329.265625 119957.4921875 165650.5 11841.1943359375 15659.2080078125 14787.130859375 10835.71875 16251.736328125 9580.5400390625 ST 21:4;O5 3714.4931640625 4891.14697265625 4890.93896484375 2803.0400390625 3799.1201171875 3977.61401367188 1837.88500976563 2339.326171875 3037.35913085938 4913.0146484375 3131.6357421875 5689.216796875 1963.14294433594 2794.345703125 3562.890625 2698.44360351563 3134.6953125 1435.07482910156 Cytidine 2914.48852539063 2305.119140625 2901.1201171875 3658.56713867188 4925.59423828125 2409.09594726563 3157.89013671875 2797.75732421875 2818.9736328125 3668.072265625 3699.0078125 3224.8095703125 4160.42236328125 3429.79565429688 3838.9404296875 4413.0478515625 4171.2333984375 FA 22:5 13217.5205078125 15636.001953125 10203.556640625 11779.080078125 11996.85546875 Erythrose 13840.685546875 14449.3173828125 13221.8403320313 13000.291015625 9343.64892578125 13452.2885742188 6664.03271484375 15075.4306640625 11626.9624023438 18970.2954101563 13484.134765625 16600.05859375 11536.3115234375 16594.91015625 16290.7661132813 13106.142578125 12823.5927734375 13970.759765625 Fructose 6-Phosphate 3010.09008789063 3359.61596679688 2508.88818359375 3391.6943359375 3008.6201171875 2620.00024414063 Glucose 55220.0390625 43792.0163651375 41159.39453125 53622.53515625 58381.35546875 63751.9427344004 45693.2244798776 63339.51953125 56347.3118487112 49679.5937395429 40047.1384386926 63699.275165906 55901.8606906519 62149.151907109 57913.66796875 57460.1817193654 62235.8636893977 56718.3671875 Glucose 6-Phosphate 68571.6328125 51879.48046875 50945.33203125 87382.28125 89111.6953125 90180.515625 61887.3359375 82217.3984375 84051.015625 56146.53125 44959.0703125 102905.3984375 72733.4296875 98117.6875 88089.5703125 82325.65625 76924.0546875 48245.9296875 Glutamic Acid 928666.1875 732835 738022.875 803181.75 1080433.375 1024919 931119.6875 1015089.1875 964760.75 840952.125 638258.0625 1075931.5 823519.875 1121023.75 1016871.6875 1050516.25 995319.8125 766064.5625 Glutamine 74312.125 62318.2421875 61719.8125 76985.53125 87048.2890625 102163.09375 77824.5859375 84331.0546875 85216.8671875 64046.6328125 65020.73046875 97844.3828125 80861.625 113260.734375 91455.453125 88654.3359375 93380.75 79874.578125 Glutathione 7077887 6197729.5 5834245.5 8252380 8712934 9294874 7349661 7974444 8674090 5318896.5 4459560.5 7813606 8095589 8392330 8086687.5 8244498 8091979.5 7509199 GSSG 424984.875 370513.3125 391716.21875 392480.71875 431615.03125 414965.5 307156.375 486078.84375 355059.0625 480226 422165.40625 531257.8125 394555.6875 540601.9375 241288.09375 436588.75 431557.9375 313548.15625 FA 21:0 2003.29211425781 775.592712402344 1975.474609375 1048.38171386719 2244.6884765625 1556.70471191406 1788.08654785156 2352.3232421875 Hypoxanthine 4890.337890625 893.148498535156 3548.224609375 4629.65234375 5468.9677734375 3840.12890625 4966.88427734375 5099.3076171875 4086.9140625 4246.263671875 5944.92919921875 4212.61328125 5080.39599609375 5171.95166015625 4261.30029296875 Inosine 312032.125 232039.578125 231760.265625 280849.40625 363417.625 373845.625 287367.78125 326831.875 313048.96875 256103 220959.203125 397846.78125 284672.6875 369452.59375 381678.1875 323140.65625 371643.53125 273929.6875 Isoleucine 168982.21875 137334.9375 127043.15625 175000.21875 192798 211029.734375 163652.421875 199162.65625 207018.8125 145009.015625 139216.796875 222480.734375 184672.375 211722.484375 215896.8125 216129.8125 206937.203125 192895.15625 Lactic Acid 9038309.015625 8250546.37695313 7899699.86621094 9370750.86816406 9825709.93945313 10070214.7587891 8738631.99023438 9803576.54589844 9967491.25 8481405.96386719 7884201.57714844 10249954.3623047 9293102.671875 10096818.1894531 9743567.3515625 9718561.74023438 9870570.72607422 9347754.64257813 Lactose 3937.68017578125 4810.443359375 3707.0166015625 4309.5068359375 4065.005859375 4691.9794921875 3737.568359375 3735.57666015625 4487.35498046875 3611.16064453125 4030.19604492188 4614.42919921875 4622.9052734375 4205.1650390625 4273.02880859375 4529.24658203125 5016.73779296875 4336.39013671875 FA 24:0 3022.15405273438 4503.34521484375 2628.08178710938 3033.07983398438 2615.4755859375 3525.20239257813 2267.623046875 3116.35205078125 3799.02319335938 3432.16235351563 6425.83251953125 3688.49829101563 2333.73608398438 2246.69775390625 3795.70678710938 7562.3935546875 2669.32397460938 1779.04113769531 FA 18:2 20081.9909267495 21486.923798338 18102.6017287476 9242.1162109375 18098.3080262397 12604.8144418019 8485.43104307207 7579.4679930066 20339.1819216389 10645.1623015016 19615.8038207856 8935.15738990336 14509.2775074196 14418.5772432631 19902.9514325792 18945.4838572812 13389.3036033788 16098.1243213865 LPE 16:0 44566.6015625 53217.93359375 44302.0390625 4590.498046875 4926.021484375 4099.4892578125 4489.1748046875 3799.13232421875 2851.64379882813 37480.6640625 35204.32421875 50003.390625 3434.12866210938 3718.93017578125 4445.00146484375 2628.22827148438 3176.8232421875 2815.52001953125 LPE 16:1 5028.54833984375 5310.177734375 5275.07421875 4566.1533203125 3856.90063476563 5660.29931640625 LPE 18:0 10629.57421875 12361.3154296875 11324.583984375 9145.9990234375 7281.013671875 11403.9189453125 LPE 18:1 22615.095703125 27475.74609375 23181.826171875 2889.111328125 2681.037109375 3126.79931640625 20927.66796875 15341.130859375 28021.8046875 2522.27465820313 LPE 18:2 10265.31640625 9056.146484375 8370.1103515625 9256.291015625 6851.6435546875 11022.3681640625 LPE 20:3 3537.54565429688 3730.01806640625 2308.14501953125 2764.12133789063 2918.10522460938 3199.51611328125 Lysine 112861.8515625 86150.75 89671.75 129761.84375 138381.296875 146184.546875 97424.015625 136818.125 128617.03125 98157.515625 93678.859375 154871.59375 129006.25 151677.828125 140774.75 146664.40625 143354.46875 130860.125 Malic Acid 3587967.75 2980576.75 2886022.75 3919248 4421492.5 4203621 3413038.25 3938534 3909639 3198138 2748728.5 4484758.5 3648985.25 4537313 3919239.25 4114458.75 4226178 3347120.75 Myo-Inositol 616173.006835938 563982.164550781 548649.944335938 607726.821289063 632059.959960938 651398.254882813 576858.46875 642512.305664063 638676.741210938 564880.649902344 519530.958007813 641102.33984375 598875.521484375 627935.42578125 621793.3046875 646662.688476563 634618.834960938 617438.655273438 FA 14:0 23248.5859375 29259.43359375 29554.47265625 25460.4609375 25067.609375 23228.099609375 31104.34375 25473.080078125 21622.92578125 104356.78125 110308.9765625 127768.3046875 43509.578125 34752.27734375 56908.38671875 66394.28125 41974.7890625 33204.59375 Acetylglutamic Acid 1581521.75 1365982.875 1182553.875 1380347 1550441.5 1556725 1229825.5 1419230.5 1453799.125 1250583.25 1038449.9375 2302862 1359034.375 1673288.5 1579559.125 1505118 1580660.375 1257735.375 NADH 78180.234375 99494.7265625 89367.703125 153011.6875 212480.984375 229700.234375 163221.703125 191305.5625 213226.5 88776.6875 80761.953125 241782.671875 175328.359375 234659.53125 235110.765625 239806.625 222285.234375 222494.046875 FA 19:0 1804.56262207031 2373.01000976563 2578.103515625 2990.72045898438 2984.25073242188 2218.65747070313 1599.1201171875 2592.89111328125 2133.2734375 2490.4482421875 3764.32885742188 2581.8837890625 2243.16015625 2233.24267578125 2404.88891601563 3842.86889648438 1428.08642578125 O-Phosphoethanolamine 6396.14111328125 5219.46044921875 4889.73193359375 5810.98388671875 8271.419921875 7452.97265625 4617.2802734375 6567.9365234375 7335.611328125 4356.40576171875 4101.43115234375 10586.67578125 5756.73388671875 7258.861328125 7489.11962890625 6181.08447265625 6614.03759765625 4502.1181640625 FA 18:1 67926.1327239438 70297.1862268795 67175.671875 72542.8259019259 64289.1506457624 63977.4903738839 59237.5362811154 71218.1119777292 74909.3700557785 69772.0848501561 73638.0702776228 62260.6917317708 75369.9746482862 68743.0690233363 72510.8826107831 66920.8828259374 74829.8828125 80390.9925537109 Ophthalmic Acid 37087.76953125 33728.44921875 27625.314453125 43361.8671875 47693.0625 43857.5078125 41680.84375 45203.40234375 45460.03515625 35621.05078125 29718.779296875 51277.82421875 40461.35546875 48216.89453125 46706.91796875 44417 50650.70703125 42891.69921875 Ornithine 7212.17138671875 6150.87353515625 6802.49609375 7008.33740234375 7977.68798828125 8410.0419921875 6336.5390625 9053.49609375 8887.7626953125 6752.78466796875 6993.146484375 8933.9404296875 7540.25927734375 8465.861328125 9354.65234375 7606.3359375 7525.318359375 8113.525390625 Oxoglutaric Acid 14319.1650390625 12918.4814453125 12374.4951171875 15400.2314453125 16799.572265625 14393.814453125 15023.3935546875 15143.419921875 11994.9169921875 13938.515625 14733.5908203125 18974.34375 14561.1025390625 11813.9755859375 17857.814453125 13219.5419921875 13263.3310546875 16856.0625 FA 16:0 724510.75 607603.815307617 871603.257324219 640472.614196777 589129.23046875 610589.1796875 627683.343383789 572648.293701172 785831.5 510052.705688477 969113.438232422 779620.426147461 306381.65625 559238.6875 946126.10144043 550990.166503906 716680.092285156 402921.9375 FA 16:1 89355.6783888623 77471.6595077828 84167.7254335665 95792.632330779 88281.859314304 93437.8828498876 71490.2335322621 93509.0169270833 98357.6427547004 93159.1796875 99472.7445749249 83205.588375297 98882.5008201246 90907.5856660105 97687.409145388 93692.8616094527 94696.9701561824 106315.046875 PE 32:0 3366.62622070313 1122.08898925781 2568.50073242188 1083.59985351563 1004.01977539063 1275.44641113281 1370.41528320313 4515.4267578125 PE 32:1 23643.57421875 14633.298828125 6019.09423828125 12283.4365234375 8809.2080078125 19595.44921875 PE 32:2 2744.81079101563 3218.18530273438 PE 33:1 5983.61181640625 4223.263671875 4246.0869140625 4012.2509765625 5698.0771484375 PE 33:2 6987.88671875 3609.9326171875 2509.50244140625 4176.3759765625 3579.75634765625 6903.95068359375 PE 34:0 5613.23876953125 2980.83154296875 3251.05419921875 2656.6220703125 5009.5078125 PE 34:1 25334.125 12932.0009765625 7341.18603515625 11243.6845703125 8674.447265625 20460.771484375 PE 34:2 20670.751953125 12329.4521484375 7661.59716796875 12947.5126953125 9826.6279296875 18874.203125 PE 34:3 2942.33154296875 3231.908203125 2463.53979492188 3308.44458007813 3767.54467773438 PE 35:1 2680.00756835938 2509.69262695313 PE 35:2 9177.724609375 6922.9951171875 3924.31225585938 6971.904296875 6793.86328125 8766.12890625 PE 36:1 9882.7373046875 7169.10205078125 5091.18798828125 2876.32250976563 2767.84887695313 2350.84887695313 2288.671875 2644.4609375 2749.07250976563 6815.53369140625 5874.197265625 7516.10595703125 2813.001953125 2877.81372070313 2558.3564453125 2860.23217773438 2929.99682617188 2651.19165039063 PE 36:2 53842.390625 34021.15234375 19313.55078125 32559.560546875 30122.302734375 47292.9765625 PE 36:4 18117.9609375 22086.677734375 19239.7109375 3249.61865234375 2595.10034179688 2965.90893554688 2484.01049804688 2348.84765625 2858.53271484375 20424.384765625 14065.8134765625 24547.51171875 2204.40576171875 2822.0556640625 2871.31372070313 2516.36108398438 2459.94311523438 2159.4814453125 PE 36:5 5733.60986328125 6835.13134765625 6082.64501953125 5450.4501953125 4784.763671875 6740.359375 PE 37:4 34043.69140625 41030.359375 37290.59765625 9755.2607421875 8271.3408203125 8108.5205078125 6870.63818359375 7716.8125 5920.14453125 35212.1875 28574.943359375 47806.1171875 6560.12451171875 6576.3515625 8623.2255859375 6503.8564453125 6434.02783203125 6475.74462890625 PE 38:5 8835.58203125 13234.9609375 10969.8056640625 2619.4482421875 2768.43530273438 2169.40185546875 9838.7421875 8991.3857421875 15579.271484375 2230.572265625 2532.01440429688 2319.1689453125 2524.93774414063 2197.87963867188 PE 38:6 44354.44140625 57186.03125 50915.0859375 8444.427734375 6929.0732421875 10275.7607421875 5154.54833984375 5060.3720703125 6263.841796875 47741.6328125 39608.7265625 65717.921875 4643.76220703125 6311.28173828125 6749.99169921875 5084.125 5849.08154296875 5393.33447265625 PE 38:7 3649.9638671875 4837.5986328125 3804.49291992188 4096.44091796875 3033.12817382813 4670.7958984375 PE 40:4 29083.6953125 31627.90234375 30695.763671875 10210.80859375 8272.482421875 7820.05078125 5809.3994140625 7312.70556640625 6813.037109375 28478.939453125 22868.845703125 31863.54296875 5438.40771484375 7430.0322265625 8156.59033203125 5257.90185546875 6434.81103515625 4634.9287109375 PE 40:6 10379.6533203125 10617.0390625 9798.447265625 2042.00012207031 8757.7490234375 6421.80029296875 11989.494140625 2240.70385742188 2581.73559570313 PE 40:7 8317.546875 10177.474609375 7914.01123046875 2394.9716796875 2290.65405273438 7634.91845703125 6174.2900390625 11495.9541015625 PE 42:6 21110.560546875 27469.72265625 23702.216796875 6331.35205078125 5495.3212890625 5721.1708984375 4325.25537109375 5203.41943359375 4188.947265625 23453.298828125 19440.423828125 29254.12109375 3866.66674804688 5026.52001953125 5732.62451171875 3807.03881835938 4695.0703125 3515.90625 Phenylalanine 384955.84375 291929.25 300769.21875 357785.78125 448850.125 433904.34375 355562.5 400667.625 413977.59375 326402.59375 277036.1875 524409.5625 357432.25 427366.75 421408.96875 420996.875 424253.625 346581.0625 PI 32:0 2655.60595703125 2464.5322265625 2342.69311523438 1816.79345703125 1856.37890625 2091.841796875 1467.65783691406 1654.1142578125 2027.60473632813 2346.2236328125 2541.54370117188 3117.9951171875 1357.80859375 1698.97802734375 2432.4130859375 1906.888671875 1813.23413085938 1529.07629394531 PI 32:1 3574.015625 3739.58911132813 3652.068359375 2923.0849609375 2450.44140625 4236.75537109375 PI 34:0 3222.99201083371 13665.1177757415 28584.6107578583 1330.8534632263 684.058231262215 1165.92009658812 1733.51153399655 586.968667602544 829.619623855581 9323.22858886717 4493.24134407042 21900.0571524658 570.45963137816 1651.78147247315 1159.35144511412 709.858460083008 545.579624740601 709.01789431764 PI 34:1 7796.833984375 8311.986328125 6522.07763671875 6412.28125 5125.607421875 8900.2841796875 PI 34:2 10662.3447265625 8454.7177734375 8234.8935546875 2604.05297851563 2582.30712890625 2485.48217773438 2084.69458007813 2230.82763671875 2439.55444335938 8391.9208984375 6020.556640625 9284.02734375 2205.28271484375 2176.853515625 3013.24951171875 2172.1162109375 2530.28979492188 1964.95483398438 Proline 69385.4296875 59016.90625 56935.36328125 81389.2890625 104500.8515625 103774.6328125 73040.8103027344 92956.1796875 92512.09375 67292.0703125 53836.7578125 103919.828125 83703 93178.5119628906 109926.2578125 97801.1484375 92784.7734375 78364.5029296875 PS 32:0 1126.28076171875 2039.22180175781 928.763549804688 845.535217285156 5174.07373046875 3502.38940429688 6031.453125 1276.01782226563 PS 34:0 162691.5625 62652.63671875 68832.5234375 7260.35302734375 8088.20361328125 4985.66455078125 4513.6826171875 3293.7919921875 4185.09326171875 80804.3203125 111198.46875 180490.015625 3756.0185546875 5040.759765625 4116.5 3388.57543945313 4711.884765625 2359.314453125 PS 34:1 3652.0380859375 3278.31762695313 4692.0498046875 1380.08728027344 522.640991210938 428.002319335938 378.964935302734 564.896484375 496.105255126953 3173.7880859375 4227.0361328125 6092.8798828125 699.666687011719 482.836761474609 1483.88061523438 432.113861083984 4409.70361328125 PS 38:3 3483.03295898438 3541.60766601563 3194.56420898438 3337.7314453125 2767.53735351563 3644.21435546875 PS 38:4 11745.91796875 11775.4228515625 9895.267578125 2046.18762207031 2266.16333007813 9473.587890625 6779.57958984375 12204.4326171875 PS 38:5 3131.04370117188 3491.04760742188 3190.87573242188 3151.8740234375 2233.5966796875 3629.7861328125 PS 38:6 7076.65673828125 7488.62451171875 6547.47119140625 5583.10107421875 4752.01416015625 8006.31787109375 PS 40:5 3982.46484375 3772.27026367188 3054.37768554688 2961.29296875 2247.31860351563 4186.59033203125 PS 40:6 11575.8642578125 10726.8134765625 9694.4091796875 9050.728515625 6515.39794921875 12330.203125 PS 40:8 2050.48461914063 2697.24389648438 2814.56811523438 1024.9697265625 985.013244628906 1212.25402832031 963.166687011719 1248.1572265625 1616.55407714844 1771.005859375 2090.5 1234.40051269531 1417.08312988281 723.510803222656 947.1142578125 PS 42:10 1599.80358886719 2786.75634765625 2494.98413085938 787.556945800781 1112.42858886719 1523.81433105469 1696.22717285156 1587.06127929688 1006.33154296875 1749.39135742188 1867.02209472656 2256.4755859375 941.7705078125 963.232666015625 1356.74865722656 1260.22875976563 1363.05822753906 981.086975097656 Pyruvic acid 59149.30078125 53014.9296875 34660.75 56555.4609375 30727.197265625 38697.984375 34986.91015625 43946.015625 42442.671875 94028.421875 70418.8515625 76986.3984375 73741.46875 42190.9296875 38820.015625 57826.68359375 49129.46875 51161.90625 S-Adenosylhomocysteine 3663.89916992188 3631.24487304688 2670.5751953125 3928.3857421875 3755.40209960938 4850.67724609375 3424.15380859375 3931.54663085938 4643.49853515625 3899.42578125 2888.81298828125 4292.1416015625 4297.02392578125 4847.66748046875 4132.984375 3869.07250976563 6006.5400390625 4568.97509765625 S-Lactoylglutathione 8174.94091796875 6632.45703125 5982.31298828125 7074.50341796875 9329.71484375 9191.1416015625 8652.783203125 7922.58740234375 8646.1328125 6022.212890625 4018.68115234375 10588.35546875 8132.54833984375 10196.3798828125 10921.6064453125 8861.0146484375 8493.0419921875 9332.89453125 Sorbitol 17177.208984375 16328.56640625 16146.333984375 22659.669921875 20759.11328125 24069.71484375 17071.671875 22305.552734375 24971.3046875 17390.802734375 18124.3359375 24405.08203125 24069.6875 25096.23046875 22863.015625 22727.638671875 28600.94140625 22758.921875 Stachyose Hydrate 804.311157226563 624.544372558594 829.185302734375 1672.04138183594 879.234619140625 1646.32678222656 FA 18:0 544576.93145752 526232.8125 634082.923828125 514286.77734375 504088.061401367 649385.810241699 520742.408447266 577811.4375 609066.958984375 357364.375 783570.310668945 712961.1875 260958.52355957 581014.885742188 766336.235595703 397057.135986328 550907.58807373 213139.771850586 FA 18:4 1728.14807128906 1699.4453125 1368.92248535156 891.027709960938 811.826171875 1022.03002929688 927.0498046875 1262.06176757813 1323.97485351563 1590.00512695313 1517.3212890625 889.332702636719 1294.20141601563 741.698425292969 1565.76013183594 Succinic Acid 1449613.625 1224310.5 1110915.875 1496287.875 1735721 1816083.875 1394349.125 1648141.375 1628011 1227330.625 1126396.625 1788879.5 1475805.125 1868437.125 1675709.875 1633489.75 1777628.875 1619221.75 Taurine 1053821.24169922 894282.319824219 865408.563964844 1094723.91894531 1245095.69482422 1364787.76757813 1054569.91943359 1335828.125 1303131.11083984 977368.663085938 860337.825195313 1512624.92285156 1211201.93945313 1296325.62011719 1373182.75488281 1375355.625 1251228.12597656 1312144.87890625 Taurodeoxycholic Acid 164735.046875 185053.390625 177444.5 29461.15625 39979.95703125 23976.900390625 29224.0390625 34444.76953125 25682.732421875 154506.546875 89451 138491.71875 31605.681640625 32755.005859375 39137.28125 33837.33203125 20639.99609375 33185.35546875 Taurolithocholic Acid 51654.42578125 74475.90625 66680.1796875 4561.65478515625 7892.0751953125 5304.25048828125 2915.98754882813 5035.45556640625 5368.89453125 65820.0859375 38196.046875 64484.5234375 3800.40795898438 5122.25341796875 6435.7626953125 4200.93603515625 4096.30517578125 1642.76000976563 Thiosulfuric Acid 117502.7265625 216728.21875 78836.1484375 137069.484375 118400.78125 123676.359375 131950.125 108077.0234375 114535.8359375 101479.09375 110581.921875 136477.21875 129404.4296875 142751.984375 126007.3515625 128374.7890625 158640.25 188829.328125 Threonine 189254.8125 152758.90625 161086.359375 199679.953125 217572.296875 221398.390625 181045.828125 211839.125 203736.765625 161012.265625 147836.828125 251788.984375 180409.953125 245649.171875 224655.296875 208849.421875 216575.53125 189677.015625 FA 23:0 1442.64099121094 1518.88940429688 1320.07043457031 1218.93774414063 1744.9140625 957.61962890625 1483.97399902344 1690.75439453125 1264.98132324219 1730.83422851563 3940.05590820313 1398.7041015625 1689.66918945313 1941.61779785156 2377.845703125 3272.724609375 1770.68139648438 1175.52868652344 Tryptophan 38455.20703125 31323.376953125 29672.37109375 31320.876953125 46846.75 40624.6328125 34887.50390625 39119.80859375 38357.0078125 33260.37109375 26186.203125 53317.6328125 33696.1640625 40468.73828125 41213.17578125 38824.24609375 39712.515625 36019.6953125 Tyrosine 208723.171875 166852.6875 150440.78125 202638.0625 237905.5 246031.109375 181439.515625 232142 223539.34375 169694.59375 168944.78125 265436.9375 219577.3125 237155.0625 250809.90625 226019.109375 230914.546875 205886.609375 UDP-Glucose 297879 229491.40625 220279.859375 315297.90625 372548.84375 375178.9375 310706.40625 327050.84375 353233.15625 247620.609375 191301.09375 401552.4375 290889.40625 418710.28125 356172.3125 360882.1875 353065.5 321351.375 UDP-N-Acetylglucosamine 32669.9453125 22339.76953125 19926.404296875 27565.5703125 36666.46875 35713.14453125 28645.322265625 31155.060546875 32346.00390625 21550.921875 18669.529296875 39571.8125 29692.78515625 32673.98046875 34796.37109375 31112.55859375 33653.96484375 28368.408203125 UMP 111656.6015625 79796.1953125 68122.140625 108437.546875 109859.28125 127441.2578125 81622.0234375 115303.8203125 113786.2578125 85438.515625 80439.046875 145481.15625 103169.8671875 134170.03125 118025 105012.515625 129594.8671875 98002.3203125 Uric Acid 486767.21875 365741.875 348421.75 468247.78125 463365.71875 582338.9375 397526.875 489827.65625 531202.3125 389912.0625 643330.6875 575773.375 459699.5 550046.5625 535590 494553.84375 565232.875 482822.625 Uridine 445064.21875 424997.625 349041.375 489027.1875 491997.40625 449875.03125 403511.9375 505966.375 431614.59375 411482.125 342827.34375 494779 506954.466308594 416393.9375 544386.875 526354.75 369600.71875 411435.5 Urocanic Acid 40285.66796875 7283.58203125 14099.203125 9533.4814453125 8802.0283203125 10689.427734375 7427.9365234375 8366.5546875 10155.15625 8633.1787109375 53770.9765625 5879.763671875 7859.43212890625 10539.5390625 9469.63671875 24111.064453125 9755.84765625 8772.0361328125 Valine 232894.4375 201299.4375 180117.890625 238964.25 271281.71875 287958.21875 207985.0625 232502.46875 255845.71875 204129.15625 179689.265625 301510.21875 247647.203125 285613.4375 286900.1875 280356.78125 270480.25 261896.671875 Xanthine 436021.0625 347041.3125 319161.71875 419655.96875 470409.6875 493197.9375 372118.65625 436898.09375 417704.90625 348239.875 332141.1875 507397.8125 389470.25 466649.25 499022.75 461685.875 468445.0625 399841.59375 4-Aminobutyric Acid 259151.21875 212915.125 214744.015625 271850.0625 354643.375 339135.25 278801.40625 308509.28125 318292.21875 235354.328125 188783.90625 362527.90625 275465.03125 334321.21875 337039.15625 335759.03125 304414.3125 285781.84375 DG 32:0 4297.27001953125 4630.40283203125 4477.98974609375 2730.62182617188 3793.73266601563 5036.1279296875 4394.22021484375 5043.90087890625 4078.78686523438 4494.72607421875 6350.90185546875 3908.46240234375 5644.3974609375 3837.45581054688 6426.27392578125 6657.33251953125 6609.29736328125 4079.0068359375 FA 17:1 112256.690431316 97820.6401367188 102465.753485481 111368.799823985 103539.409012371 113028.696629973 85643.13046875 111707.827852867 120396.0859375 105584.706918745 115424.65521388 102992.891325771 114723.67207167 113986.298549768 115285.255040595 113636.273785743 114711.931938399 113367.77928149 FA 18:3 17635.958984375 11276.2998046875 10652.912109375 2262.64501953125 1313.85961914063 1243.6259765625 751.95361328125 1968.478515625 9122.2109375 10029.2939453125 11399.373046875 679.023864746094 1424.29724121094 739.128173828125 875.654479980469 FA 20:1 46119.8582763672 44640.2610948351 44040.4324752404 46572.4464227593 41819.1054792057 44095.811079547 39993.5239895067 31424.1865069982 48115.36922737 44894.6948155863 49401.6427925726 43821.6809945499 49840.8372326483 46043.3046264648 47606.6952703119 46518.3916152685 44591.4113769531 51461.6763916016 FA 20:2 16366.25 8850.67281622442 14610.017829868 14945.1431295973 14151.349609375 15211.7548828125 7115.32832238635 6913.75957284728 14204.3903076321 12800.0514480251 16285.5712890625 8325.72670805715 7267.24284477729 8027.37677034866 8462.93525790531 13690.8955777798 15446.8076171875 17429.04296875 FA 22:4 1971.95751953125 2240.10009765625 1628.35595703125 898.956115722656 978.6513671875 1872.47631835938 FA 26:1;O2 24030.01953125 25892.173828125 22628.6171875 28022.130859375 22770.013671875 22366.61328125 23428.3497314453 28062.646484375 26146.302734375 26921.14453125 28690.5 26982.505859375 31807.541015625 17046.013671875 26091.3552246094 20830.080078125 25573.6484375 21088.8984375 PE 38:4 13064.98046875 17437.34765625 15634.904296875 2895.03564453125 2591.7685546875 3023.44189453125 2101.64038085938 1914.70593261719 13945.7783203125 11731.9599609375 19373.328125 1907.15051269531 2515.36010742188 3084.50219726563 1977.5869140625 PE O-36:5 2659.95190429688 2332.25512695313 2599.13623046875 2898.41748046875 PE O-38:7 2344.9775390625 2368.9111328125 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Measured mass (mean of reversed-phase experiment set 1) Mass accuracy (ppm, mean of reversed-phase experiment set 1) Retention time (mean of reversed-phase experiment set 1) Pubchem ID InChiKeys 2-Aminoisobutyric Acid C4H9NO2 103.0637 3.88 0.6 6119 FUOOLUPWFVMBKG-UHFFFAOYSA-N 2-Hydroxybutyric Acid C4H8O3 104.0476 2.88 0.6 3-Hydroxybutanoic Acid C4H8O3 104.0476 2.88 0.6 441 WHBMMWSBFZVSSR-UHFFFAOYSA-N 3-Hydroxymethylglutaric Acid C6H10O5 162.0533 3.09 0.6 10329583 IEPDKRIDROAXQP-UHFFFAOYSA-N Glycerophosphoinositol C9H19O11P 334.0658 2.1 0.92 4-Pyridoxic Acid C8H9NO4 183.0525 3.82 0.61 6723 HXACOUQIXZGNBF-UHFFFAOYSA-N 5-Oxoproline C5H7NO3 129.0431 3.87 0.59 Acetoacetic Acid C4H6O3 102.032 2.94 0.61 6971017 WDJHALXBUFZDSR-UHFFFAOYSA-M Adenine C5H5N5 135.0549 2.96 0.61 190 GFFGJBXGBJISGV-UHFFFAOYSA-N ADP-Ribose C15H23N5O14P2 559.0714 0.54 0.59 Alanine C3H7NO2 89.0478 1.12 0.6 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N AMP C10H14N5O7P 347.0632 0.29 0.58 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N FA 20:0 C20H40O2 312.3024 1.28 5.48 FA 20:4 C20H32O2 304.24 0.66 3.8 Ascorbic Acid C6H8O6 176.032 0.57 0.82 54670067 CIWBSHSKHKDKBQ-JLAZNSOCSA-N FA 22:0 C22H44O2 340.3333 2.35 6.36 Cholesterol Sulfate C27H46O4S 466.3117 0 4.01 65076 BHYOQNUELFTYRT-DPAQBDIFSA-N ST 21:3;O5 C21H30O5 362.2089 1.1 1.05 ST 21:4;O5 C21H28O5 360.1944 1.94 1.15 Cytidine C9H13N3O5 243.0866 4.53 0.59 6175 UHDGCWIWMRVCDJ-XVFCMESISA-N FA 22:5 C22H34O2 330.2554 1.51 3.94 Erythrose C4H8O4 120.043 5.83 0.6 94176 YTBSYETUWUMLBZ-IUYQGCFVSA-N Fructose 6-Phosphate C6H13O9P 260.0302 1.92 0.59 69507 GSXOAOHZAIYLCY-HSUXUTPPSA-N Glucose C6H12O6 180.064 3.33 0.6 5793 WQZGKKKJIJFFOK-GASJEMHNSA-N Glucose 6-Phosphate C6H13O9P 260.0302 1.92 0.59 5958 NBSCHQHZLSJFNQ-GASJEMHNSA-N Glutamic Acid C5H9NO4 147.0535 2.04 0.59 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N Glutamine C5H10N2O3 146.0695 2.74 0.59 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N Glutathione C10H17N3O6S 307.0838 0 0.59 GSSG C20H32N6O12S2 612.1517 0.49 0.59 11215652 YPZRWBKMTBYPTK-BJDJZHNGSA-N FA 21:0 C21H42O2 326.318 1.53 5.83 Hypoxanthine C5H4N4O 136.0375 7.35 0.92 790 FDGQSTZJBFJUBT-UHFFFAOYSA-N Inosine C10H12N4O5 268.0813 1.87 0.59 6021 UGQMRVRMYYASKQ-KQYNXXCUSA-N Isoleucine C6H13NO2 131.0951 3.81 0.6 791 AGPKZVBTJJNPAG-UHFFFAOYSA-N Lactic Acid C3H6O3 90.0321 4.44 0.59 612 JVTAAEKCZFNVCJ-UHFFFAOYSA-N Lactose C12H22O11 342.1161 0.29 0.61 294 GUBGYTABKSRVRQ-UHFFFAOYSA-N FA 24:0 C24H48O2 368.3649 1.36 7.23 FA 18:2 C18H32O2 280.2396 2.14 3.87 LPE 16:0 C21H44NO7P 453.2869 3.09 2.96 LPE 16:1 C21H42NO7P 451.271 2.44 2.46 LPE 18:0 C23H48NO7P 481.3162 1.25 2.89 LPE 18:1 C23H46NO7P 479.301 0.42 2.38 LPE 18:2 C23H44NO7P 477.2854 0.21 2.64 LPE 20:3 C25H46NO7P 503.3003 1.79 2.89 Lysine C6H14N2O2 146.1054 0.68 0.61 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N Malic Acid C4H6O5 134.0213 1.49 0.86 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N Myo-Inositol C6H12O6 180.064 3.33 0.6 892 CDAISMWEOUEBRE-UHFFFAOYSA-N FA 14:0 C14H28O2 228.2088 0.44 3.49 Acetylglutamic Acid C7H11NO5 189.0638 0.53 0.87 NADH C21H29N7O14P2 665.1241 1.05 0.6 21604869 BOPGDPNILDQYTO-NNYOXOHSSA-L FA 19:0 C19H38O2 298.2863 3.02 4.98 O-Phosphoethanolamine C2H8NO4P 141.0185 4.25 0.66 FA 18:1 C18H34O2 282.2557 0.71 4.29 Ophthalmic Acid C11H19N3O6 289.1271 1.04 0.6 7018721 JCMUOFQHZLPHQP-BQBZGAKWSA-N Ornithine C5H12N2O2 132.0899 0 0.72 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N Oxoglutaric Acid C5H6O5 146.0217 1.37 0.82 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N FA 16:0 C16H32O2 256.2405 1.17 4.16 FA 16:1 C16H30O2 254.2238 3.15 3.72 PE 32:0 C37H74NO8P 691.5143 1.3 7.17 PE 32:1 C37H72NO8P 689.4993 0.44 6.47 PE 32:2 C37H70NO8P 687.4835 0.58 5.84 PE 33:1 C38H74NO8P 703.5128 3.41 7.01 PE 33:2 C38H72NO8P 701.4984 1.71 6.31 PE 34:0 C39H78NO8P 719.5467 0.28 7.38 PE 34:1 C39H76NO8P 717.5301 1.11 7.31 PE 34:2 C39H74NO8P 715.5141 1.54 6.64 PE 34:3 C39H72NO8P 713.4986 1.4 6.16 PE 35:1 C40H78NO8P 731.5464 0.14 7.95 PE 35:2 C40H76NO8P 729.5304 0.69 7.17 PE 36:1 C41H80NO8P 745.5577 6.04 7.46 PE 36:2 C41H78NO8P 743.5454 1.48 7.44 PE 36:4 C41H74NO8P 739.5147 0.68 6.66 PE 36:5 C41H72NO8P 737.4992 0.54 6.1 PE 37:4 C42H76NO8P 753.5298 1.46 7.08 PE 38:5 C43H76NO8P 765.5306 0.39 6.78 PE 38:6 C43H74NO8P 763.5144 1.05 6.47 PE 38:7 C43H72NO8P 761.4992 0.53 5.85 PE 40:4 C45H82NO8P 795.5743 4.4 7.66 PE 40:6 C45H78NO8P 791.5487 2.78 7.34 PE 40:7 C45H76NO8P 789.5324 1.9 6.63 PE 42:6 C47H82NO8P 819.5788 1.22 7.54 Phenylalanine C9H11NO2 165.0794 2.42 0.6 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N PI 32:0 C41H79O13P 810.5258 0 5.62 PI 32:1 C41H77O13P 808.5092 1.24 5.31 PI 34:0 C43H83O13P 838.5531 4.77 6.12 PI 34:1 C43H81O13P 836.5419 0.48 5.95 PI 34:2 C43H79O13P 834.5268 1.2 5.34 Proline C5H9NO2 115.0636 2.61 0.59 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N PS 32:0 C38H74NO10P 735.5094 5.98 5.78 PS 34:0 C43H74NO8P 763.5386 3.01 4.33 PS 34:1 C40H76NO10P 761.5224 2.23 5.88 PS 38:3 C44H80NO10P 813.5486 4.18 6.24 PS 38:4 C44H78NO10P 811.5357 0.74 6.08 PS 38:5 C44H76NO10P 809.5192 1.85 5.59 PS 38:6 C44H74NO10P 807.5053 0.37 5.31 PS 40:5 C46H80NO10P 837.5499 2.51 5.94 PS 40:6 C46H78NO10P 835.5368 0.6 5.93 PS 40:8 C46H74NO10P 831.502 3.61 6.48 PS 42:10 C48H74NO10P 855.504 1.17 6.06 Pyruvic acid C3H4O3 88.0161 1.14 0.9 S-Adenosylhomocysteine C14H20N6O5S 384.1225 2.34 0.59 S-Lactoylglutathione C13H21N3O8S 379.1037 3.17 0.59 119450 VDYDCVUWILIYQF-ALKRTJFJSA-N Sorbitol C6H14O6 182.0785 2.75 0.63 5780 FBPFZTCFMRRESA-JGWLITMVSA-N Stachyose Hydrate C24H42O21 666.2231 1.8 0.62 439531 UQZIYBXSHAGNOE-XNSRJBNMSA-N FA 18:0 C18H36O2 284.2721 2.11 4.77 FA 18:4 C18H28O2 276.2088 0.36 3.08 Succinic Acid C4H6O4 118.0268 1.69 0.81 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N Taurine C2H7NO3S 125.0153 4.8 0.59 1123 XOAAWQZATWQOTB-UHFFFAOYSA-N Taurodeoxycholic Acid C26H45NO6S 499.296 1.6 0.91 Taurolithocholic Acid C26H45NO5S 483.3013 1.03 1.07 439763 QBYUNVOYXHFVKC-GBURMNQMSA-N Thiosulfuric Acid H2O3S2 113.9447 1.76 0.93 Threonine C4H9NO3 119.0586 3.36 0.59 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N FA 23:0 C23H46O2 354.3489 2.54 6.7 Tryptophan C11H12N2O2 204.0905 2.94 0.6 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N Tyrosine C9H11NO3 181.0731 4.42 0.59 6057 OUYCCCASQSFEME-QMMMGPOBSA-N UDP-Glucose C15H24N2O17P2 566.0547 0.53 1.01 53477679 HSCJRCZFDFQWRP-LPTOLDDLSA-N UDP-N-Acetylglucosamine C17H27N3O17P2 607.0809 1.15 1.01 445675 LFTYTUAZOPRMMI-CFRASDGPSA-N UMP C9H13N2O9P 324.0366 2.16 0.59 6030 DJJCXFVJDGTHFX-XVFCMESISA-N Uric Acid C5H4N4O3 168.0287 2.38 0.85 1175 LEHOTFFKMJEONL-UHFFFAOYSA-N Uridine C9H12N2O6 244.0705 4.1 0.59 6029 DRTQHJPVMGBUCF-XVFCMESISA-N Urocanic Acid C6H6N2O2 138.0425 2.9 0.59 736715 LOIYMIARKYCTBW-OWOJBTEDSA-N Valine C5H11NO2 117.0793 2.56 0.6 1182 KZSNJWFQEVHDMF-UHFFFAOYSA-N Xanthine C5H4N4O2 152.0333 0.66 0.79 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N 4-Aminobutyric Acid C4H9NO2 103.0637 3.88 0.6 DG 32:0 C35H68O5 568.5049 3.17 10.73 FA 17:1 C17H32O2 268.2393 3.36 4.16 FA 18:3 C18H30O2 278.2243 1.08 3.46 FA 20:1 C20H38O2 310.2867 1.61 5.1 FA 20:2 C20H36O2 308.2706 2.92 4.55 FA 22:4 C22H36O2 332.2704 3.31 4.35 FA 26:1;O2 C26H50O4 426.3706 0.7 5.92 PE 38:4 C43H78NO8P 767.5455 1.3 7.56 PE O-36:5 C41H74NO7P 723.5185 2.49 7.1 PE O-38:7 C43H74NO7P 747.5158 6.02 5.52 METABOLITES_END #END