#METABOLOMICS WORKBENCH ncstevens_20220825_164029 DATATRACK_ID:3431 STUDY_ID:ST002438 ANALYSIS_ID:AN003974 PROJECT_ID:PR001570 VERSION 1 CREATED_ON January 12, 2023, 3:00 pm #PROJECT PR:PROJECT_TITLE Ozone alters glycosphingolipid metabolism and exacerbates characteristics of PR:PROJECT_TITLE asthma in mice PR:PROJECT_SUMMARY Asthma is a common chronic respiratory disease exacerbated by multiple PR:PROJECT_SUMMARY environmental factors, including exposure to air pollutants such as ozone. Acute PR:PROJECT_SUMMARY ozone exposure has previously been implicated in airway inflammation, airway PR:PROJECT_SUMMARY hyperreactivity, and other characteristics of asthma. Altered sphingolipid PR:PROJECT_SUMMARY metabolism following ozone exposure may contribute to the molecular mechanisms PR:PROJECT_SUMMARY underlying these previously reported effects. This study aimed to identify PR:PROJECT_SUMMARY changes in metabolomic profiles and characteristics of asthma in PR:PROJECT_SUMMARY allergen-sensitized mice following ozone exposure to provide insights regarding PR:PROJECT_SUMMARY mechanisms of ozone-induced exacerbations in asthma. Adult male and female PR:PROJECT_SUMMARY BALB/c mice were sensitized intranasally to house dust mite allergen (HDM) on PR:PROJECT_SUMMARY days 1, 3, and 5 followed by HDM challenge on days 12-14. Mice were subsequently PR:PROJECT_SUMMARY exposed to ozone following each HDM challenge for 6 hr/day. Bronchoalveolar PR:PROJECT_SUMMARY lavage, plasma, whole lung lobes, and microdissected lung airways were collected PR:PROJECT_SUMMARY from 8 female and 8 male mice for metabolomics analysis. 6 female and 6 male PR:PROJECT_SUMMARY mice underwent methacholine challenge using a forced oscillation technique to PR:PROJECT_SUMMARY assess pulmonary function. HDM-sensitized male mice exposed to ozone displayed PR:PROJECT_SUMMARY synergistically increased airway hyperreactivity as well as increased airway PR:PROJECT_SUMMARY inflammation and eosinophilia relative to control mice. Effects in male mice PR:PROJECT_SUMMARY were significantly more severe than the effects observed in females. Both PR:PROJECT_SUMMARY HDM-sensitized male and female mice exposed to ozone displayed significant PR:PROJECT_SUMMARY decreases in multiple classes of sphingolipids in microdissected airways. PR:PROJECT_SUMMARY However, glycosphingolipids were significantly increased in females and to a PR:PROJECT_SUMMARY lesser extent in males. These results potentially implicate glycosphingolipids PR:PROJECT_SUMMARY in protecting against severe outcomes of ozone exposure that coincide with PR:PROJECT_SUMMARY exacerbation of allergic asthma. PR:INSTITUTE University of California Davis PR:LAST_NAME Stevens PR:FIRST_NAME Nathanial PR:ADDRESS 451 Health Sciences Drive, Davis, CA, 95616, USA PR:EMAIL ncstevens@ucdavis.edu PR:PHONE 8282844315 PR:FUNDING_SOURCE R21 ES030276, T32 ES007059, T32 HL007013, NIH U19 AG023122 #STUDY ST:STUDY_TITLE Ozone alters glycosphingolipid metabolism and exacerbates characteristics of ST:STUDY_TITLE asthma in mice ST:STUDY_SUMMARY Asthma is a common chronic respiratory disease exacerbated by multiple ST:STUDY_SUMMARY environmental factors, including exposure to air pollutants such as ozone. Acute ST:STUDY_SUMMARY ozone exposure has previously been implicated in airway inflammation, airway ST:STUDY_SUMMARY hyperreactivity, and other characteristics of asthma. Altered sphingolipid ST:STUDY_SUMMARY metabolism following ozone exposure may contribute to the molecular mechanisms ST:STUDY_SUMMARY underlying these previously reported effects. This study aimed to identify ST:STUDY_SUMMARY changes in metabolomic profiles and characteristics of asthma in ST:STUDY_SUMMARY allergen-sensitized mice following ozone exposure to provide insights regarding ST:STUDY_SUMMARY mechanisms of ozone-induced exacerbations in asthma. Adult male and female ST:STUDY_SUMMARY BALB/c mice were sensitized intranasally to house dust mite allergen (HDM) on ST:STUDY_SUMMARY days 1, 3, and 5 followed by HDM challenge on days 12-14. Mice were subsequently ST:STUDY_SUMMARY exposed to ozone following each HDM challenge for 6 hr/day. Bronchoalveolar ST:STUDY_SUMMARY lavage, plasma, whole lung lobes, and microdissected lung airways were collected ST:STUDY_SUMMARY from 8 female and 8 male mice for metabolomics analysis. 6 female and 6 male ST:STUDY_SUMMARY mice underwent methacholine challenge using a forced oscillation technique to ST:STUDY_SUMMARY assess pulmonary function. HDM-sensitized male mice exposed to ozone displayed ST:STUDY_SUMMARY synergistically increased airway hyperreactivity as well as increased airway ST:STUDY_SUMMARY inflammation and eosinophilia relative to control mice. Effects in male mice ST:STUDY_SUMMARY were significantly more severe than the effects observed in females. Both ST:STUDY_SUMMARY HDM-sensitized male and female mice exposed to ozone displayed significant ST:STUDY_SUMMARY decreases in multiple classes of sphingolipids in microdissected airways. ST:STUDY_SUMMARY However, glycosphingolipids were significantly increased in females and to a ST:STUDY_SUMMARY lesser extent in males. These results potentially implicate glycosphingolipids ST:STUDY_SUMMARY in protecting against severe outcomes of ozone exposure that coincide with ST:STUDY_SUMMARY exacerbation of allergic asthma. ST:INSTITUTE University of California, Davis ST:LAST_NAME Stevens ST:FIRST_NAME Nathanial ST:ADDRESS 451 Health Sciences Drive ST:EMAIL ncstevens@ucdavis.edu ST:PHONE 8282844315 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN BALB/c SU:AGE_OR_AGE_RANGE 8-10 wks. SU:GENDER Male and female SU:ANIMAL_ANIMAL_SUPPLIER Envigo SU:ANIMAL_LIGHT_CYCLE 12/12 light/dark #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 - mx626289_OzAW_1 Factor:SFA_M RAW_FILE_NAME=mx626289_OzAW_1.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_10 Factor:SFA_F RAW_FILE_NAME=mx626289_OzAW_10.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_11 Factor:SFA_F RAW_FILE_NAME=mx626289_OzAW_11.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_12 Factor:SFA_F RAW_FILE_NAME=mx626289_OzAW_12.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_13 Factor:SFA_F RAW_FILE_NAME=mx626289_OzAW_13.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_14 Factor:SFA_F RAW_FILE_NAME=mx626289_OzAW_14.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_15 Factor:SFA_F RAW_FILE_NAME=mx626289_OzAW_15.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_16 Factor:SFA_F RAW_FILE_NAME=mx626289_OzAW_16.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_17 Factor:SO3_M RAW_FILE_NAME=mx626289_OzAW_17.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_18 Factor:SO3_M RAW_FILE_NAME=mx626289_OzAW_18.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_19 Factor:SO3_M RAW_FILE_NAME=mx626289_OzAW_19.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_2 Factor:SFA_M RAW_FILE_NAME=mx626289_OzAW_2.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_20 Factor:SO3_M RAW_FILE_NAME=mx626289_OzAW_20.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_21 Factor:SO3_M RAW_FILE_NAME=mx626289_OzAW_21.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_22 Factor:SO3_M RAW_FILE_NAME=mx626289_OzAW_22.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_23 Factor:SO3_M RAW_FILE_NAME=mx626289_OzAW_23.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_24 Factor:SO3_M RAW_FILE_NAME=mx626289_OzAW_24.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_25 Factor:SO3_F RAW_FILE_NAME=mx626289_OzAW_25.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_26 Factor:SO3_F RAW_FILE_NAME=mx626289_OzAW_26.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_27 Factor:SO3_F RAW_FILE_NAME=mx626289_OzAW_27.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_28 Factor:SO3_F RAW_FILE_NAME=mx626289_OzAW_28.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_29 Factor:SO3_F RAW_FILE_NAME=mx626289_OzAW_29.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_3 Factor:SFA_M RAW_FILE_NAME=mx626289_OzAW_3.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_30 Factor:SO3_F RAW_FILE_NAME=mx626289_OzAW_30.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_31 Factor:SO3_F RAW_FILE_NAME=mx626289_OzAW_31.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_32 Factor:SO3_F RAW_FILE_NAME=mx626289_OzAW_32.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_4 Factor:SFA_M RAW_FILE_NAME=mx626289_OzAW_4.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_5 Factor:SFA_M RAW_FILE_NAME=mx626289_OzAW_5.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_6 Factor:SFA_M RAW_FILE_NAME=mx626289_OzAW_6.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_65 Factor:HFA_M RAW_FILE_NAME=mx626289_OzAW_65.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_66 Factor:HFA_M RAW_FILE_NAME=mx626289_OzAW_66.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_67 Factor:HFA_M RAW_FILE_NAME=mx626289_OzAW_67.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_68 Factor:HFA_M RAW_FILE_NAME=mx626289_OzAW_68.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_69 Factor:HFA_M RAW_FILE_NAME=mx626289_OzAW_69.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_7 Factor:SFA_M RAW_FILE_NAME=mx626289_OzAW_7.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_70 Factor:HFA_M RAW_FILE_NAME=mx626289_OzAW_70.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_71 Factor:HFA_M RAW_FILE_NAME=mx626289_OzAW_71.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_72 Factor:HFA_M RAW_FILE_NAME=mx626289_OzAW_72.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_73 Factor:HFA_F RAW_FILE_NAME=mx626289_OzAW_73.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_74 Factor:HFA_F RAW_FILE_NAME=mx626289_OzAW_74.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_75 Factor:HFA_F RAW_FILE_NAME=mx626289_OzAW_75.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_76 Factor:HFA_F RAW_FILE_NAME=mx626289_OzAW_76.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_77 Factor:HFA_F RAW_FILE_NAME=mx626289_OzAW_77.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_78 Factor:HFA_F RAW_FILE_NAME=mx626289_OzAW_78.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_79 Factor:HFA_F RAW_FILE_NAME=mx626289_OzAW_79.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_8 Factor:SFA_M RAW_FILE_NAME=mx626289_OzAW_8.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_80 Factor:HFA_F RAW_FILE_NAME=mx626289_OzAW_80.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_81 Factor:HO3_M RAW_FILE_NAME=mx626289_OzAW_81.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_82 Factor:HO3_M RAW_FILE_NAME=mx626289_OzAW_82.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_83 Factor:HO3_M RAW_FILE_NAME=mx626289_OzAW_83.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_84 Factor:HO3_M RAW_FILE_NAME=mx626289_OzAW_84.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_85 Factor:HO3_M RAW_FILE_NAME=mx626289_OzAW_85.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_86 Factor:HO3_M RAW_FILE_NAME=mx626289_OzAW_86.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_87 Factor:HO3_M RAW_FILE_NAME=mx626289_OzAW_87.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_88 Factor:HO3_M RAW_FILE_NAME=mx626289_OzAW_88.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_89 Factor:HO3_F RAW_FILE_NAME=mx626289_OzAW_89.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_9 Factor:SFA_F RAW_FILE_NAME=mx626289_OzAW_9.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_90 Factor:HO3_F RAW_FILE_NAME=mx626289_OzAW_90.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_91 Factor:HO3_F RAW_FILE_NAME=mx626289_OzAW_91.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_92 Factor:HO3_F RAW_FILE_NAME=mx626289_OzAW_92.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_93 Factor:HO3_F RAW_FILE_NAME=mx626289_OzAW_93.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_94 Factor:HO3_F RAW_FILE_NAME=mx626289_OzAW_94.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_95 Factor:HO3_F RAW_FILE_NAME=mx626289_OzAW_95.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_96 Factor:HO3_F RAW_FILE_NAME=mx626289_OzAW_96.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_BR1 Factor:BR RAW_FILE_NAME=mx626289_OzAW_BR1.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_BR2 Factor:BR RAW_FILE_NAME=mx626289_OzAW_BR2.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_BR3 Factor:BR RAW_FILE_NAME=mx626289_OzAW_BR3.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_BR4 Factor:BR RAW_FILE_NAME=mx626289_OzAW_BR4.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_BR5 Factor:BR RAW_FILE_NAME=mx626289_OzAW_BR5.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_BR6 Factor:BR RAW_FILE_NAME=mx626289_OzAW_BR6.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_BR7 Factor:BR RAW_FILE_NAME=mx626289_OzAW_BR7.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_MB01 Factor:MB RAW_FILE_NAME=mx626289_OzAW_MB01.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_MB02 Factor:MB RAW_FILE_NAME=mx626289_OzAW_MB02.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_MB03 Factor:MB RAW_FILE_NAME=mx626289_OzAW_MB03.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_MB04 Factor:MB RAW_FILE_NAME=mx626289_OzAW_MB04.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_MB05 Factor:MB RAW_FILE_NAME=mx626289_OzAW_MB05.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_MB06 Factor:MB RAW_FILE_NAME=mx626289_OzAW_MB06.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_MB07 Factor:MB RAW_FILE_NAME=mx626289_OzAW_MB07.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_P1 Factor:P RAW_FILE_NAME=mx626289_OzAW_P1.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_P2 Factor:P RAW_FILE_NAME=mx626289_OzAW_P2.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_P3 Factor:P RAW_FILE_NAME=mx626289_OzAW_P3.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_P4 Factor:P RAW_FILE_NAME=mx626289_OzAW_P4.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_P5 Factor:P RAW_FILE_NAME=mx626289_OzAW_P5.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_P6 Factor:P RAW_FILE_NAME=mx626289_OzAW_P6.raw SUBJECT_SAMPLE_FACTORS - mx626289_OzAW_P7 Factor:P RAW_FILE_NAME=mx626289_OzAW_P7.raw #COLLECTION CO:COLLECTION_SUMMARY Right lung lobes were microdissected following a previous protocol (Plopper et CO:COLLECTION_SUMMARY al. 1991; Stevens et al. 2021). Briefly, 3 right lobes from each mouse collected CO:COLLECTION_SUMMARY during necropsy were blunt dissected on ice by removal of the surrounding lung CO:COLLECTION_SUMMARY parenchyma from the airways. The dissected lung airways were promptly CO:COLLECTION_SUMMARY transferred and stored at -80 degrees C until preparation for metabolomics CO:COLLECTION_SUMMARY analysis. CO:SAMPLE_TYPE Lung airways #TREATMENT TR:TREATMENT_SUMMARY Mice underwent intranasal instillation with either house-dust mite dissolved in TR:TREATMENT_SUMMARY PBS or vehicle on days 1,3, and 5. Mice were challenged with HDM or vehicle on TR:TREATMENT_SUMMARY days 12-14 and subsequently exposed to either filtered air or ozone (0.5ppm, TR:TREATMENT_SUMMARY 6hr./day) after each challenge. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction of Mammalian Tissue Samples: Liver 1. References: Fiehn O, Kind T SP:SAMPLEPREP_SUMMARY (2006) Metabolite profiling in blood plasma. In: Metabolomics: Methods and SP:SAMPLEPREP_SUMMARY Protocols. Weckwerth W (ed.), Humana Press, Totowa NJ (in press) 2.Starting SP:SAMPLEPREP_SUMMARY material: Liver sample: weigh 4mg per sample into 2mL Eppendorf tubes. 3. SP:SAMPLEPREP_SUMMARY Equipment: Centrifuge (Eppendorf 5415 D) Calibrated pipettes 1-200μl and SP:SAMPLEPREP_SUMMARY 100-1000μl Eppendorf tubes 2mL, clear (Cat. No. 022363204) Centrifuge tubes SP:SAMPLEPREP_SUMMARY 50mL, polypropylene Eppendorff Tabletop Centrifuge (Proteomics core Lab.) SP:SAMPLEPREP_SUMMARY ThermoElectron Neslab RTE 740 cooling bath at –20°C MiniVortexer (VWR) SP:SAMPLEPREP_SUMMARY Orbital Mixing Chilling/Heating Plate (Torrey Pines Scientific Instruments) SP:SAMPLEPREP_SUMMARY Speed vacuum concentration system (Labconco Centrivap cold trap) Turex mini SP:SAMPLEPREP_SUMMARY homogenizer 4. Chemicals Acetonitrile, LCMS grade (JT Baker; Cat. No.9829-02) SP:SAMPLEPREP_SUMMARY Isopropanol, HPLC grade (JT Baker; Cat. No. 9095-02) Methanol Acetone Crushed SP:SAMPLEPREP_SUMMARY ice 18 MΩ pure water (Millipore) Nitrogen line with pipette tip pH paper 5-10 SP:SAMPLEPREP_SUMMARY (EMD Chem. Inc.) 5. Procedure Preparation of extraction mix and material before SP:SAMPLEPREP_SUMMARY experiment: Switch on bath to pre-cool at –20°C (±2°C validity temperature SP:SAMPLEPREP_SUMMARY range) Check pH of acetonitrile and isopropanol (pH7) using wetted pH paper Make SP:SAMPLEPREP_SUMMARY the extraction solution by mixing acetonitrile, isopropanol and water in SP:SAMPLEPREP_SUMMARY proportions 3 : 3 : 2 De-gas the extraction solution for 5 min with nitrogen. SP:SAMPLEPREP_SUMMARY Make sure that the nitrogen line was flushed out of air before using it for SP:SAMPLEPREP_SUMMARY degassing the extraction solvent solution Sample Preparation Weigh 4mg tissue SP:SAMPLEPREP_SUMMARY sample in to a 2mL Eppendorf tube. Add 1mL extraction solvent to the tissue SP:SAMPLEPREP_SUMMARY sample and homogenize for 45 seconds ensuring that sample resembles a powder. In SP:SAMPLEPREP_SUMMARY between samples, clean the homogenizer in solutions of methanol, acetone, water, SP:SAMPLEPREP_SUMMARY and the extraction solvent in the order listed. Vortex samples for 10 seconds, SP:SAMPLEPREP_SUMMARY then 5 minutes on 4°C shaker. Centrifuge the samples for 2 minutes at 14,000 SP:SAMPLEPREP_SUMMARY rcf. Aliquot 500µL supernatant for analysis, and 500µL for a backup. Store SP:SAMPLEPREP_SUMMARY backup aliquots in the -20°C freezer. Evaporate one 500µl analysis aliquot in SP:SAMPLEPREP_SUMMARY the Labconco Centrivap cold trap concentrator to complete dryness (typically SP:SAMPLEPREP_SUMMARY overnight). The dried aliquot is then re-suspended with 500μl 50% acetonitrile SP:SAMPLEPREP_SUMMARY (degassed as given) Centrifuge for 2 minutes at 14,000 rcf using the centrifuge SP:SAMPLEPREP_SUMMARY Eppendorf 5415. Remove supernatant to a new Eppendorf tube. Evaporate the SP:SAMPLEPREP_SUMMARY supernatant to dryness in the the Labconco Centrivap cold trap concentrator. SP:SAMPLEPREP_SUMMARY Submit to derivatization. The residue should contain membrane lipids because SP:SAMPLEPREP_SUMMARY these are supposedly not soluble enough to be found in the 50% acetonitrile SP:SAMPLEPREP_SUMMARY solution. Therefore, this ‘membrane residue’ is now taken for membrane SP:SAMPLEPREP_SUMMARY lipidomic fingerprinting using the nanomate LTQ ion trap mass spectrometer. SP:SAMPLEPREP_SUMMARY Likely, a good solvent to redissolve the membrane lipids is e.g. 75% isopropanol SP:SAMPLEPREP_SUMMARY (degassed as given above). If the ‘analysis’ aliquot is to be used for semi SP:SAMPLEPREP_SUMMARY lipophilic compounds such as tyrosine pathway intermediates (incl. dopamine, SP:SAMPLEPREP_SUMMARY serotonine etc, i.e. polar aromatic compounds), then these are supposedly to be SP:SAMPLEPREP_SUMMARY found together with the ‘GCTOF’ aliquot. We can assume that this mixture is SP:SAMPLEPREP_SUMMARY still too complex for Agilent chipLCMS. Therefore, in order to develop and SP:SAMPLEPREP_SUMMARY validate target analysis for such aromatic compounds, we should use some sort of SP:SAMPLEPREP_SUMMARY Solid Phase purification. We re-suspend the dried ‘GCTOF’ aliquot in 300 l SP:SAMPLEPREP_SUMMARY water (degassed as before) to take out sugars, aliphatic amino acids, hydroxyl SP:SAMPLEPREP_SUMMARY acids and similar logP compounds. The residue should contain our target SP:SAMPLEPREP_SUMMARY aromatics .We could also try to adjust pH by using low concentration acetate or SP:SAMPLEPREP_SUMMARY phosphate buffer. The residue could then be taken up in 50% acetonitrile and SP:SAMPLEPREP_SUMMARY used for GCTOF and Agilent chipMS experiments. The other aliquot should be SP:SAMPLEPREP_SUMMARY checked how much of our target compounds would actually be found in the SP:SAMPLEPREP_SUMMARY ‘sugar’ fraction. 6. Problems To prevent contamination disposable material SP:SAMPLEPREP_SUMMARY is used. Control pH from extraction mix. 7. Quality assurance For each sequence SP:SAMPLEPREP_SUMMARY of sample extractions, perform one blank negative control extraction by applying SP:SAMPLEPREP_SUMMARY the total procedure (i.e. all materials and plastic ware) without biological SP:SAMPLEPREP_SUMMARY sample. 8. Disposal of waste Collect all chemicals in appropriate bottles and SP:SAMPLEPREP_SUMMARY follow the disposal rules. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 6490 CH:COLUMN_NAME Agilent HP5-MS (30m x 0.25mm, 0.25 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The ion source conditions were set as follows: spray voltage, -3.0 kV; sheath MS:MS_COMMENTS gas flow rate, 60 arbitrary units; aux gas flow rate, 25 arbitrary units; sweep MS:MS_COMMENTS gas flow rate, 2 arbitrary units; capillary temp, 300 °C; S-lens RF level, 50; MS:MS_COMMENTS Aux gas heater temp, 370 °C. The following acquisition parameters were used for MS:MS_COMMENTS MS1 analysis: resolution, 60000, AGC target, 1e6; Maximum IT, 100 ms; scan range MS:MS_COMMENTS 60-900 m/z; spectrum data type, centroid. Data dependent MS/MS parameters: MS:MS_COMMENTS resolution, 15000; AGC target, 1e5; maximum IT, 50 ms; loop count, 4; TopN, 4; MS:MS_COMMENTS isolation window, 1.0 m/z; fixed first mass, 70.0 m/z; (N)CE/ stepped nce, 20, MS:MS_COMMENTS 30, 40; spectrum data type, centroid; minimum AGC target, 8e3; intensity MS:MS_COMMENTS threshold, 1.6e5; exclude isotopes, on; dynamic exclusion, 3.0 s. To increase MS:MS_COMMENTS the total number of MS/MS spectra, five runs with iterative MS/MS exclusions MS:MS_COMMENTS were performed using the R package “IE-Omics”18 for both positive and MS:MS_COMMENTS negative electrospray conditions. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative abundance MS_METABOLITE_DATA_START Samples mx626289_OzAW_1 mx626289_OzAW_10 mx626289_OzAW_11 mx626289_OzAW_12 mx626289_OzAW_13 mx626289_OzAW_14 mx626289_OzAW_15 mx626289_OzAW_16 mx626289_OzAW_17 mx626289_OzAW_18 mx626289_OzAW_19 mx626289_OzAW_2 mx626289_OzAW_20 mx626289_OzAW_21 mx626289_OzAW_22 mx626289_OzAW_23 mx626289_OzAW_24 mx626289_OzAW_25 mx626289_OzAW_26 mx626289_OzAW_27 mx626289_OzAW_28 mx626289_OzAW_29 mx626289_OzAW_3 mx626289_OzAW_30 mx626289_OzAW_31 mx626289_OzAW_32 mx626289_OzAW_4 mx626289_OzAW_5 mx626289_OzAW_6 mx626289_OzAW_65 mx626289_OzAW_66 mx626289_OzAW_67 mx626289_OzAW_68 mx626289_OzAW_69 mx626289_OzAW_7 mx626289_OzAW_70 mx626289_OzAW_71 mx626289_OzAW_72 mx626289_OzAW_73 mx626289_OzAW_74 mx626289_OzAW_75 mx626289_OzAW_76 mx626289_OzAW_77 mx626289_OzAW_78 mx626289_OzAW_79 mx626289_OzAW_8 mx626289_OzAW_80 mx626289_OzAW_81 mx626289_OzAW_82 mx626289_OzAW_83 mx626289_OzAW_84 mx626289_OzAW_85 mx626289_OzAW_86 mx626289_OzAW_87 mx626289_OzAW_88 mx626289_OzAW_89 mx626289_OzAW_9 mx626289_OzAW_90 mx626289_OzAW_91 mx626289_OzAW_92 mx626289_OzAW_93 mx626289_OzAW_94 mx626289_OzAW_95 mx626289_OzAW_96 mx626289_OzAW_BR1 mx626289_OzAW_BR2 mx626289_OzAW_BR3 mx626289_OzAW_BR4 mx626289_OzAW_BR5 mx626289_OzAW_BR6 mx626289_OzAW_BR7 mx626289_OzAW_MB01 mx626289_OzAW_MB02 mx626289_OzAW_MB03 mx626289_OzAW_MB04 mx626289_OzAW_MB05 mx626289_OzAW_MB06 mx626289_OzAW_MB07 mx626289_OzAW_P1 mx626289_OzAW_P2 mx626289_OzAW_P3 mx626289_OzAW_P4 mx626289_OzAW_P5 mx626289_OzAW_P6 mx626289_OzAW_P7 Factors Factor:SFA_M Factor:SFA_F Factor:SFA_F Factor:SFA_F Factor:SFA_F Factor:SFA_F Factor:SFA_F Factor:SFA_F Factor:SO3_M Factor:SO3_M Factor:SO3_M Factor:SFA_M Factor:SO3_M Factor:SO3_M Factor:SO3_M Factor:SO3_M Factor:SO3_M Factor:SO3_F Factor:SO3_F Factor:SO3_F Factor:SO3_F Factor:SO3_F Factor:SFA_M Factor:SO3_F Factor:SO3_F Factor:SO3_F Factor:SFA_M Factor:SFA_M Factor:SFA_M Factor:HFA_M Factor:HFA_M Factor:HFA_M Factor:HFA_M Factor:HFA_M Factor:SFA_M Factor:HFA_M Factor:HFA_M Factor:HFA_M Factor:HFA_F Factor:HFA_F Factor:HFA_F Factor:HFA_F Factor:HFA_F Factor:HFA_F Factor:HFA_F Factor:SFA_M Factor:HFA_F Factor:HO3_M Factor:HO3_M Factor:HO3_M Factor:HO3_M Factor:HO3_M Factor:HO3_M Factor:HO3_M Factor:HO3_M Factor:HO3_F Factor:SFA_F Factor:HO3_F Factor:HO3_F Factor:HO3_F Factor:HO3_F Factor:HO3_F Factor:HO3_F Factor:HO3_F Factor:BR Factor:BR Factor:BR Factor:BR Factor:BR Factor:BR Factor:BR Factor:MB Factor:MB Factor:MB Factor:MB Factor:MB Factor:MB Factor:MB Factor:P Factor:P Factor:P Factor:P Factor:P Factor:P Factor:P (2R)-3-Hydroxyisovaleroylcarnitine 65705.57535 209415.1214 217627.2302 344275.617 148329.1652 164717.9305 181676.4565 163208.8384 277679.3494 174476.9115 214689.4846 54904.52347 153949.5969 265986.833 359469.7722 220744.1757 224543.8224 123936.009 67516.38886 55680.61873 71872.66307 106400.3649 130606.4818 80700.15126 116221.8778 65183.9309 114510.5234 19536.06315 239842.1741 261348.4502 368560.6027 369391.6558 309182.3079 356367.7044 150949.8161 280185.3305 78176.98864 314627.8977 216672.612 268151.4639 251081.6323 232955.0204 131071.5174 165495.6663 165451.1494 108693.3252 154293.7614 125970.0494 145546.5989 153166.7623 119729.1551 114981.7675 105702.2499 190397.9411 136098.8763 159170.0039 205502.4497 31593.69772 196758.9237 168559.4606 9619.08707 85118.51623 106726.4565 91043.79485 63384.72618 55807.41464 62719.1495 59616.50267 49174.59779 56676.38621 8296.31756 2401746.544 0 2378.336241 0 3268.746956 3099.996348 176364.3151 171749.1086 157622.8577 151950.8898 149601.1967 146862.7529 170523.1335 38048.31841 (3-Carboxypropyl)trimethylammonium cation 316653.8172 876985.4084 528474.3834 1839198.024 762224.2925 891591.5874 984167.7724 827058.6411 1602486.366 1248457.5 1135992.343 654316.526 599553.0784 1436487.986 1935396.681 1507471.389 1220312.082 710110.8906 626796.002 403379.9451 665974.4075 748274.9603 655301.4627 521089.8898 707080.2197 422626.1414 611770.4748 11212.51462 831356.3482 1968085.195 2539876.926 3090346.032 2397906.793 2437451.907 759895.1469 2888011.07 12331.93137 2961641.745 1983535.114 2836890.903 2939416.794 2858050.433 1276482.206 1299003.764 1810653.604 585847.7622 944171.8816 788592.5493 948280.98 1194544.339 1021925.913 768687.2112 847801.3419 1402137.734 995127.7704 974107.9417 1317174.512 10304.39662 1092188.944 1210379.924 34124.08571 604745.9079 756598.3755 617804.7076 1465220.747 1631764.411 1420031.755 1620612.007 1408604.022 1361805.263 12181.00392 49890.83408 5231.651484 13426.62819 2677.475456 8933.235363 8149.123155 4202099.737 1141511.001 1212791.268 1122024.877 1133380.384 1208907.022 1254429.315 6586.552524 (R)-Butyrylcarnitine 91543.89195 192268.267 270156.182 256808.3205 181968.2481 193751.5125 173306.6499 127823.291 305205.5631 176014.055 143507.1991 119946.7434 73965.98683 207434.438 386457.2041 314210.1576 242929.5216 86042.75425 39043.14291 46090.95978 58249.63435 185175.7115 174644.1832 127609.2464 227055.7121 99260.16293 172435.9053 1592993.873 214906.6997 360787.5911 368966.2813 442564.8641 529495.5953 453682.0444 287575.6386 546629.8376 4167770.477 518801.5681 291547.6646 778154.9097 505969.2951 465083.9858 176721.8164 149023.4282 169386.0551 116228.384 126700.2387 102424.2849 177651.8213 164468.9419 88829.74618 61074.5672 138676.7609 331460.4162 198038.2198 236152.2717 245602.5435 2343364.45 432561.5851 341623.4149 483129.4731 65146.66428 78626.55882 114319.9109 97539.41664 57692.67317 141271.4099 113118.6007 85466.18421 105487.1153 1201385.212 601645.8394 10225.50063 9256.89454 11013.86924 12018.89677 9998.987553 100881.4576 199021.8053 247563.8798 229716.0678 175195.1822 217066.3564 245521.7629 1509686.815 1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine 83820.29845 79888.50501 92265.57629 74626.51407 55892.57928 87599.93462 103567.5084 108345.6632 75260.08308 121823.217 66848.03137 68793.09376 109226.6819 105103.748 66201.85924 88090.26767 108384.5273 55932.08029 51936.47835 51044.5447 65002.00121 81063.59031 107859.3998 39161.52847 102632.8701 36392.84686 146466.8836 205211.8181 70249.39347 142500.9761 121972.9792 114994.9017 124112.8616 152242.3507 119171.6931 88012.3856 156139.9015 90304.14451 77131.30619 82960.28195 119875.8927 49441.6448 58511.44198 94439.57097 76888.6657 78179.80475 37456.0843 60544.90532 67458.37794 92122.66129 39146.3187 68161.96096 62554.6292 74704.2095 73754.8469 60809.49823 91794.93765 98935.45098 48159.01912 54039.54034 57315.91911 31306.81919 35274.52456 20375.91457 267988.0822 184705.1738 285846.5827 259627.3514 298348.5597 254118.3874 548659.8667 0 0 0 0 0 0 0 62045.26644 69401.15705 71810.51906 59361.7946 58290.10404 65062.38882 124604.0629 1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine 16734.13077 27548.39871 11570.87472 20337.956 5859.307025 17784.99582 15382.26968 21905.73318 7727.172327 15260.18795 12378.82755 5492.35099 15227.21402 16063.2568 22325.08939 9128.989121 25319.04202 4501.471063 4913.865793 3146.055607 11204.22657 13454.36859 12374.00404 0 26758.41703 3706.056927 20665.76443 45925.7088 21095.89966 151586.37 83588.01769 127170.9998 93626.89391 163687.4722 22176.1129 132581.3449 159902.9755 78387.27497 124763.5097 160137.1688 176253.9984 126951.8876 90017.98814 100352.6821 98424.87004 3355.487745 85311.15726 39865.92772 67460.16793 106696.5672 81251.80117 102374.4528 100381.971 96507.81378 101222.0777 55508.17953 26915.38118 193489.3686 47222.26475 94708.33587 106485.7624 59624.27946 59499.60206 67009.91934 228053.108 105929.7925 218935.5715 190089.575 202908.4532 248132.5818 529293.6227 0 0 0 0 0 0 0 42758.86373 57533.33198 53469.04585 48651.72606 46123.32039 48243.5583 88987.70231 1-Hexadecyl-sn-glycero-3-phosphocholine 119501.3695 142751.3288 118364.0385 91868.05921 81878.62243 91766.98507 88516.20477 97230.81938 98830.94977 136045.422 94597.56758 87842.80739 82365.90166 103591.5034 100495.3303 66870.49525 116658.5407 57271.18367 53004.43366 58830.82481 45862.45777 88160.40826 101290.2701 23930.51669 132717.3914 60952.38829 137544.9768 220563.3064 100628.0058 382780.9712 232537.8322 416847.3635 384347.4971 450754.9079 141576.9688 305603.0218 585915.2825 221148.1875 321506.1591 334141.2276 440298.6432 297433.8701 242640.5559 268697.7367 266663.2443 99401.98986 277359.2853 192492.488 237986.0475 318665.9775 264391.8695 267569.552 306263.3913 313972.5984 267897.135 180868.9442 126740.249 629686.7532 179990.1488 203221.158 338723.7884 167497.9555 181813.5161 246070.1057 345098.8759 256083.7371 338020.212 312390.3612 319220.8132 414508.6855 905442.3702 0 0 0 0 0 0 0 162939.095 193230.0126 178387.8553 151402.9153 207172.7295 190207.3944 336714.6982 1-Methyladenosine 38369.84706 72121.63715 57311.81495 82902.87912 69098.27688 54722.907 65528.41142 61278.09302 57651.13388 63303.41928 67764.06675 28932.14813 45677.85262 65040.2356 108068.9008 62638.67296 75070.82496 37502.55521 23840.67196 8579.019709 29628.122 38064.48121 58560.3754 0 43736.4305 19690.56756 58914.74007 108916.9722 77844.89662 90681.45932 85212.31682 165666.8969 106496.359 125255.1882 73179.32872 114682.5013 186167.3097 108471.9587 86513.53276 109004.6438 119537.6215 114335.7749 79046.21667 51415.06848 68720.69527 30107.59825 51742.3655 41214.51117 61850.34594 73686.44719 51724.13554 56415.68988 32911.22563 72197.98803 74069.97122 44372.23928 60796.03714 102299.2787 70671.37502 41284.00028 52297.96877 28526.74776 18876.08699 21239.06978 105850.5854 87785.74669 92708.62669 73403.88558 117017.6144 118416.427 242194.468 0 0 461.9326648 0 0 0 0 38442.61983 62260.77582 69815.3923 61073.02811 65385.71813 69814.50389 109519.1687 1-Methylhistamine 192438.1593 639941.1061 684660.7882 678170.1564 526035.1977 543867.4587 559116.4714 620101.4712 1080276.131 628634.6153 635835.9483 231529.9663 442012.3601 770907.4109 1164291.758 1141477.014 681973.9165 371460.9938 230496.381 139571.9762 380128.864 379628.9683 598015.15 228564.2222 553013.9333 165784.8067 426787.4982 686176.3881 662041.0289 535499.2425 636835.3927 881665.9792 740326.5466 569537.892 492667.5867 699706.6381 1042511.304 805409.3471 604685.9144 579370.0373 635908.9156 624779.9429 373189.4173 447187.9585 488837.99 267266.1288 254502.1976 415577.2984 399616.5824 444109.4633 263876.4377 401642.6755 249325.3313 438052.3316 370095.2688 419003.0846 524719.8451 686806.6265 397268.4541 281661.9757 262869.7802 167985.5738 203089.011 184226.3975 3990.893004 16553.48953 9983.697257 8616.585393 6370.502339 7584.817011 2796.075514 212595.8612 2762.769641 3259.280998 4367.930274 8248.897288 6208.264867 544268.4497 327564.6852 473012.0799 480870.3124 412431.2286 466480.8494 458928.6569 856576.0891 1-Methylnicotinamide 136421.832 614779.9884 557907.9583 608344.1783 400569.5299 446111.2319 580925.796 558653.6385 470083 595568.1339 535743.2422 190623.7125 364441.3572 578955.6522 772514.7326 564060.99 327101.2004 252910.5093 221693.6958 152511.0637 240578.2345 345926.6834 396901.1044 276749.9051 321077.9916 193532.8214 338245.0658 557063.4775 540732.6353 574389.2131 698310.7567 824513.7655 625883.8437 560765.4122 366043.2727 711189.2263 1200644.877 862998.9028 593776.8123 570069.1969 492171.1556 529978.8669 400215.3395 384350.121 450446.8762 232719.9036 322693.3913 342456.4336 403756.8244 565754.7288 306575.9462 365961.3445 246359.5526 490468.7606 296643.9364 267344.0029 369602.2753 513225.1688 330991.1595 250113.9224 249899.9972 175073.2995 243665.3327 146589.1958 594829.9632 577254.8754 600931.5098 536531.5983 695688.7588 593620.7122 1662903.108 1580272.016 34327.66517 34571.98489 28720.2625 23298.75306 35094.68847 94948.75203 352400.5443 409690.6419 387680.4259 375104.3377 407552.5058 378782.6497 660805.1707 1-Oleoyl-2-myristoyl-sn-glycero-3-phosphocholine 307657.7617 369547.2364 361631.5703 398378.537 436678.2926 305672.8525 318396.0514 276679.8118 176451.4655 448930.0616 260461.1848 218696.1975 269564.0035 382716.762 313382.2202 391678.9846 656500.0523 191681.0034 126543.1687 238303.3361 99498.58706 302138.627 294580.2753 314134.1153 375809.1299 260812.11 413212.9092 450403.7616 286723.6135 942194.5919 381848.9542 319174.051 541602.9338 591444.9815 413623.0945 297578.7595 409417.7914 643641.5555 214812.615 594299.5935 355920.1236 292440.7431 236914.3685 513245.0164 182881.2215 518379.0007 331355.607 163624.6353 287551.7067 260144.8294 189005.3905 223579.9046 164075.7353 437249.4351 251350.6204 274200.548 427139.0958 319658.3771 205839.8524 396751.7349 193984.2481 227372.5169 204251.457 273611.1171 0 0 0 0 0 5112.001716 0 0 0 0 0 0 0 0 350211.0595 332150.9958 291679.9825 268543.0147 251546.8347 292409.2386 387458.1743 1-Oleoyl-sn-glycero-3-phosphoethanolamine 42986.62507 35541.62491 53474.95147 42788.76662 16555.75722 44185.84312 43144.2007 38161.41215 34415.87853 57057.1414 46001.51445 39858.83603 51070.21899 47984.96823 53773.80999 44027.3207 53611.11937 28563.96359 19053.9437 36567.70835 45830.86345 30846.80009 39654.63367 18455.4962 40185.5687 20409.65323 58575.02633 97665.56245 64352.66074 89868.64643 21677.65843 69103.60546 76794.18976 70300.38856 57105.4443 56491.0072 89349.70681 56188.72863 60877.30894 50425.42006 54646.46411 51650.2155 18618.36927 49771.83717 159571.2685 37658.97553 21639.9033 23451.53116 35365.68538 29188.37381 22440.47755 48939.98229 34279.05081 25138.8469 34139.57361 45541.90217 44791.51567 73843.25195 39305.22903 24151.21208 40627.18748 24207.2266 23179.37283 18169.87156 59756.92018 42830.06407 51668.51221 40371.99602 69027.54362 73427.25692 135445.2475 0 0 0 0 0 0 0 22655.84236 26833.00439 28031.83807 34686.85412 29349.87387 41891.57045 46504.43854 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine 88092.41111 52692.68675 55357.67636 56802.81437 116928.9509 85662.38887 90483.82673 63745.52831 49627.89354 61242.93114 78964.82769 83742.79428 181199.4258 59039.71455 118267.5218 83435.74458 166842.2552 89920.63827 60241.73793 155767.1068 76736.71841 25561.44659 44900.4526 222830.5827 24960.35695 32564.30831 50094.28207 32690.64968 86127.25251 248278.7639 48919.13562 67350.75363 86602.5065 86575.55314 67418.64944 47519.71995 14230.94395 276082.7913 22317.47093 97668.86795 60296.68009 23037.92307 64206.59038 262387.4763 136439.1531 343369.4068 181365.2901 24749.85685 11346.73312 31403.05587 51157.52605 69722.32498 39445.43147 178115.8884 49802.08154 65405.99234 25341.11179 26389.0351 46999.228 80358.3533 43095.69531 151320.2484 135379.0127 165720.3497 0 0 0 6231.473935 0 14007.88009 0 0 0 0 0 0 0 0 98980.10049 55073.47892 75153.87049 64878.72628 29976.2264 49446.37581 83698.19398 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 168650.4568 247812.7322 209126.2172 211050.9728 217341.7122 214372.3893 260037.9337 168872.3476 167286.5382 293282.9161 211253.0095 178455.5233 181764.0517 304880.0473 196194.5524 198894.685 367425.6566 148690.2694 112809.1363 145874.4636 146668.9026 214845.7641 267643.4693 183151.8161 287282.2866 145921.7112 358862.4327 545786.5848 200774.5347 455121.3185 332092.3141 432710.4947 469044.6871 434816.3909 297471.785 339890.2006 614575.2269 343250.9266 308315.0509 307656.934 343193.7091 265155.3954 176806.9233 228135.9798 247839.5598 220062.8814 188177.674 164327.197 283006.9275 214536.17 136091.375 148920.5736 128733.7794 164825.4256 207776.3906 230739.9683 312521.3818 7902.244645 201783.1471 202243.0267 778.9963235 118869.8996 94976.56114 113782.029 90217.16208 65507.5087 96113.5874 93225.27608 65128.50398 97435.17931 51475.15792 0 715.6504389 523.6309883 0 1724.799879 1415.575384 51853.88402 185585.4694 185300.3442 175657.1737 175343.3295 190797.0397 199821.8679 375884.4194 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine 450231.4359 402324.5968 396682.7139 394966.2157 463742.5537 516969.4645 419495.6625 431636.611 334302.3567 532515.2622 430487.2324 381338.1379 618529.3071 460573.5913 587261.4035 567289.4997 761357.3256 334838.6616 250414.8599 469494.8433 257598.7545 313007.4137 400442.397 569649.7449 332329.6747 338386.4402 541047.6572 584029.8434 439770.7238 1445159.759 379586.0282 461569.6178 691017.6768 710183.3173 467670.4004 426290.278 466153.7047 842034.8017 266237.9164 564709.663 485550.2484 377419.2741 444626.0826 1043739.759 386267.3212 836603.6674 724352.2235 326192.8104 361942.7077 427485.5568 348912.6419 433638.1353 419158.5893 703582.9259 355599.5501 401787.4917 391571.8406 546126.9086 235533.9918 597071.6935 640723.4644 562464.4412 610768.5257 596712.8285 338057.7457 316564.5864 353418.8699 478642.9263 225891.0082 418667.2527 619227.5841 0 0 0 0 0 0 0 553074.523 470429.8781 370372.9427 373109.2293 314756.3207 451078.973 580646.8264 1-Palmitoyl-sn-glycero-3-phosphocholine 3670606.916 6875653.015 6537635.107 7705691.568 4776786.039 5603623.226 6593170.218 5967119.648 4657624.349 7098772.441 3777240.237 4103507.674 4545152.228 7580707.028 5941436.891 4935095.315 8984964.896 3182591.369 2179572.03 2099564.619 2855162.279 4575418.117 6180560.571 2569319.817 5908342.553 3247293.438 8982935.178 12624787.17 7900984.646 9919421.904 8890595.718 9584959.28 7262878.853 10364048.2 8736172.426 8395820.11 10586700.95 6401967.376 7048963.848 6594840.21 9387787.164 5889016.706 4666023.667 5523545.518 7184366.968 4168225.634 3711495.995 3195002.556 4611833.943 5310930.887 3141220.88 3769030.862 2932924.965 4298746.302 6224410.187 4787208.974 7514487.488 11066694.8 5531784.268 5282920.246 3824878.019 2736441.467 2318771.859 2544176.344 26612767.5 14695935.1 26271335.99 24794742.82 24408291.26 28055200.08 65969472.14 46531.93592 0 0 676.0654643 0 0 0 4631133.248 5803625.878 6073958.441 5662029.028 4986517.785 5598479.14 10189187.34 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine 483807.8277 440848.4297 658574.3829 563764.1669 571336.8405 586795.6325 610104.3766 435683.4533 275726.5173 758202.5591 598247.3543 482144.4547 530495.6734 665555.8888 546254.5159 516224.5478 786806.508 501783.7904 338403.5706 541090.4359 492996.9905 459161.3781 442619.6202 680382.7222 693630.8224 390647.9011 706021.9595 1073123.486 561818.3342 660786.6957 307242.9145 340888.7918 535384.9197 456067.1517 550497.3962 318052.7081 574573.6337 465834.9206 338655.6797 446793.89 374567.2431 306251.6318 405339.7715 799209.2896 408183.0007 601362.5585 634518.721 228638.2938 344501.0659 346020.1403 350729.4478 533568.9656 484005.8719 349326.17 390730.1068 258256.9545 592148.2974 620457.1107 270933.2576 257771.8937 501.7950344 254234.674 319060.3909 343279.5545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244583.2096 260801.4585 269284.18 271768.5435 256437.8708 346796.8461 461627.8223 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine 2946543.196 4083990.785 3772679.251 3467990.738 2254609.905 3632220.447 4339759.061 3124938.484 1955587.013 3860506.386 2212376.879 2371680.909 2490851.374 3558905.106 2839541.723 3032106.934 3845712.075 2621111.76 1715096.495 1395028.709 1683526.703 3125186.965 3056976.358 1888975.612 3022112.48 2337980.631 5264209.793 6540548.138 3750874.217 5101405.583 4915942.096 4715638.598 6017275.903 4950555.738 5145888.108 3122661.06 5329612.294 3942328.009 2907883.805 3213052.644 4364867.297 2567090.581 3571033.264 3254715.884 3923982.243 2229993.921 2782471.564 2091717.849 2721970.118 2889549.225 2136998.772 2582677.032 2908360.205 2615406.688 3609995.37 3009608.207 4087706.098 4964106.143 2988764.816 2709563.067 3073539.1 1865663.112 1723383.389 1912241.331 7654885.145 4219185.599 5910480.508 6401076.375 6935734.052 7308384.985 12740057.67 0 0 0 0 0 0 0 2827771.75 3280076.98 3063542.143 3010852.825 3210317.33 3197023.51 5235149.01 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 184909.5865 149377.1487 225863.9197 205794.4836 125231.5593 212383.8018 268449.8284 146087.9011 144898.9296 252601.3349 202430.9337 193630.9513 230198.0869 208151.2456 229519.2355 175332.2451 242985.6167 167072.2977 130049.7809 225335.1952 209328.5158 135528.387 198455.5682 208424.9509 208502.8619 115319.7429 260122.0729 8308.795223 187646.1267 337864.974 223227.0327 280116.388 304496.674 307535.067 205926.0656 252951.0144 398105.2686 227175.5007 280444.1725 255961.9392 294325.3518 185373.5013 210070.675 275753.9652 315874.6877 209833.2334 275353.096 171680.5367 194223.5291 231641.1411 181199.8878 270348.1729 222299.6373 233203.9948 162377.7567 173972.041 224528.313 5118.071045 160581.8493 166839.9855 0 175201.6769 151397.4199 193730.1907 97027.72441 74668.36029 78175.38546 83184.11199 85178.07447 115371.9775 183597.385 0 0 0 0 0 0 0 164024.3694 156282.5414 154513.9211 171282.1439 149019.783 204457.4656 280967.1309 1-Stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine 171172.21 150361.6812 173263.5542 144483.4318 170190.2826 191020.7776 200800.7471 118326.1491 119408.6905 224961.7729 220541.1573 169885.2618 222169.5367 231466.6939 180299.1341 206700.6881 271503.1959 166878.4801 122926.9004 194760.7643 162761.4313 154405.2851 196593.266 298826.0681 201841.4482 150087.4035 229123.4262 372672.6016 148906.9525 373307.4969 147477.6449 217082.6986 253703.2826 246603.6583 179760.2367 185215.4299 377163.7035 216401.8348 139249.7207 261737.2991 192892.5928 169641.6592 235541.6455 388485.5164 212845.2111 236205.9392 316951.4561 145779.9864 173463.2497 214425.8415 189045.6015 244538.1881 245515.2693 222870.8384 204099.3873 174442.6447 154242.058 360210.7366 127521.6494 165118.2974 1628.810495 212933.8378 238922.4038 215643.4301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121286.8088 118261.5292 123853.2204 133839.9288 137440.9478 136043.8587 273759.0781 1,2-dioleoyl-sn-glycero-3-phosphatidylcholine 196542.2838 156752.728 168707.9165 127581.409 176728.834 190087.7339 168714.2566 148785.106 119373.2029 192368.3331 165143.0313 236845.1107 295751.5274 158574.489 229657.0547 219709.0884 322937.8291 149937.4435 125208.2246 230332.3601 120059.14 111150.3613 134694.9738 212205.1912 114657.0132 137648.275 213257.3982 222681.0768 151464.6288 437401.135 143426.4051 155250.7616 237248.0298 241458.3989 151543.3566 182311.9846 169208.7196 291372.0222 96296.16956 223081.5601 171080.8151 136205.2056 219739.8115 367472.3283 233947.7296 319815.7186 293452.0991 135740.9972 109839.9208 168790.4113 180606.7756 222898.3561 208687.5475 235525.6023 155195.4101 152949.8188 127660.3624 211075.6067 98648.38779 212855.3085 304110.0479 254237.9104 303292.8535 273045.9776 92134.47594 98752.4335 86540.78855 121378.3362 74568.53569 140294.2301 205557.5048 0 0 0 0 0 0 0 208625.9509 152759.2664 154000.4371 170282.3719 142305.4667 194436.974 269906.7893 1,2,3,4-Tetrahydro-6-quinolinecarboxylic acid 86399.01323 1618908.098 749240.1067 1355852.606 664934.0769 1027497.457 594737.4117 669039.2828 307441.2822 620841.5203 337705.6272 180459.646 198496.9346 827900.9323 442487.1955 344171.8446 1147210.192 247049.2507 256004.9385 67719.05447 133746.8269 845462.2896 462749.2648 181121.3814 1067763.86 384787.2211 807276.201 2742858.706 2457869.865 722196.111 412402.417 2033145.987 735562.3522 803657.0185 1176982.024 502782.7966 1622205.281 973988.0564 518002.9134 365790.1996 824214.7045 483456.951 257196.8265 210697.1351 268862.0845 580725.7989 230478.441 386091.694 1099959.182 367356.5333 287305.7402 189160.3713 119450.9784 346445.4957 577412.2413 578772.6938 1230242.795 1361480.246 694289.3211 469324.8713 713959.2357 131731.3709 211123.0531 237851.0509 2230.610447 1575.925645 1817.200401 0 1904.801364 3505.169466 14149.89858 0 0 0 0 0 782.7542479 0 382434.3588 343886.3531 345533.483 303204.1427 342776.6813 356208.7587 809264.3757 1_CUDA iSTD 5121634.565 3992010.201 4964450.596 4338227.93 2709743.202 5385870.851 4188752.446 4540617.062 4266471.864 3983403.378 5389739.584 4812388.022 7046166.868 4486111.324 4330007.756 4519441.781 6084952.922 3522922.806 4263052.716 3955156.362 2998581.375 2531237.95 3125922.579 4346313.376 4281655.095 4097052.518 4247556.377 5819859.737 3067525.112 4860718.104 3089215.683 3700069.672 3957346.079 5112743.923 4444795.615 3985491.136 7250371.769 2793682.047 2978293.702 3620126.12 3499093.834 3001052.569 4518054.94 4607334.797 3394702.387 5177185.102 6587539.213 3642368.94 4403656.563 3629403.112 4045211.597 4142698.947 3821174.234 4068868.842 4153783.847 3136909.041 3177307.598 4245391.033 2582212.906 2813923.257 9564286.197 3425762.175 3518082.098 3561093.119 3041868.606 3183582.991 3501250.524 2620550.592 3104689.678 3049025.34 8020709.07 94244278.22 2950196.023 2875175.134 2831562.48 3149599.567 2446119.433 1000768.504 3816655.538 4013959.512 4091275.557 4393400.873 4669724.218 3885730.644 7364478.42 1_D10-Leucine iSTD 24003157.96 18041848.38 19574006.18 16309439.99 32323485.45 20798967.67 20223090.32 21089765.58 20153897.1 18533566.46 22440744.95 26435880.4 35261311.5 16982643.05 14245462.97 20538446.14 21514983.85 16910159.09 24737832.29 34151398.6 19274584.9 15813550.78 19789682.28 37514295.65 14336876.48 25185567.4 19762812.74 4923.581479 13855362 21803106.41 15526405.95 14212141.08 15812931.77 17243916.38 18154893.59 14311597.61 13192.60348 14641000.43 14829600.14 13901349.39 13029803.45 11189664.47 19809774.69 24185105.65 13924183.47 34248086.54 42955477.48 22519724.91 21306569.32 15069128.31 22438902.01 22289535.26 22131094.85 17885634.71 19309887.83 13363596.74 13355560.48 2527.455068 10393605.09 15652118.73 4629.463866 27159133.85 20617442.34 21969322.72 24405553.18 26515966.84 19422370.49 23336307.11 19641768.22 17775964.28 14550.21327 69215.69486 31472255.82 27896970.97 28065379.26 26049352.27 25592436.56 72605.62253 22814368.16 19133693.77 17695124.12 18159971.98 19943805.3 20943465.64 6995.256552 1_D3-1-Methylnicotinamide iSTD 97091200.79 84668243.91 84052147.24 73739320.3 83411400 98911534.96 94268999.54 114859154.1 95628580.81 92831572.43 102048412.6 95780559.36 125303002.3 98850691.26 82053694.19 106035189.3 97111522.23 73588896.76 76677455.7 84762906.18 69524802.66 70073098.1 86247399.14 62783154.96 77907426.89 82625393.39 91783833.85 128091380.7 65448366.3 85686165.7 77095391.41 72071879.76 83025611.5 79749756.61 91210435.76 66601660.84 154933434.3 70241317.3 72596841.37 60681422.58 56655173.44 51312794.56 90804319.13 73650946.68 62276583.76 72874903.05 89977832.72 86715289.62 85717442.79 76484487.87 83174362.01 77643528.94 81870639.16 68307161.93 81830726.9 57360833.31 74559948.73 111228096 47530279.02 48276952.92 228521052.2 65840756.53 58866724.7 57508492.09 68021485.09 63484459.09 65732216.07 63729613.98 76615452.98 66432576.78 187832730.7 778032.7784 52823060.75 53665330.46 58212155.03 52040447.62 52031513.35 442483.082 79438799.14 84840144.17 85567944.1 82116016.06 86424506.53 81518509.8 161190531.4 1_D3-AC(2:0) iSTD 14400205.63 11342057.28 11565087.43 10972071.19 8735039.746 12223747.47 14873694.4 15349407.79 16423542.56 14403787.17 16697585.39 11086408.04 16951480.32 13478108.36 10361644.88 11860733.92 15666363.68 11293849.99 11092407.6 12315857.24 10896342.89 10535087.96 14958254.78 8404811.254 11006280.87 13181209.14 13568204.25 0 9398951.974 12015530.52 11890295.09 9418746.972 12511935.64 13075408.82 12745601.7 9599258.72 0 8831754.636 10627412.68 9686429.503 8337368.148 8245954.389 12331451.1 11749309.75 7661245.542 11722083.33 13288642.21 13378437.85 12257612.3 10897796.56 11603639.66 11936536.86 13156714.79 9352816.203 11885268.63 8471123.155 9467738.691 0 7137928.343 8808649.774 0 9015302.387 9023981.705 9578575.154 9833558.83 9972743.822 10550631.5 9424851.851 10195385.81 10638860.5 0 56989.30554 8506338.335 7277974.468 9223986.218 6420292.365 8485335.234 0 12421450.51 13317064.89 13421070.2 14761558.03 13809559.13 11790999.55 0 1_D3-Aspartic Acid iSTD 8776517.211 4889461.264 7861098.884 2734815.526 7412527.874 10029430.97 3951909.877 3632623.645 3195756.094 3181241.804 3668799.045 8062315.579 5233734.299 2737834.875 2537343.937 9041390.881 3004468.729 2608804.726 7608139.043 3069419.27 7171770.396 7570353.892 2776198.277 3422063.887 2985456.294 6478919.764 6579981.629 16755390.37 8380375.892 3920427.262 2901711.345 5893228.631 6012438.566 5580785.724 3566063.3 2915849.016 18046207.3 5646721.233 2529162.18 2399739.352 2371008.648 1859143.42 10348448.09 3854152.795 2326304.75 1016417.014 9768997.095 3930322.918 10289560.02 2816801.381 8929341.552 11141592.7 3632142.522 2825826.534 5332948.366 2300525.121 3711685.33 14309814.91 1825402.537 3697845.226 36285673.03 1470559.618 6938379.632 3102915.794 3469867.751 3568334.578 2185503.215 1795780.178 1341094.858 1434617.515 14395291.49 856944.4926 7187367.655 4477668.371 2621575.732 2560609.992 2009200.902 194251.5498 9747404.263 6242073.066 4083013.292 3413879.81 2883117.168 2710214.045 20337293.16 1_D3-Creatinine iSTD 3839335.574 3869085.001 4404975.246 2638477.497 4270528.063 4682217.118 3710246.299 3002214.629 2907865.44 3151276.696 3515023.229 5409251.625 6281136.731 3022057.331 2253473.672 4242189.539 3278421.033 2483223.182 4135677.591 3351454.024 3670347.095 2903928.038 3205656.838 3987036.479 2550664.811 4236270.665 3605713.324 1711263.101 3572524.404 3457516.307 2359090.848 2806405.369 3252847.611 3320747.934 3220602.537 2800016.607 1726895.631 2816250.927 2218910.705 2600143.334 2293999.196 1817741.544 4382909.309 3817209.509 2027786.751 4973797.669 6575975.961 3021790.204 4679474.005 2734468.75 3617754.999 4218266.417 3399228.216 2895265.763 3499485.418 2654583.448 3039184.043 1298207.278 1671054.437 2551517.411 2343692.386 3572859.994 3568610.001 3200154.318 4111279.326 3142412.456 2507774.066 2556015.767 2282470.905 1782716.393 2271064.85 325741935.8 2974206.768 2061541.639 2096650.205 2376254.003 1706533.513 384208737.4 5063641.717 3780623.96 3362362.626 3202128.635 2823618.249 2372047.549 2210848.976 1_D3-DL-Alanine iSTD 903325.4286 696348.0891 767171.4382 574233.9926 752909.4122 907363.4956 744865.915 897025.5425 818911.954 691717.4753 850075.4694 902591.4648 1216325.351 680223.9308 567995.0897 797221.3997 890848.1599 648629.3453 797420.9331 932822.0894 728926.4519 721956.4505 757656.9477 693220.132 677804.2118 898537.0579 683943.3582 993525.3624 509854.8646 860378.6143 663614.1427 615893.1102 742417.8798 765550.6664 764285.2393 518282.1758 1132574.596 641031.3299 589275.9354 610213.472 523042.0787 444497.1933 844722.2726 893127.7335 503722.141 952819.8126 1121955.378 860857.985 867546.262 687056.0291 819331.9477 830058.5674 833954.8088 638783.429 840161.24 529332.636 584113.4114 765333.9729 387975.2559 547049.7942 2002297.753 671343.5602 596493.7876 708984.7901 681498.9839 708025.3526 644652.4965 571392.8726 597965.6216 602773.9682 1551423.638 267457.8646 697887.0528 736790.648 719848.4187 587945.764 559687.8997 29205.20745 757824.494 777854.4752 744615.8871 742012.6742 774017.1999 765723.3061 1343114.591 1_D3-Histamine, N-methyl- iSTD 1144039.909 804933.6141 863864.6641 825653.109 835154.0352 1031734.945 943562.2536 1191066.411 1128480.465 952293.7699 991203.9834 946650.5201 1406254.372 1007685.247 887082.2142 1057732.188 1157328.609 807567.4327 758398.4501 690700.3217 800886.5504 701165.7621 1013027.645 644726.3073 828097.1801 724894.9891 820444.0642 1363659.054 684864.2611 810665.5118 869409.6726 774888.5037 836199.1856 900984.753 944349.2704 745972.4999 1626850.872 727870.0824 755738.5991 614429.9869 642851.4683 596233.7348 968631.8004 690152.9451 700945.4062 675313.8367 874222.2653 858725.171 805886.5498 772791.8069 785015.518 857603.0799 770134.4739 686068.9835 840516.9988 593540.859 705495.6932 1116292.655 458175.4338 479106.1841 2016149.724 559372.5961 487062.4086 624448.277 728066.041 705577.8606 593587.6821 588831.9726 770105.7296 683878.4705 1785007.256 0 210903.1939 237166.2092 69554.38362 187357.9219 101059.0537 0 690510.2619 979647.0578 1039769.128 889884.8952 975077.2773 846018.097 1939347.903 1_D3-L-Carnitine iSTD 379678788.1 297886441.2 347119000.1 257217225.9 317083300.9 358971751.2 325569781 362233609.6 356158624.6 363221904.3 375349814.6 315581564.3 453955669.7 341945709.3 265310409 320467885.6 374826221.4 268373990.9 290858925 348869874.9 263975968.9 273860704.5 307671643.3 368014765.9 261185837.9 336532684.7 319661603.3 39593.85695 237572464.5 371907268.2 296021755.4 258452339.8 310150078.7 306329794 300107870.4 251394825.1 47673.37096 288886300.2 264929435.5 250505403.4 237362744.2 207758732.8 340636710 348934308.9 232302976 396852054.7 403813566.1 345994212 320818753 310013096.3 310986288.3 313119321.8 352716701.7 257146752.3 314338750.7 217451663.9 274558528 22622.81125 180613593.5 214248902.2 58574.45343 257137892.7 255877841.8 301710508.2 254250077.3 275648256.2 251544671.7 260649516.3 256051073.2 266294137.5 270238.9624 884912.918 190609523.5 202428495.1 199010678.3 219571521.4 223827197.8 786159.8802 332560829.2 299021518.2 311810297 325245802.6 306194562.6 315594820.6 157197.3647 1_D3-Serine iSTD_1_D3-Serine iSTD 8010411.075 5721247.372 6085433.34 5041425.846 9635081.402 7570137.225 6564004.073 3506051.667 6857274.825 6375411.478 3181847.305 8110662.402 9517901.805 5945610.298 4770386.317 6824660.298 3426774.374 5203011.079 6605691.351 3834464.87 5406920.656 5568512.164 6863760.086 7751368.934 4993844.904 7069061.259 6328967.607 9574311.244 4413489.89 7054299.586 5201361.562 4434800.448 5676327.183 5954252.799 5696816.611 4521756.749 11811660.18 5602120.189 5838321.838 5421960.046 3850665.031 3511588.354 7087543.092 7264895.802 4644252.453 7135007.151 10117645.86 3153346.195 6456400.335 5001358.086 6541702.158 6323988.329 6925770.607 5796104.777 6002431.641 4422385.136 4900131.52 7321077.695 1707233.049 4449596.653 16519958.53 5766392.455 5233550.67 6149839.164 3974433.826 4574280.94 3821184.227 4262500.249 3719386.146 1991111.16 11521620.28 1187168.968 5275874.868 4948371.318 4646482.056 4773682.297 2047668.568 334586.7729 6717552.531 6257590.195 6077282.482 6376302.687 6120786.444 6403242.031 13407508.63 1_D4-Cystine iSTD_1_D4-Cystine iSTD 247980.451 7405.031116 22358.98106 0 38113.52274 69537.27155 35526.24188 72580.27144 30894.49426 109460.2882 156526.0701 240775.3008 179587.6527 6336.067485 0 35922.82735 71038.71591 77101.86439 175522.9047 275533.0442 135239.8421 32894.05894 81823.64892 178832.3276 19171.89223 131538.6808 51376.8178 69936.04812 7743.754535 2317.702538 35565.81213 1318.372123 2801.989215 1985.952267 29286.3066 5371.73209 2745.121709 0 29796.50278 0 439.3049316 511.4031427 50059.83375 35119.34116 481.9466161 107536.7529 188670.8021 68554.73716 64034.13114 2717.650146 140472.5458 46721.17309 49287.73184 0 10088.95386 2024.388828 52312.65788 2017.074178 0 3099.259864 504593.351 65927.71656 40951.38446 92759.20227 27181.73479 27116.78954 33850.70089 44719.07675 38817.66708 62867.66728 66746.3461 0 112831.6019 141788.6488 156295.7372 152093.8581 158484.4697 333504.627 69111.97671 58721.86232 59688.78547 61942.39506 58672.31624 50629.475 76821.1576 1_D5-Histidine iSTD 16578508.08 1240406.664 2230325.055 11114827.7 4303491.199 14625274.18 12316924.15 15240921.36 15250647.83 13680658.37 17774026.84 13141721.31 434367.8061 12395957.4 11583061.89 14715670.49 15817889.75 11395999.53 10152599.78 16371008.78 11332570.77 10684641.67 12964372.08 12317090.32 10345553.62 13824908.03 12533228.63 21497887.06 4422274.125 16176336.95 15718836.27 14148784.55 13875813.6 16231508.46 13289287.43 12819590.96 25916404.25 9216325.487 13742966.51 12449823.68 11260835.68 10921090.71 13956225.48 15403919.21 10260520.49 132909.9517 6425838.908 15667853 4163932.438 12170635.99 8575180.461 7273867.925 15226963.5 13187625.9 14899118.44 9321254.037 9434574.963 20951010.25 7207920.353 9221129.063 41438559.7 117008.967 2047072.451 14391321.47 2341423.221 4606244.642 8925140.074 7978595.582 11083491.59 10923510.84 43087664.6 16593964.61 4844685.944 5319111.179 7344191.726 6573892.213 6517682.348 97494.97762 8027844.409 15356554.44 15823110.64 14824894.08 15002118.81 14239439.46 32757415.08 1_D5-L-Glutamine iSTD 14229272.85 10216793.8 10097591.49 7933789.492 20210319.45 13995322.72 10467088.8 10611252.04 11779041.52 10837058.02 14406556.18 17815064.35 16714194.73 10421856.37 8807023.201 16777373.87 11255627.92 7451633.77 14714474.18 11453036.97 14819086.7 15185336.69 11088230.29 10522367.6 7420731.996 11934236.88 11293085.45 18336930.31 9762358.955 11687587.47 10567362.88 11463517.96 11946728.45 12728507.43 10519077.64 8773662.282 21838314.06 18270893.92 10463870.85 8237163.719 7770328.433 7505574.056 15441925.29 12787075.46 7795470.649 15566268.8 22304584.63 10895411.97 12717286.56 8705861.635 17022451.57 15883846.42 11560587.95 8924180.924 12617540.42 8309132.411 9222382.282 13737211.36 5356809.626 8700902.639 39448916.09 11574072.8 9725587.441 10039480.05 16056393.6 21979340.91 15967906.55 17738212.14 15019898.11 15770924.87 38521064.65 504484.1118 14203361.71 11183373.72 9013507.997 7363955.497 7872063.308 0 20631494.38 13035662.85 12802933.76 11182517.13 13584479.12 13544362.41 34026137.09 1_D5-Threonine iSTD 8617200.717 6333193.253 6580659.544 2509164.28 6262309.965 8308012.426 7159408.2 7712754.561 8059216.658 3047732.814 3195033.704 9227146.499 10119565.6 2525341.64 5658870.234 8144701.919 3685733.604 2465820.967 6461367.203 3284589.966 7439034.073 6422189.442 6328141.18 6112698.052 5772666.493 6856430.523 6190453.748 9365020.806 5466809.84 7532755.318 6772115.865 6680666.558 8600002.013 7997273.512 7019628.726 5554867.793 11691171.91 6902946.417 6223897.788 5747397.053 4876276.428 1876998.224 8480653.687 7720800.031 5068473.896 8023315.927 9702189.066 3157285.148 7540659.534 6154374.297 8118086.531 6886850.552 6955825.365 5723593.294 7266019.623 5259989.887 5679772.328 8298522.298 3832079.094 5008970.459 18924473.33 6858809.497 5418926.04 5849831.852 5600594.036 6160157.49 5397887.794 5309229.897 4894918.947 5058147.951 12885547.55 1977562.491 5995765.367 5939568.833 5631993.922 4562107.961 1954543.561 378305.4662 6857982.538 6995085.234 7660437.064 7269174.478 6580018.978 2793155.572 14055549.4 1_D7-Arginine iSTD_1_D7-Arginine iSTD 10756800.24 25386277.73 25998126.89 6156587.264 14411003.55 16774745.37 7052756.776 9111997.37 6786933.324 7182505.648 8647325.726 23980203.55 36731081.86 6791231.191 6133573.073 20734319.33 9092770.523 6707928.851 21363827.74 9080363.178 14931688.85 13019249.34 7941246.005 10110299.4 6133702.995 16046797.15 9247729.478 8457328.853 16960848.99 8392689.796 7022028.151 11415622.08 8415092.396 9938415.052 7265232.447 6245832.552 9981396.513 14925223.4 6132612.562 6487721.849 5332425.218 5097873.792 22332737.45 9461801.496 5329557.402 14383807.15 22999962.57 7768091.967 25655505.95 6139915.587 21256159.52 21391936.75 7919282.006 7334813.294 11504458.3 5176482.587 6610548.779 11961280.44 3944133.272 7708559.685 29339372.93 17571924.27 15240207.88 9051928.723 7631504.334 4036263.269 6080873.361 5588371.156 7633360.383 7285272.907 17527081.92 1415103.797 14433278.43 9845083.435 10703423.01 8795376.407 8885806.576 389343.3541 21976406.15 16471481.46 7844113.366 7583704.343 7548736.72 7538984.089 10785493.27 1_D7-Proline iSTD 13193520.62 10703412.05 9898636.621 9125424.848 12912672.9 12052210.36 10679093.61 12636729.72 13255371.48 11919481.77 16401667.29 12959691.06 15582247.47 10218687.12 9008327.603 12981567.92 13574060.33 10499325.8 14263313.91 17212937.67 10746522.64 9044978.642 11242652.72 17269287.62 8922053.09 14922106.33 11109741.47 6926.007834 8517241.84 15434439.29 12771705.56 11513439.04 11530005.02 12800534.81 9638357.493 11966885.66 8064.978262 11139995.55 12554215.81 12528850.69 9349882.246 9504895.255 13827615.05 16355387.96 9056866.42 15174347.83 19675103.04 15219455.29 12795958.32 11105921.51 13320437.17 12781864.95 14530877.12 13859744.34 11362689.68 9208745.15 9012000.092 3744.830645 6116045.199 9709130.267 8779.389735 12075575.25 11709335.15 15319911.12 8877589.819 11097703.92 8578095.8 10249567.26 9045403.288 8707476.577 19374.41368 840844.1741 29604713.28 28765958.05 25237611.13 24696946.18 22036916.53 0 13901622.74 13154420.21 12122105.75 12781725.62 12772579.02 12476102.72 10563.81693 1_D8-Lysine iSTD 1863837.309 3600227.675 3473801.776 1464924.757 1726045.676 2162770.641 1454609.252 2104616.732 2103430.4 1704082.697 2114151.682 2392969.966 4800686.479 1625985.776 1406687.361 2140518.304 2189785.246 1475125.02 2139073.163 1862514.725 1588975.933 1534690.775 1792755.883 1670695.624 1466224.404 1915857.586 1582725.412 2532125.127 1898176.694 1840995.324 1678469.105 1395873.062 1590541.096 1504460.64 1529914.725 1285399.643 2637773.615 1566936.848 1514963.758 1319664.701 1160545.153 1161090.897 2466978.485 1551950.015 1247652.029 1953889.295 2598104.207 1646622.488 2908239.835 1422716.623 2252002.221 2475593.941 1744884.662 1476984.758 1705210.667 1044440.499 1214588.478 2013286.561 861196.1852 1135690.085 4364516.087 2355362.393 1856539.348 1496454.921 1671271.855 1299800.063 1340594.885 1178480.61 1555312.643 1499279.716 3410072.456 134647.0311 1785667.868 1623761.453 1544900.427 1308943.372 1408583.331 25093.05313 2310624.898 1990286.056 1646334.181 1744529.38 1745063.876 1712654.386 3307601.169 1_D8-Methionine iSTD 3058222.497 2444476.505 3281951.183 2608075.188 1798401.689 2978415.131 2959056.637 3221246.085 3071780.655 2704530.945 2991214.22 3074513.026 3862548.623 2760157.398 2614914.259 2719684.829 3251165.591 2598862.573 2166329.067 2608125.753 2142168.18 2296434.934 2832901.822 1795019.858 2778109.438 2484854.538 2722514.359 27312.39805 2199849.216 2628457.939 2432055.158 2143210.859 2185519.08 2713574.282 3002899.609 2086430.784 25148.80997 1772083.763 2217742.703 1804746.716 1786044.397 1550053.163 2708041.06 2445972.911 2088116.022 2879271.621 3048101.618 2863503.363 3215041.967 2284284.73 2545524.215 2727173.316 2494017.051 1817405.917 2472554.14 1905640.298 2131021.402 16685.68584 1857264.491 1586130.605 28549.70942 2409141.726 1803949.842 1970159.954 2361429.775 1753710.54 2136436.187 1989263.353 2179041.556 2429855.284 36667.59949 292895.92 1710227.88 1560263.685 1503683.144 1242371.679 1522801.341 812398.7349 2550760.494 2681126.679 3010089.775 2789549.259 2676942.03 3012189.358 31377.32291 1_D8-Phenylalanine iSTD 4430677.064 3439305.41 4085811.642 3852884.459 4155086.196 4665483.583 4083869.682 4752302.103 4552697.642 3358736.895 4974428.684 5314068.454 6250524.409 3819802.056 3150663.709 4135926.025 4910035.163 3984333.549 4064493.284 5179692.099 3457433.726 3414584.538 3943544.381 5860671.029 3364733.44 4717475.949 3720986.109 2076.192898 3130474.145 4020183.335 3034361.12 2669916.877 3697795.01 3833997.83 3907508.885 3126001.814 239450.3405 2500476.248 3337626.998 2618578.283 2524077.321 2190743.676 4622187.645 4053145.584 2848104.186 4897771.904 6111357.903 4111549.289 4574733.759 3396478.591 4400899.792 4085693.233 4361765.782 3169663.052 4067710.956 2620993.296 2857257.64 93707.3577 2137094.095 2703218.491 10719.79876 3916992.275 3317361.447 3260798.694 3501594.968 3576908.115 3673825.239 3479746.444 3924677.991 3886418.146 614009.1963 20511.67146 9959287.639 8580047.837 7878560.042 8427910.304 8441676.779 62649.8805 3974874.814 4166440.964 3897629.766 4127124.422 4326224.26 4342426.649 347479.4894 1_D8-Tryptophan iSTD 1163700.316 909737.5244 1065917.215 1024627.835 1617178.631 1211386.678 1084216.136 1243284.131 1220941.896 922939.0692 1340436.837 1521617.5 1765657.044 957309.3963 794303.1378 1062581.211 1302494.632 1049901.477 1298945.142 2007208.38 936548.1398 933742.8195 1065618.074 2497896.936 846553.3769 1512488.717 951971.9195 1126934.168 833458.3896 1276495.694 718668.375 701905.1581 939498.9472 1031734.35 1006627.122 759337.6676 1288532.461 736541.6132 834293.7707 767238.9774 667027.9469 581388.0245 1332856.966 1297654.718 723082.5564 1630848.637 2363007.2 1235430.18 1300177.381 834908.3656 1270092.646 1132927.357 1392494.927 1028062.845 1122169.31 711385.6567 726427.0336 851487.4897 574065.3318 837630.0257 7654.397641 1310553.939 1133861.794 1273584.61 1087784.148 1398650.73 1105189.354 1209282.54 1143072.664 1031912.648 2075016.862 903207.7167 5419651.06 4591567.231 4271425.859 4135864.698 4243664.413 74044.23999 1161978.543 1076753.299 953126.3821 1119838.663 1123346.352 1154746.934 1735289.75 1_D9-Betaine iSTD 74183818 59672648.89 66416768.95 63238561.43 53936939.12 71257510.01 73783110.69 77131455.83 73239009.27 58578876.7 77403954.94 65939193.51 93521807.06 72696443.32 55058382.24 66365726.96 78877620.56 56216552.43 52548330.92 69474076.19 51829739.64 51779279.51 63537074.34 53763215.53 50947194.49 65010791.93 62341545.25 0 43053615.88 71980902.83 60808244.57 52214874.57 60044207.05 65119517.72 68350592.31 51362057.62 324.7544515 45320493.53 47660896.84 49071089.14 41420050.28 34091845.68 58255881.21 67680511.59 40603427.25 64270612.47 76339401.53 66563369.41 60111079.16 53278578.73 60432144.8 56784550.69 68922584.59 62173687.34 55705149.51 45952865.36 55884693.29 0 36240911.15 47978897.29 10177.53638 48081258.88 46015029.24 55462850.58 50037142.4 43536806.11 50467512.86 51433406.7 48966940.31 48810518.59 0 0 36074330.09 37669549.75 41358365.92 35788458.8 36903762.79 0 66193750.84 60841000.89 62494412.93 61463980.65 58416482.78 68198469.27 0 1_D9-Choline iSTD 38082583.44 33143539.25 36351333.06 32836144.94 30200279.65 40292760.42 37507634.33 41490876.59 41764091.91 36485603.2 38014880.05 40378903.76 47987872.14 35378490.64 30814343.67 40312707.01 46253101.5 33024400.48 33442591.39 39874930.82 31042036.76 28665660.46 35769842.1 34994113.45 32633550.7 37011373.8 37052259.98 56604679.4 24776043.01 39759615.71 31900772.1 26474536.37 32552638.41 36739949.07 35530113.8 28460467.52 60279529.07 27195584.39 29215485.93 27795667.9 24306423.42 21848750.81 36933834.35 36745144.12 26474976.42 35553348.84 45314539.65 36455221.96 32516504.41 30109769.16 34871012.47 37298152.53 36756439.65 30522234.99 34138422.57 24066724.25 28283218.09 44623271.57 21043974.19 26243676.11 104038095.2 28420037.03 25521324.06 31410403.61 30683232.47 25412068.55 30533461.32 31930219.13 31326229.42 29000987.23 77864269.44 0 24189801.44 25195429.94 23849206.75 22612421.14 23449147.89 308169.6824 35230202.93 35797827.53 36055972.79 37412983.06 37967628.86 35259474.92 73400190.04 1_D9-TMAO iSTD 23079039.66 20301177.22 22380000.81 21261894.71 17873125.3 23583186.2 24108962.9 26155931.87 26077465.68 23038105.02 25680569.89 22758842.66 33071778.34 23628444.58 19954659.1 22853625.56 26722709.6 18528519.14 18014429.06 23174044.82 18282485.14 16936772.93 23486341.21 20811152.66 20028144.7 21097943.34 22384684.34 32803745.86 17304407.28 23596790.42 19827004.9 17274398.11 19463718.74 20946367.2 21568023.64 17010508.37 36070867.22 15472447.63 19492752.83 17140504.65 15737283.87 13532829.56 22877809.61 21361620.31 16652472.02 21956110.85 26691430.35 22258294.47 21173856.04 19924178.66 20940565.35 21045944.69 21903815.81 18387892.64 20792274.09 13866767.99 17987811.81 24093906.23 12208469.01 14550693.12 50905260.93 17348827.05 15507900.82 18928381.47 17203019.29 14311927.59 15929062.25 15858500.3 17186794.68 17668194.18 42042216.26 0 14457408.64 13705712.78 14475106.64 14384822.06 13888436.54 0 19879454.86 20824113.25 21981107.54 21298273.12 22844896.5 21873734.74 41079031.05 1_Val-Tyr-Val iSTD 363271.4967 241324.9152 305617.2588 330711.8231 242397.916 295619.6647 243112.7499 342634.0259 340285.5668 279493.1234 331875.4324 290598.8458 477415.7906 335533.6309 235975.6598 341511.4293 339775.3061 308618.8949 286796.0607 412681.1465 257974.2125 270989.2982 296848.4171 375404.822 285296.2893 333539.8554 272513.7135 0 214143.001 297099.2814 254816.0851 181166.6581 252772.2962 299749.3126 327083.8365 255870.9483 0 185181.1037 237033.7217 188825.1388 190286.1781 191054.5068 278034.982 328621.045 176615.2544 377754.487 481673.0722 326888.0428 348560.7584 268226.3908 308658.693 275969.3932 301718.3571 260190.7228 291590.3374 249934.5472 256332.5192 0 158444.7983 182637.2483 0 306378.5439 259060.2912 233448.0507 261729.0445 295646.9951 265390.6465 245801.8857 299827.341 360920.8299 0 1378245.488 1363222.667 1339788.75 1159362.595 862583.0253 994724.5119 0 310865.4251 302425.7782 284619.3579 310999.1706 327887.7787 325080.702 0 2'-Deoxycytidine 86706.02608 235562.4546 189911.294 131122.3742 107340.3944 132761.6965 125175.0011 123912.0334 156034.9398 134988.0917 197875.4564 96126.16294 144649.0596 146039.4983 181991.0675 178436.5444 146165.6359 60504.03048 74086.22107 62912.8112 74339.95882 118650.5508 123181.8969 39029.46767 189825.743 59539.24007 130464.0393 1382.787389 120702.4671 650675.0446 274674.5285 831615.482 547073.2691 851281.4755 103031.9572 471132.3762 1268.435548 556656.1008 579077.9353 576244.3121 592791.1686 580602.5213 357749.0369 261826.4242 221054.8312 111418.5116 324374.8378 293135.7632 415027.483 427775.1691 278323.1519 356564.5053 245617.3888 412030.4727 244472.6175 196580.4788 153739.8776 8789.553539 306244.3342 283028.4826 2703.218411 185077.0257 190914.3757 120810.8382 15746.02622 10176.6339 13068.48872 5406.346671 14738.65657 15384.35231 465.6721821 0 12247.38137 14904.70541 12257.10763 4613.979225 13180.6716 0 247043.7172 288570.0165 281245.2852 239450.2708 248923.4692 279383.4958 1685.481902 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoserine 374844.3361 314485.7811 513784.4921 423592.7498 379849.2793 542562.831 601205.5982 342026.4821 314778.0908 585046.1013 675782.8232 455255.457 695836.3127 552090.9089 575275.1864 493098.2889 611035.0497 490145.5419 461825.5128 698789.5861 674692.9696 310440.3691 433206.8773 772286.0309 501774.5909 351386.6136 538832.5374 838135.4678 493819.2335 571782.6062 280728.0141 293257.4435 514698.2387 370921.2341 420277.5966 321164.7712 568023.2054 386443.9879 274271.0429 322735.1431 319325.4473 238980.7162 394839.592 692119.7795 594902.6064 522962.4542 747791.4429 241268.6992 305701.2887 360435.0434 361261.9872 550079.8562 453650.5088 341366.8704 286749.0328 296530.0829 398948.4408 565908.4976 254709.5128 249074.9345 0 345532.5651 360775.562 382951.9854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225196.2089 228558.4332 223597.2695 237170.4003 219584.5679 305110.5254 507061.5239 2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine 182842.5598 192544.2727 245533.2938 207615.0397 300842.6076 291015.6967 275327.4181 265275.1686 214222.4435 219271.7301 259636.4308 236802.9186 414610.9538 221408.5297 286025.9192 285890.1673 438110.974 223048.0444 200089.8499 429853.7125 187094.1988 169944.7286 219143.3562 419050.915 161523.94 194595.6458 208628.9148 168946.8441 167991.9378 606964.2528 210248.4865 225805.0031 278177.1188 297919.629 211652.5022 224186.8336 240516.3506 504027.5839 158131.3063 443611.9179 267608.9616 223054.3757 327326.8518 780961.4372 203444.9382 547558.4854 585013.4731 162105.3848 205538.9374 219163.4764 241571.2153 306698.6123 339489.605 522262.418 282354.7071 226973.6971 222199.9471 260239.243 139055.9824 353157.3973 354831.8137 403264.6268 383265.6639 456859.8778 50045.49187 52250.08646 31563.27916 97676.73188 32807.64328 102529.4063 56148.21911 0 0 0 0 0 0 0 320327.5501 259272.5595 234801.7539 214826.7827 186508.5822 239846.472 319897.0341 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine 556021.496 484874.7056 563277.8978 437636.923 554787.6778 767851.0141 755578.3108 475515.3522 495301.5054 704473.1544 822905.8384 577735.8334 879272.7684 679179.8054 614130.4731 688446.7165 810443.8217 647393.6624 569286.9265 981370.1269 701944.1703 496360.5384 641552.164 992222.2812 619573.6067 566312.8922 653324.4463 1077144.434 427216.96 720667.5053 331933.8459 379600.1511 463417.2308 444452.367 554041.9568 364219.6377 701663.3029 425028.4535 316653.0541 394777.4839 354185.2848 325529.5027 449252.8901 791734.8987 439569.0303 667070.9638 571711.0425 343722.3012 349472.7572 396749.3393 361604.6945 396839.8466 414416.5078 380881.2226 361996.5738 323003.5251 469349.5035 552822.9836 261594.4267 261189.8207 809389.3204 335931.2319 375486.2173 353797.328 0 0 1080.02597 0 0 0 0 0 0 0 0 0 0 0 296671.6458 280252.1439 270150.5196 291097.7644 295230.5806 327800.0375 670007.7667 2,3-Dioxoindoline-7-carboxylic acid 141172.8074 398038.9351 389875.2259 400032.9958 224440.8051 259039.0459 351618.9225 306791.0093 269909.592 364304.9433 278845.2525 173900.8908 237764.3259 427026.2625 402629.0715 327512.2338 412563.0643 240654.8023 91830.64815 251360.712 95374.42654 170749.2472 271502.1376 552564.3795 315807.313 233177.3579 289813.0543 2104.358306 219515.4135 933695.6306 324447.8078 229986.248 355354.1779 410640.2795 268032.7032 383842.6259 2780.072861 532541.4808 456577.3249 1413111.028 338017.3286 549729.091 295564.9852 723265.5268 334314.9305 207454.8147 342625.3876 295950.1983 289152.8509 433566.6032 165368.6358 122921.3191 417684.3298 875568.2378 289469.8825 353852.9335 401015.805 183.3703798 385681.8228 479095.1193 0 202180.3445 299847.741 433282.1116 3280.039126 75220.14327 14566.39227 69214.77794 21326.26531 21722.80785 0 0 0 1607.911959 3602.770911 9480.259273 8591.684341 0 209773.9511 329664.4652 246421.4142 289920.5706 333943.739 325605.03 2421.824697 2S-Amino-4E-octadecene-1,3S-diol 107184.1688 116420.5528 130766.8365 128069.1161 39983.09341 114299.8867 102397.6486 97035.20475 66968.15088 124332.5627 95294.52768 106906.2334 133755.6964 117130.3904 85232.25899 106797.9071 171698.9608 81070.14555 78269.04603 15526.90505 56173.22644 112072.0356 86569.69233 67928.77181 143751.2208 16063.53104 152631.0593 245874.6193 94604.10333 32419.80751 146676.5881 179191.2332 177775.0637 180387.6877 118063.6337 129168.1838 262778.778 39777.76268 126965.766 25236.81588 163877.3653 129673.3634 160573.5476 30515.35166 88011.78204 28414.5558 36224.46686 87223.40403 138669.4655 109517.2447 126221.4032 118762.7179 116503.8977 25036.09007 136441.3667 100247.2447 116614.0462 200831.3149 93182.19274 10990.69912 147046.1787 18486.3423 14680.84903 21368.08877 5124.58238 30680.38798 13102.51215 24829.98351 11049.89608 12561.73106 17233.95558 158114.533 25804.91904 5398.335045 1621.159563 6098.758409 12290.37912 0 8420.640357 109230.7224 97102.89801 107626.7411 90979.30557 85248.57059 196785.9231 3-Aminotyrosine 24898.93454 36678.46549 87226.73673 147894.1247 0 38980.60299 61326.29024 58877.9326 114507.3454 80227.47558 54934.20185 24277.30947 22166.93312 85589.02589 127189.2884 53092.76027 76520.31992 69808.80712 20988.81809 4347.616423 15955.13017 29403.11557 35251.50193 0 56131.07839 6943.25946 29641.65311 59074.93049 45892.64345 36048.35948 127207.1841 58262.2347 60465.35606 88166.81525 56794.62576 126778.039 185602.2661 33346.12389 102300.6616 45531.93256 95542.10835 157714.9269 55451.60135 23711.28137 86637.3417 2037.770369 8965.308984 32930.35568 32132.07229 58357.27789 23725.40165 37186.60249 22128.27578 26034.05039 40702.45219 43201.85571 86233.78561 101183.7756 95278.73824 22026.76405 42061.75474 1775.70725 9638.615116 3510.770262 165717.0445 51572.89825 144014.2223 104511.8887 203819.8905 177455.4254 540966.0636 0 600.6752508 0 0 699.9673297 0 0 42506.7771 52563.03054 66443.95286 63415.88332 58406.23071 79901.32077 116163.1425 3-Hydroxybutyrylcarnitine 126390.8149 1696685.328 931415.5346 1132702.589 265746.1169 877930.7669 635809.7266 509784.1368 513642.5132 454624.9413 436164.9336 212232.3744 265523.2023 712052.3841 1250708.451 850793.6703 536751.7987 461091.2887 118376.9658 66532.02029 251283.5648 325304.3136 560288.4825 154461.6082 366616.3176 241147.8826 526888.5744 1030.04919 938175.5494 973049.1417 1099514.225 1581289.23 1402680.497 1604856.6 470099.8775 1457875.759 1309.211892 889253.228 1241587.407 723991.0741 1431327.086 1743707.49 793530.0174 482460.6959 719289.1274 275839.451 336202.6951 286471.3737 616285.6644 595010.4355 282985.7997 466079.6672 253446.0664 566369.4775 800010.2554 783388.7495 746126.0499 2580.428734 769410.664 495260.841 4317.865336 364823.6933 383829.4999 198102.299 39539.71499 29641.61471 30634.17766 28495.80532 31916.6878 26364.13569 2983.978325 970945.4963 706.1159111 371.2629548 1318.356771 731.2258389 871.6800938 0 570140.6697 675124.793 578419.9854 578568.1395 495290.3227 604140.638 2661.642763 4-Aminobenzoic acid 253130.157 2773936.437 1453041.622 1973236.871 724879.0413 621879.7065 779968.4055 830609.7193 1694899.129 790732.1528 624359.1954 484686.5262 538480.0135 1338784.545 1620787.87 1092748.953 868717.558 914334.114 648759.8061 341342.8829 617521.9505 525346.1941 359155.2849 425334.8079 691773.6964 478372.4021 342964.7601 58020.73952 773684.5204 599273.7923 1374935.932 1052242.283 833184.0899 1094649.925 445213.3216 1174844.335 76642.05056 1405938.349 1938744.826 849695.0453 1503132.66 1101593.91 779110.919 518117.9747 1675727.062 433431.1058 510786.8728 500179.9693 619478.1078 773628.1941 679572.2332 577093.8805 404667.697 644739.8414 541977.3409 358799.6778 1386413.457 53047.01343 537826.2173 365979.3264 177149.8341 379464.1083 315020.3941 191882.1299 907897.5182 828742.511 757716.7338 769139.9107 851814.1982 743007.0534 103955.1874 422034.3582 29884.57522 21704.39716 42817.4794 36437.37428 34476.34364 521199.6459 650783.5388 859869.5085 786352.0428 711976.9333 722597.7717 763566.8389 87204.26655 5'-Methylthioadenosine 675189.7856 3263687.524 3160063.759 3601644.467 3666594.088 2064066.058 2349646.715 2239397.28 1734642.204 2401596.625 1575286.617 686361.3931 976383.3627 3235447.489 2448231.662 1822007.96 2186167.119 1440184.227 616686.9786 1013088.012 766150.4355 2332859.235 1841794.076 1508381.901 2146565.384 1433638.208 2355952.989 2990651.256 2238136.155 4962789.723 2536030.11 3259667.252 2977872.507 3540991.29 2980699.79 2641039.719 3643586.21 6324836.015 2494353.073 3512109.816 2963118.798 2930835.641 1913970.364 2545083.713 1395503.863 2852970.309 2124256.235 1431280.515 1818421.829 2275370.027 836570.5846 1311655.682 1413629.336 4051670.137 2241100.304 1815050.88 1787390.442 2989796.994 2474613.822 3215992.751 784133.6525 841250.4794 1414340.402 1379694.552 11889.95033 2629.329524 10688.59304 14831.13364 5106.096559 4108.798042 5389.951265 0 0 0 552.0327822 0 1291.492808 0 2700246.684 2213019.587 2218439.63 2091055.497 2144475.627 1922544.249 3338769.073 5-(Galactosylhydroxy)-L-lysine 26620.33045 58917.1203 48656.84518 80666.26576 34997.57162 48188.53906 44950.16582 43107.6677 48389.88312 75434.18041 46420.33485 30110.36131 28855.28636 62237.00574 63383.8619 43996.5088 79360.97104 29818.03237 19312.98643 17477.62554 20845.63657 47925.58057 53294.49249 23732.4255 53127.15209 21160.34707 48479.47837 79360.72997 55331.76815 96032.65718 102978.9799 104746.5851 119582.5426 124046.1148 68910.40285 101493.6911 136849.7783 89454.34522 99123.96301 92327.4134 116653.6838 100141.897 72844.43236 68255.03736 82662.1085 25548.6225 48398.71659 35184.626 66501.62942 84425.62709 36518.89565 70106.19586 59820.41715 85305.57856 74316.26575 54558.3239 44675.05608 83395.83001 75092.63006 58725.49732 45647.16119 33044.76839 31374.86583 33881.11363 551.524561 1224.791018 1671.510306 1265.195138 796.0567707 658.37463 1384.762015 1633835.246 544.5897932 341.755061 872.887279 707.781957 1543.794045 0 43450.03084 54381.70274 49875.53554 52042.25716 55620.10492 60079.03163 102203.0289 5-Methoxy-2-nitrophenylamine 257152.2183 597998.3366 869117.7448 1320350.134 194273.782 511351.8068 795107.7116 454481.0874 893628.5698 496744.0274 469946.5575 621761.135 373320.004 876987.6265 2208314.373 1151825.962 758711.8851 511226.461 385995.9183 145073.423 347315.594 509646.5883 507290.3897 135186.2346 675010.4683 402437.7453 723846.2278 1147120.718 1878776.165 591154.2874 1911029.123 835116.9191 843552.2627 1593155.197 1266239.628 2268530.566 2519241.153 1268564.269 1259136.508 860052.5254 2138630.407 2082899.943 639580.7845 434067.3239 1871510.437 213804.7438 497852.4842 357290.8516 487645.501 819142.7498 431336.0453 354602.4986 540824.5528 576279.4151 732807.5065 1243808.567 1040726.696 1279347.634 1808704.006 916389.5106 504805.8046 379221.378 757129.9213 331024.5677 46844.3514 147884.1101 54362.47037 136130.4833 38814.93618 44442.42048 888.4535053 0 1102.640096 1455.543925 356.9579066 2576.594254 6727.343642 0 517435.6273 940462.353 686787.0548 797428.6074 795996.2303 847540.889 1129798.11 6-Aminoindazole 1794.770039 3492.145356 36158.51977 27383.24737 15856.72903 15993.42954 19816.83234 16320.88384 6965.709734 11884.08298 10140.82316 8819.194666 10381.78947 25188.83971 38363.19105 29180.79784 22674.72342 8968.468642 0 6138.543856 4027.908064 15102.70485 12852.80358 32987.68627 20001.88413 11481.66464 15138.20296 2706.561543 32117.50585 41998.926 21562.76898 42556.96679 40613.94423 47923.59995 33900.29374 42018.94585 4156.27446 57693.32063 19373.37575 55334.97813 53962.88773 52925.34404 41136.63359 24167.26756 46080.44312 16485.74587 12542.29167 11117.43718 1767.613024 24664.90599 15610.09151 20634.83675 27569.37212 48306.15612 45008.04552 20595.5799 16736.31721 2945.132045 35766.89191 34113.98817 7844.594146 4256.950673 25542.76473 18856.76139 2455.050303 4698.515715 0 6301.997632 1233.000453 1812.307702 4848.709475 0 1232.758358 1156.709437 995.755335 3830.283745 2047.362498 0 4507.971767 27166.93358 23563.21058 15928.04444 17732.63456 17578.88212 3840.466779 6-Ketoprostaglandin F1.alpha. 204070.8565 222442.0858 213993.4784 263112.6879 3699.57371 214333.5975 242046.1974 287276.1216 205502.6322 285671.6858 208263.2762 120248.4166 165244.6402 225010.8537 288321.0143 237459.6331 226881.8623 113576.3437 103398.5748 3573.553928 121651.3467 156589.7199 191188.7592 10592.37632 148607.6706 4775.466389 221941.9707 484896.9974 151739.3699 0 149032.218 143275.1926 168650.3132 109275.5948 213333.0295 104260.9253 157248.1442 6574.762879 65992.92353 2036.944305 112339.2873 6577.650701 72300.74995 0 134785.0647 3488.075407 4632.998418 26835.55423 140027.1713 161373.2545 40880.87485 194843.7929 2240.874466 2542.795931 109480.8227 18059.50859 449507.5971 169931.3684 80886.97115 1701.771392 91063.65854 2743.392185 367.6111422 0 1093.09104 2516.464823 1111.432218 4423.246324 893.0036502 2764.320261 7697.887957 31864.74726 1214.250157 650.7831852 610.2640883 0 2357.568937 0 5994.45445 192116.9153 206792.7373 198614.8633 188311.746 209397.801 356313.9141 6-Methylnicotinic acid 54237.9699 121226.2497 152720.5216 102446.988 34535.94923 75396.86723 70796.12855 84813.94809 68856.09142 73734.51954 79268.74096 118717.8997 79247.19644 140329.7232 159400.0681 164175.4476 95148.34959 77626.62744 88283.51087 11164.76198 42179.14818 52555.45533 74783.01572 0 49499.58124 23465.10884 80911.43781 0 142455.9772 141336.7348 129771.9921 192553.4395 149904.1655 233519.9476 69703.25354 245693.8352 1929.594835 172058.4137 158946.2491 170992.8365 203542.6999 228281.802 113842.8925 94399.64591 249152.5173 55287.01511 48829.3016 75520.67326 100146.2415 138117.4704 111264.7404 99824.19949 65550.61219 122534.8976 87553.97498 100331.5642 142586.1872 0 155965.2448 96705.53832 0 82054.72001 71008.56305 37551.79475 804679.6966 548823.4211 695351.777 586397.4946 780599.2052 756156.7713 1662.531387 0 0 0 0 0 0 0 91636.44998 108488.3509 84902.16688 96833.28428 86315.03656 114991.8635 0 7,8-Dimethyl-4-hydroxy-3-quinolinecarboxylic acid 81286.95979 82506.3518 71810.65148 121329.1505 12476.99369 59937.33465 108320.602 120743.9045 125045.136 121462.3898 95110.89105 69069.45173 38549.92489 127995.8776 120161.3198 108845.9358 149810.6894 84575.71594 30271.44749 46146.99112 62882.9777 58594.90598 118578.1254 0 95912.39041 57233.16129 74887.8012 0 54436.81944 119847.8593 154993.7919 103281.0161 90434.81144 139348.8414 111880.6275 159467.9645 0 104017.2214 119625.4655 108389.9446 161026.0397 142396.1124 83266.51388 64962.2708 109213.4665 10558.05749 28028.91878 88930.07408 69592.93848 96165.87572 48965.11287 66672.68414 81205.09082 87832.69972 67040.21108 73541.74366 94163.77532 0 105888.6223 50696.85414 0 9892.609648 20387.51524 12413.08057 19161.64846 8130.438671 17185.32439 30670.75616 30219.43468 29983.0632 0 0 0 0 0 0 0 0 72056.53795 80427.25978 94395.91565 100033.0869 93500.26022 118536.6796 0 8(9)-Epoxy-5Z,11Z,14Z-eicosatrienoic acid, methyl ester 666584.737 357760.6147 401451.6653 269433.3394 316705.9312 519319.4278 482854.62 506865.4424 356598.7115 594908.3907 373283.8832 412075.0513 395483.1477 355106.868 278877.1561 404007.5972 555779.2248 376167.7736 199140.2914 299487.4769 307949.8095 408317.2858 473425.1264 309946.6876 370975.6928 430391.213 607083.3558 768899.5312 317170.2311 349942.8993 313590.3586 232128.0694 314739.3306 313203.6034 575912.5193 188553.3165 451104.3213 245228.8156 258049.444 181890.6894 192980.8374 134336.0684 298001.0429 239218.3352 279801.4132 487971.5504 252876.0777 314605.2537 372508.1111 227401.6069 190749.9994 219942.9058 214072.55 169830.9019 259672.3903 215479.5791 292166.5577 102269.7357 166020.357 174973.7446 207981.9015 171329.8584 133814.1815 173863.0834 31506.60656 22679.53471 28374.6726 22340.49698 40396.12613 28913.02668 84932.07026 116598.5516 14383.1156 53588.48118 70328.27768 59494.99028 42049.51684 0 401641.4667 391219.6661 367728.2806 419111.1604 443583.7782 416626.5869 263136.151 Acetyl-.beta.-alanine 23000.86144 70014.5692 66014.08471 63529.75269 64564.48557 39669.66694 42025.03799 45610.29293 25346.26083 55847.93475 32752.82914 30687.33769 41773.47116 33636.0154 30873.93345 37201.52133 38438.54208 12593.54711 19429.79405 11926.37307 17816.25588 39704.66106 39671.96166 27529.17338 56961.07029 27184.33583 44302.39538 1145.39324 43707.6357 205986.6216 69550.11154 178442.449 206217.5569 208225.8451 48976.74916 129991.9019 2344.639762 108867.339 158579.068 220952.2101 206550.0523 134420.9268 116455.1714 151950.5653 59128.0404 85561.87779 118658.6428 92974.7774 113479.8611 176836.2782 86737.86049 127144.7873 125931.9671 148741.3705 107642.321 58699.34854 61228.83733 1365.090605 88564.56281 105805.2574 3731.088885 65386.15821 67714.96593 61409.40488 122007.957 89750.42853 109573.7818 103970.2667 107423.9697 89981.18404 4219.643545 54324.57966 2684.25 2593.475612 1642.122833 1896.72168 1035.055485 17479.83863 83618.20143 83386.62675 77313.13657 71807.04859 74121.7358 69529.48454 2423.513557 Acetyl-DL-carnitine 5805776.961 37399725.61 28533663.91 48298648.57 12729309.89 18373789.22 20302091.73 18067925.32 29155875.42 23590590.57 25140227.14 7083776.303 10965789.44 36788381.78 47758942.21 32189428.03 32925652.76 13383225.87 4967298.522 3454068.148 6029112.687 16575484.02 21847475.14 4922236.009 17221282.41 10458308.27 22286707.18 5169.022888 34532512.71 29265856.33 41562448.76 46000295.94 36878313.78 41197483.23 30376636.98 43598993.57 10071.75689 37251443.59 30808101.86 35114882.87 42339032.71 52747889.4 19740655.94 15201448.74 12910489.09 10216458.64 10970617.92 13558700.95 19068522.42 22273417.66 9848214.907 13026824.33 14092602.06 22770417.1 26201787.72 24236184.84 38280816.54 6733.767836 32269544.32 27324055.3 31139.61927 7379459.592 13367015.5 10269620.85 11324744.13 11411992.4 12666964.2 10924246.32 11742608.85 12282281.6 21304.50233 475955.87 56651.35986 60977.25779 81112.13326 63578.69122 76198.07567 136197.6065 20957997.46 23513025.17 22955875.74 25318362.5 24029708.61 21357702.72 6464.954631 Adenine 558454.428 1517160.446 1447659.626 1738139.251 3123683.294 1007495.207 1093607.537 1086170.396 943146.9587 1085901.431 815217.7993 480727.8564 645282.72 1166268.879 1151750.211 934253.4866 1208760.998 612633.6644 338091.2891 759313.8023 367991.5029 1106436.258 1009913.168 1094640.931 1134255.262 628480.8777 1329782.933 2317876.237 830085.3306 1660544.395 1215016.948 1434488.423 796592.9823 851005.5496 1487005.084 705828.9646 1701443.911 695543.7177 888864.2031 1133633.832 974449.9571 835113.0715 487463.8514 742500.9991 811462.5747 988844.9002 639767.5281 666944.668 754969.4498 628314.2239 417254.8855 593594.9966 638262.3197 600885.3198 949859.3326 610512.8622 849512.4338 1372004.687 805302.1488 588115.8173 870011.4213 307774.513 442842.2656 475811.1319 81180.58535 232913.0319 142380.225 201806.3821 91295.28602 88751.88627 212050.3639 0 53706.31248 46366.02179 74951.26107 142220.6347 165542.7002 0 517400.1221 482992.2391 467863.8064 508292.2413 500721.7593 527731.2525 1027502.194 Adenosine 616955.8215 368820.1969 1922131.338 452669.5377 3197631.904 478454.3625 364024.4106 382466.9598 390955.782 352586.2798 372639.5441 435299.6689 1047209.171 341735.297 406218.0457 385188.2646 576765.4885 448823.3245 373860.6404 1236190.255 529306.2084 383337.1688 489647.7668 419293.0265 469264.5295 303953.2993 377405.2189 586870.5259 401838.0915 759231.9195 254972.1763 428367.831 294817.4853 325008.5895 430649.6289 187746.087 342636.3345 800340.9653 202701.4515 506857.6324 273553.3265 220726.4025 179288.0375 243189.8277 478106.9097 748406.3549 326513.3298 289626.0957 332452.6575 518861.8783 156821.0575 315289.5003 308239.6182 256630.8085 432960.0827 256777.3994 208010.8737 766713.3257 571154.574 349752.7481 438791.4304 147557.3888 165837.3346 171489.8608 22689.87364 29781.65055 20171.53513 16137.23252 17408.79211 14166.43035 10442.90293 0 22596.27001 24247.97761 25074.98274 27307.65686 22852.90837 0 680352.2357 219312.3662 175187.5772 147595.443 203624.9225 206334.2912 212127.5239 Ala-Ala 11898.19579 24957.4793 44369.24067 19635.29952 46534.83402 20719.89783 16049.9411 11249.39352 9149.718288 13872.01871 21605.76313 34850.63889 18446.97084 13338.65636 17139.84458 32837.78557 20331.07406 9071.889097 23787.43312 1894.689162 25014.61694 21208.14827 7611.544644 6553.516988 10075.73338 5663.128922 12731.35434 3759.411301 22498.16732 42052.82606 43608.07365 100249.6135 129661.7575 123134.3984 11971.78205 78170.78168 107592.7517 77265.53992 47265.02237 62588.83008 66751.32926 61917.32823 140477.3233 44432.38609 59673.45324 23839.26157 114639.0476 24142.57548 37203.10793 38260.45787 116911.6437 61497.53603 49670.32017 41578.19675 67146.35822 28977.80363 13950.37248 58377.99786 20111.76259 51410.5359 84550.43993 46251.45621 38098.67232 33648.51601 110078.9403 95738.52796 107825.5007 69446.09567 72476.66781 82643.07976 179608.5352 28035.60335 3470.007261 1521.534306 777.387937 663.126944 1468.310478 3488.32905 26343.64494 35816.89553 37982.89482 26703.75905 20737.29795 28006.28815 4264.370544 Ala-Arg 10045.4988 93416.99197 268116.7179 25040.78773 37137.52112 14484.63469 9463.14246 7022.461594 4044.572945 8386.089973 13430.17415 56095.39428 55847.43371 29266.59743 11634.37279 29172.13199 23829.15865 6359.208866 33258.38499 4436.851509 18442.26421 14394.58018 9279.591032 3263.002161 12864.10726 2788.103239 8642.689989 18870.82305 83771.55165 65811.97208 29576.50623 32963.56965 42368.46084 61076.96186 9539.670849 36736.10937 43553.50395 43631.3788 31855.8741 61747.13416 41360.52734 51472.23819 67267.43226 23902.50139 76584.55672 32037.25868 102688.5096 17010.16052 78159.82043 26662.98727 98757.29281 104523.0634 44830.43404 34843.27082 32093.75336 14185.85607 20828.92204 46724.81022 19946.66412 28706.60404 75580.85369 49523.46112 55014.99451 32469.17341 42015.44746 32302.29554 39703.60415 39797.93312 44282.194 44553.33457 173211.6699 0 1146.947608 487.6850085 0 0 0 140335.2231 71539.34613 37049.58181 18330.06245 30173.24287 28533.32962 33177.86567 41839.80826 alpha-Galactosamine-1-phosphate 21155.88804 11220.3051 15225.95786 19125.60897 1556.326908 11377.21148 18057.73813 25850.11065 20996.49449 30078.28994 28782.62654 10139.80604 10030.63513 19315.40573 23785.97294 16422.74427 22002.70525 12048.09997 10851.98337 2106.363088 8438.621693 17286.39818 22758.026 4644.137983 17149.07465 2519.433867 18159.32849 32430.45496 7911.047379 31039.966 33859.10953 44774.16435 43940.57274 48247.74593 12437.13185 47253.03313 4698.017312 35480.46188 42062.18148 16886.14776 44220.8053 42119.79364 35717.83206 25949.1859 26290.88207 2296.826262 27569.46774 36358.3543 42582.91648 46031.31481 48897.48528 45433.60619 16734.6434 37746.58645 44017.89174 26396.32951 10025.43642 274.0368454 30259.16587 30388.45873 0 15845.43626 7995.542342 0 15739.13216 2836.248143 9847.603516 5997.335258 25825.41978 18219.06036 0 0 0 0 0 0 0 0 30378.21457 29631.38621 18417.8375 26143.99319 40030.78473 33616.15014 0 AMP 121747.9698 62990.72889 141180.2528 1532308.128 64815.08058 177551.8742 298639.4816 319435.5802 463345.4248 521254.1625 455244.8876 89383.87227 8082.865408 1192954.42 844084.2444 307102.2367 1274223.871 335122.1102 51397.73304 170160.9337 99501.52607 341448.8144 388769.7203 202927.9203 540623.888 92480.2123 311564.0413 659122.8435 87473.07583 1018504.139 794043.7778 1314040.125 355367.7228 439931.2895 382614.1156 498089.252 1384621.914 340384.8667 831954.4445 1330086.463 995683.0288 703192.8385 125157.0938 268113.5701 404028.6076 0 109902.6125 352161.4181 73584.61143 571173.8043 102397.3019 76495.15789 256147.1975 432095.9192 649230.7322 263417.02 222364.312 1001985.673 1219906.968 340155.1115 209240.4359 4474.868574 35382.57243 144134.2006 766.7723411 8306.005984 10536.79618 11529.21411 7987.876687 5864.937713 29523.20786 0 2738.652894 8121.64539 8035.337934 14788.62395 12350.35236 517864.0904 166922.7739 346405.0807 399002.5288 495958.7631 457967.0268 557497.8488 825344.0081 Arginine 2923821.35 6489464.654 5806946.796 1416116.593 3587023.577 3535293.138 1565204.528 1892665.697 1390940.701 1994744.053 1901382.328 8473607.968 7738713.951 1463760.505 2078234.124 6013946.174 1903854.415 1157128.571 4044817.161 1057865.348 3702521.865 2409151.326 1805700.799 1163268.524 1066174.448 2686949.22 2073510.327 2110189.886 4856515.344 1481848.451 1166081.965 2103531.698 1544631.997 1411722.742 1549085.381 1962359.042 1649483.199 4268311.014 928282.1817 1128937.209 1115461.085 1403699.496 4316668.165 1270268.23 1948725.69 3791913.293 2963182.557 955171.9226 3318073.669 1282790.901 4538785.125 3128189.535 1824471.663 1145188.205 1275362.852 830097.4319 2187372.152 2241985.08 969425.4116 1136674.855 3043552.8 3203311.151 3048385.59 1792584.395 9012387.783 5187175.98 7530108.565 6467577.402 9144509.625 8116567.572 22507895.24 0 250753.0332 39842.09472 41772.80977 53839.43287 111424.0849 1550065.749 3786951.921 2922307.268 1363863.557 1248570.617 1305266.559 1336195.809 2764141.343 Aspartic acid 127239.4448 556.2188145 10917.02199 2320547.833 25870.63755 91267.79652 1332890.263 1430680.874 1816402.602 1685907.837 1967070.549 21911.38988 0 1883343.488 2862180.554 88053.67853 1788446.793 906595.9657 9897.657232 333440.3897 74151.86242 64492.73171 1039820.355 591648.8725 955816.2099 49994.89233 158274.9611 13793.00243 9624.0989 2184519.805 3136298.964 968973.6442 1028059.144 660686.3146 822072.904 2967772.653 17977.99867 142675.038 2536509.126 2497124.977 2571334.254 3044379.905 62839.87491 665521.2861 1341842.512 0 6297.606364 828015.5804 3044.76937 1607262.104 23460.37463 20798.33731 591741.8808 1421184.321 336322.2345 311648.4983 444255.3521 0 1581115.25 207458.9892 0 0 16299.08321 264623.3999 0 7085.39514 21486.23556 40442.51972 47371.52238 49956.13026 9889.406603 0 2950.095069 4404.187277 14043.06179 25395.30593 22072.22216 161532.5511 10917.83658 163363.1281 671809.1213 1348858.304 1369948.202 1503738.788 7795.776013 beta-Alanine 1074359.579 2284358.695 2185127.601 2254720.402 2492243.219 1722691.526 1928935.278 1604044.078 2418047.276 1822320.858 2333886.342 1588650.13 1634978.369 2380766.843 3096774.779 2715160.294 1969602.25 1221438.474 1115291.792 710823.8713 1441470.148 1195800.108 1451158.405 825567.0595 1093505.115 808652.6659 1160329.994 2115860.522 2170910.954 2677271.988 2819786.452 3606565.516 2861032.356 3332185.911 1349391.49 3428290.607 5656214.787 4158552.728 2564614.269 3439599.42 3250625.651 3487221.233 2210775.906 2244817.864 2313099.148 1378464.963 1876523.122 1224933.635 1527379.646 1717631.96 1353450.955 1401563.217 1312640.402 2223417.279 1863793.664 1474965.088 2112950.342 2560854.964 1821719.098 1743958.283 374640.5773 1306998.21 1304890.394 941240.7781 6027749.809 6511691.323 5968180.764 5166470.186 5257904.449 5324346.731 13553156.02 345697.7992 80541.52138 45681.43865 37520.7598 55166.80314 60517.14018 97214.8928 1839196.856 1953213.477 1753348.637 1686073.324 1829833.605 1770812.674 3063204.604 Betaine 16374433.36 36998810.5 97621136.55 42991040.5 59418800.6 32239485.24 30070287.33 22574586.16 38941480.88 29373637.83 44538856.16 147632774.4 48045294.72 98245149.72 61572048.51 80781399.28 42516684.93 59533532.93 84205002.26 30940826.02 30487372.8 25024185.37 32149621.47 27224195.48 16390894.7 19589970.64 22900730.93 3151973.322 123558566.7 84811475.54 65113597.57 80349862.94 91263138.33 65069647.46 39270658.69 132507125.7 3819240.504 92790932.72 39479140.04 48991989.81 40349148.91 86987118.32 40787727.65 43757215.55 198175517.7 56124614.2 37662993.62 44839863.67 25599362.98 32909484.23 83431573.47 22024516.85 22748982.18 32296186.97 21640376.47 50894031.66 40061217.76 2594172.344 46113959.74 39310848.35 7671565.911 59232937.75 61335188.81 18359240.54 98385197.94 92817606.21 103264099.1 103777370.3 94187285.16 94927963.58 5693571.57 13481699.14 2262100.931 2126290.005 2585178.836 3993638.481 3703596.037 23409908.9 51612581.83 48650344.48 48713783.68 47843956.42 47025886.16 54369692.51 4668310.3 Betaine aldehyde cation 8112789.238 2766841.912 2386864.819 1691848.601 1770064.669 2598203.934 3210370.84 2260160.375 1957319.822 3524754.197 5861675.001 9262287.208 4262705.408 2095659.349 3898507.183 5932731.775 3099620.444 1591990.134 2608657.244 1854811.454 2174421.569 1962167.468 3022265.671 938583.588 1498866.405 1233490.062 3551518.278 7415481.04 4245046.398 3058086.685 2815822.369 2731849.79 3239108.563 2005826.077 3051281.94 2526122.074 3883951.105 1929434.387 2227561.061 1530538.657 1897216.68 1824661.632 1404546.949 2020792.064 4819354.434 5284322.052 1080436.399 1918801.809 1411986.288 1552923.703 2832847.319 2242510.566 1570205.765 1429936.067 1111131.666 1326270.882 4464386.804 3285414.496 1361776.29 1306017.706 2427488.11 2675661.791 1944977.15 1519153.177 52742.60017 55884.74786 48397.90045 64162.46023 47570.19521 42782.26416 121477.1244 161361.4679 28825.68178 40517.55724 50275.16278 56669.44433 50016.65222 146700.787 2077743.005 2349905.718 2232715.363 2308660.706 2480004.907 2605252.532 4214108.393 Carnitine 59466012.41 99636470.87 101565858.8 106493989.7 60140692.28 88019359.17 91514963.94 80713426.67 122487408.5 107282532.2 104450422.7 60097133.65 92562261.42 123187707.5 131921137.2 102484918.6 106366561 61032072.34 53446618.01 49684465.02 54028145.7 56111430.49 73446156.34 61718750.45 50026066.11 50219547.34 72907245.86 154438.9768 100381179.5 117887483.9 146636032.9 142066107.5 120508010 112471177.7 70939630 124649855.3 207621.4917 144656791.4 79113260.43 79965837.22 99680562.88 99311780.86 74555500.05 76967844.79 82776458.76 77714010.02 74254008.6 64016201.01 62819925.09 79416486.79 63403814.19 68623857.14 63123224.48 62195799.22 68451072.41 55481802.66 89994535.12 107528.3907 60044718.57 53236786.67 635828.9395 52149112.91 59915872 57587153.7 100268868.8 109487772.8 102374890.5 100357467.4 100117200.8 104991329.3 832505.4435 177887.2468 13834839.87 19825791.59 19703014.31 20982073.31 22262298.06 43791668.1 75016494.23 70571002.08 72199762.76 75360601.96 72082390.47 77276124.05 285574.34 Choline [M]+ 364069961.8 393556050.4 299079369.6 419116624.5 223946156.9 323785234.4 339526830.5 316171030.8 390193954.4 489619652.6 416528717.4 263276257.1 307362791.6 362704341.3 453349813.2 390622028.5 418058364.5 193820216.5 164985160.8 179875389 183052301.1 219267760.2 311450004.5 154833282.3 221055861.8 160876628.2 335177836 636295590.8 290779162 344750434.9 387407885.8 411540174.7 390671161.5 376988461.2 306503160.4 371612815.7 632825040.7 361861838.7 293102499.1 286503295.6 310810088.4 293358937.8 198609417.2 236835439.7 190975888.4 334760559.2 168941926.5 160869940 171315314.4 186960571.5 173993009.9 195586945.6 162563493.1 237065965.4 158173474.2 142892983.7 470335739.5 293601698.8 190995395.6 157156946.1 189520959.4 115492784.9 126304591.3 127012195.9 35966595.71 30733426.03 37449539.35 36488196.75 38206817.08 33284190.56 88892089.31 723752.984 406938.6938 460956.7583 495236.8778 455223.2505 531000.0082 0 229104096.2 245251051.2 247527843.2 247120557 255555344.6 246671448.5 463030183.8 Citrulline 201162.9236 538231.3207 536890.0709 605166.3473 678693.7214 483748.4153 331662.4339 242425.5172 492725.1054 390926.8369 307753.5252 372531.6008 271031.7781 520954.5773 656553.6557 1099570.9 332572.7073 213818.3434 258528.6186 110504.1656 445444.6041 540515.6332 228005.2516 98902.53094 145579.9645 131746.7678 418679.9737 689448.9402 1661736.141 359420.6856 650905.7848 1698502.04 500569.0975 677553.5144 235489.826 777958.4295 3037726.926 1292782.654 459230.6657 367911.5143 574176.0218 652894.3494 597241.6416 250737.7649 433659.3996 179564.4901 412851.6368 244378.3987 727344.5669 271046.257 371034.1731 1013510.637 149725.7966 271375.5416 388575.6516 215834.8741 677299.2565 930569.0222 271811.561 176762.9281 348245.7539 143338.1962 185923.0609 99193.79725 2989459.984 1817637.943 2249149.721 2467312.47 2429487.434 2358060.455 12376490.24 15159.82705 230602.65 18170.96101 14361.58703 15744.24123 97118.39793 36245.52119 992984.6342 455850.1433 351397.7337 301152.2593 336982.2346 326013.737 1346380.845 Creatine 46263803.72 48898288.22 55774483.83 60607418.27 34198763.75 52311807.91 58166918.79 45789877.5 82442214.47 69308374.34 77398301.94 49416746.1 52647629.52 101281978.4 89249199.08 86172765.92 67572731.13 39511415.58 28425502.63 12028507.81 47116408.29 32542458.36 55558497.47 15859070.91 30193027.81 21856938.27 35014055.68 64518273.72 81653956.1 63252417.82 73546090.23 87426167.71 71921144.94 72908272.5 41440277.49 89233478.59 154822452.8 103182958.2 55500155.02 59657538.66 63547505.89 65903088.67 51146725.99 39864106.41 70192831.29 29736385.43 40080766.91 34343315.15 38049664.8 38061363.63 28776527.87 26483628.48 21833861.12 39564483.51 47319140.74 42762739.9 58641088.66 61502877.7 48750588.48 40707540.15 4213034.688 29395472.07 28327583.07 16182006.93 27647481.96 28308454.77 28158625.53 22500176.74 25830193.39 23581180.45 67459008.35 32111.06646 42404.53192 49243.30969 37435.74209 56697.35371 53837.36152 287761.6844 47792709.52 54072666.46 49509436.37 49059991.42 47667084.62 49365706.37 89611175.24 Cytarabine 2224707.733 2251920.451 2772265.095 3331448.22 748184.3773 2272362.435 3653975.372 3638163.99 2520952.203 2079234.708 1903922.098 1287895.656 1724502.514 3361266.429 4612169.873 2663533.025 2808693.791 1578550.071 921940.2312 606097.1588 1185386.451 1045992.072 2056655.596 619255.0813 1878372.144 511157.9675 2614355.086 0 2358479.555 2007856.971 1829552.694 2693904.992 2282058.129 3006128.089 2938611.974 2083671.435 0 1504769.111 1538703.433 1058704.816 968574.6533 2268877.215 1380860.218 1608528.024 2813103.226 1135419.54 1320712.453 1595623.417 1742550.509 2145085.879 1936398.906 3923566.435 1676339.505 1415750.4 1070697.899 1118797.332 3216903.859 0 1790413.966 615129.5018 0 1376194.695 1095124.77 1026129.822 2122.603554 0 989.2968096 0 1379.786221 1546.398294 1580.834513 0 1774.543878 2105.254096 940.4355941 1950.307695 0 0 1370099.137 1947349.018 1553307.556 1761686.958 1693015.352 2473573.593 0 Cytidine 155561.8621 117729.0555 89332.04978 139628.3443 117588.4114 192099.8007 171559.9909 209707.1597 230063.0961 183627.2201 220287.7173 134769.8677 127787.3358 108334.8682 169789.2039 166640.3999 151432.957 124777.162 129578.5774 126641.1896 133303.7717 108425.379 127031.4452 104471.0945 104644.9484 70245.18775 104067.8159 0 132457.1695 387858.3568 293926.8311 359571.419 272305.8543 300930.7041 134224.442 272110.1683 0 242087.2418 237764.7611 215950.2463 130225.4565 387614.2948 191216.0092 290791.0026 231003.8225 90614.48761 235934.1214 237649.0929 166749.9002 172072.6836 277059.2472 361530.8348 283080.8401 293726.0212 98997.96341 111271.4796 119156.3343 0 88259.48955 103701.8325 2302.59173 148969.5399 159590.429 181444.3119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178884.4622 223393.1098 171148.1697 203630.5783 214108.3266 261259.671 0 Cytidine 2',3'-cyclic monophosphoric acid 26296.90497 58673.09086 41398.61613 30207.7147 61428.75064 37763.76709 30050.95355 17868.20589 4133.798921 32813.03171 3651.254766 10777.9609 12378.82185 16119.02883 7970.814108 15685.18435 31748.65163 16744.1547 759.6467818 0 9764.113511 32575.95896 20158.82852 5205.396365 50739.96654 19233.56623 52194.92296 44756.17379 22144.54017 137242.4863 52438.71451 96291.65278 139800.5699 151480.6523 30196.81177 49946.42663 170979.578 84260.72981 81435.30087 167164.024 81620.55426 88484.00808 97406.26171 179320.2427 73950.70855 12834.48565 100593.3166 127835.869 96334.46229 128363.1344 86990.0931 183685.7684 137024.1519 107262.4473 83788.23936 95982.26318 57640.06478 148214.2031 75093.14279 112953.1398 147798.8713 77169.90687 108468.8836 90382.34538 0 0 0 0 0 0 0 0 0 0 0 958.9664055 789.9923982 0 57269.82247 59398.91986 61072.12016 59472.68324 51184.43173 67499.39389 124441.9323 Cytosine 290075.0011 630618.3402 521371.9661 381691.4635 654811.3574 406467.0858 369267.2575 358562.6455 425277.3649 358433.0358 530473.6225 303458.9847 433113.503 405495.5189 463314.1091 473967.9486 407953.1767 190202.474 222776.7487 240505.1599 233681.8564 316738.6004 324823.9901 352129.1068 492108.4838 219809.7396 384685.331 183055.0308 333150.0979 1575979.514 698988.2083 1900168.176 1237685.502 1934502.352 318980.6038 1166240.101 204060.8431 1277278.737 1310659.004 1410298.678 1509690.261 1338755.052 841384.0826 688717.7443 552787.4798 392989.8292 789796.333 677327.0853 967598.5291 978556.0512 721147.6616 827552.7437 648200.9863 966676.9643 648089.6504 511278.8929 441626.3387 139472.5296 711001.696 704927.2646 242116.1041 475645.7338 447088.4227 331300.7773 87680.1491 128285.3637 76264.83871 90206.86181 71922.97824 64768.13746 178732.3362 492414.471 51960.93304 59463.23458 61169.07553 73374.88471 77964.18433 153231.8557 663282.5385 703559.3696 661105.8324 584255.3962 611162.7982 701989.215 202433.4697 D-Ribose 5-phosphate 66653.64645 17961.40786 13960.91513 152646.6228 5051.467846 91026.87934 129996.0096 233641.489 163857.4217 137801.1901 146692.3819 14777.76788 19262.96257 166298.457 173319.8076 59603.70052 225279.7889 164928.813 20556.55046 119307.3106 37273.94675 46467.8077 155719.2895 141426.1072 139896.5911 45991.19188 111456.8226 129354.3283 20253.99502 177423.9023 72143.44375 32321.44989 74128.55258 81590.13429 189344.6865 84764.11146 81739.09352 45930.30949 85016.56337 138405.7452 82533.69464 78398.62745 39190.19047 192833.8239 189137.272 989.3079371 9172.182225 102638.9274 13075.86141 170091.6384 23143.25609 12086.60105 141881.2976 178351.0099 77387.89859 75929.35498 94646.13279 100213.95 112692.5252 82525.95419 18256.84111 3251.507686 2081.473899 118604.7951 0 0 0 0 0 0 0 240810.6058 0 0 0 1214.616355 538.7251825 0 15752.45582 43667.45124 88249.90706 127115.6416 130851.902 148999.6911 164628.347 DL-Homocysteine 377708.8238 556826.3636 844353.8841 861630.2603 354631.5077 512242.9962 895667.8289 567087.8374 1017263.327 764789.3496 836166.3366 491522.6941 612242.634 1263373.456 1261374.847 779512.2585 916147.0077 558768.4611 280838.0779 170536.5512 304157.022 243924.1063 765782.8599 207236.4037 460577.997 239492.4051 503087.2055 996675.8644 852659.6638 947088.7173 755390.2127 405363.873 410937.0474 550924.0543 504518.2022 789200.8561 1580614.867 588429.6488 644085.617 910923.9037 622020.6132 777828.41 443208.3031 386808.664 884429.5568 162811.5291 488757.278 419490.0751 274806.0981 467948.5281 270623.6601 310856.3248 304272.7813 587136.8054 353882.1226 485389.2011 746818.1998 816686.8478 589084.1655 346776.3079 279959.1385 259635.1542 348397.2503 214773.0062 268855.9674 159542.6157 205204.062 322067.623 312115.6993 300746.3841 813416.9689 0 0 0 0 0 0 0 558012.1072 501497.2519 542756.985 579873.0771 586268.7139 712245.4302 1115096.587 Ergothioneine 50450.51274 232556.6852 434078.4529 354734.8581 176059.4815 195423.641 243730.6808 234907.2915 312400.4214 322770.1458 353171.9128 159112.5749 144256.2215 446828.0735 407319.7886 281686.2683 446334.5019 206303.1236 118030.516 49357.379 112874.0045 232694.9546 266916.606 125325.6952 309198.0614 106889.5829 329067.2103 404852.2503 369345.8769 832512.2838 625969.2277 1353072.9 766976.5974 1268528.797 338066.0917 1154632.055 1051508.312 875761.9935 834232.2969 938854.5483 981475.6388 662036.5254 405560.048 336860.316 525186.9458 139068.1386 253905.6329 378165.6251 395404.741 415961.9089 306769.6901 233717.8278 296316.0949 521011.9197 360447.489 383116.8469 239584.6386 927386.5273 468970.4127 624868.7682 135063.7989 184161.1233 207923.8426 120998.0065 24319.93512 20836.07792 25847.34204 29871.01743 32251.22281 28250.38612 15800.17544 0 0 0 630.6450455 1396.585533 1135.355567 0 299400.809 372241.817 342200.6646 339467.3897 364168.6777 371355.1171 401561.841 Ethanolamine 1538319.703 4183113.858 3051009.47 2903291.867 2546526.714 2010216.987 2062094.596 2218904.319 1915461.686 3369426.282 2188459.012 1866049.191 2094072.24 2498611.298 2567202.872 2162853.082 2621293.838 1038340.602 897417.7842 675349.8116 813163.5142 1755569.317 2330272.66 734676.2168 1390337.678 759221.4524 2054525.447 9362.986191 2271334.944 4586174.919 3285263.041 3675467.882 4259206.012 4109072.758 1786254.856 3241662.884 5689.756243 4332384.091 2805604.742 3563242.341 2886831.29 2821967.599 2156857.229 2693306.539 1679522.474 3690846.818 2222554.702 1497671.027 2581799.747 2669647.521 1975767.299 2324371.919 1583940.11 3225080.328 1662361.223 1391461.391 3642054.882 4910.251281 1666268.119 1727974.025 28321.06894 1474941.71 1555313.065 1052598.704 830559.2206 704451.3037 748466.7214 748936.2818 743859.7516 756284.7491 15185.40646 0 41138.68314 23916.41618 18898.38809 24122.63806 33325.47775 49982.40822 2258722.272 2165043.253 1961637.061 2099876.023 1988199.299 2280706.914 10778.3021 Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylate 181628.0247 329933.6858 551198.7801 408774.2703 137880.0127 524192.8964 710573.6217 363299.8314 872253.8788 417471.3414 898920.667 148220.6954 683662.1203 567164.898 1036110.171 713318.6623 477360.6499 439925.335 228756.1859 137011.1367 573958.5304 250365.4455 405163.8164 158533.4828 182724.7865 166277.3672 330823.4839 372219.2727 694863.7489 392304.0337 543713.1353 486768.7294 462664.1342 402259.8109 361424.0175 801930.8504 794176.089 745265.0265 322697.4211 317488.1031 395803.5121 448135.5901 363723.5359 224765.4645 720458.6248 242184.6228 309333.2287 251004.0478 233366.9838 372325.3712 200079.8644 251917.0394 255062.7178 262583.7376 364335.9572 363014.2118 164861.3557 290733.7372 415650.7845 269038.1071 254317.0075 339310.0381 312029.8278 221832.7073 41716.70499 18340.51397 29479.99805 27801.85213 34947.98459 45816.75975 76212.97138 0 0 0 0 0 0 32973.62131 333794.6572 319402.8119 363625.6751 372490.0271 362171.6646 385028.8756 385139.3701 Galacto-N-biose 36018.97829 294732.8606 128400.9098 163063.5253 18946.30173 88247.14432 94037.40747 129688.3574 114684.7835 150004.5036 83510.63988 33131.31258 93000.32014 138982.0517 208934.7216 98796.44107 136802.2574 45773.1273 27601.55922 5912.343288 22625.93961 69568.24303 72181.99424 0 116212.6727 47514.96866 124341.7461 214329.3629 117434.1361 412952.0683 613245.023 675759.5776 622534.6403 889690.5424 165419.5608 1007254.61 1125154.758 201694.0456 530963.0796 330748.3293 1110887.71 562982.7681 244769.2277 106835.2506 741516.1881 69584.04465 106982.3321 106939.1077 374808.2455 285096.1027 142361.5488 345500.6714 84672.83686 165870.4102 304596.6791 246547.3534 164991.8565 659715.6903 458611.2527 211505.3989 424103.8088 344875.575 138539.7234 61373.0615 3250.164878 0 703.1509952 976.0479771 5513.683088 3713.488869 6251.853286 0 0 0 0 0 0 0 185875.4282 282193.1649 258718.6979 319309.609 258922.2501 344133.0803 409585.6131 gamma-Glutamylleucine 5110.122549 22849.56988 34944.48683 24608.44638 5368.008912 22682.96447 25190.72644 20220.7564 30859.00666 19944.17084 26257.89126 8492.206226 19721.48424 23952.71226 37383.86401 29630.45905 27787.22229 12257.23911 11248.49356 3449.039854 16330.58822 13140.71756 14397.73008 2817.296976 7801.310127 7422.649908 12749.96879 27736.22037 26052.12018 13940.71127 33420.1526 36947.84095 27208.10089 26253.14598 12664.53864 35489.42018 48030.16397 36827.61738 18922.29119 10365.5154 21034.84094 20518.45531 20172.31975 9861.489143 27368.48562 9226.061442 11875.96739 11598.02709 12335.70142 16313.20203 9579.355962 11154.47015 6859.262086 11879.73359 14684.79327 12940.52182 18205.69036 0 21975.01677 7579.410948 1790.679861 9356.445309 7645.318213 5455.140955 22408.74932 19174.45871 24828.38378 19783.3077 21757.06447 21175.3473 0 80747.9119 0 0 0 0 0 0 15045.90314 16641.26468 13812.28094 17657.90725 16981.9259 18063.77353 31640.78501 Glu-Gln 18413.0469 102645.512 137169.0286 362198.6494 5028.386727 55024.05346 96550.26254 118430.6839 215657.1567 115099.0607 111756.3172 29629.37187 18728.6522 277296.6678 458192.099 131597.6375 266680.1473 113551.8292 35457.06977 4936.98304 17666.36656 69325.77522 134616.5419 3323.530026 118121.9609 13222.74753 108163.926 252622.2462 223542.0027 49590.21031 196791.3663 166527.3232 146959.5033 140003.3841 232488.7588 225727.4518 266288.4562 73594.40701 94534.19838 18700.11295 145154.7902 126332.3464 46013.75522 8943.212826 93835.46893 2376.378859 11700.36568 23159.40788 33172.05525 79146.89589 15763.6244 37194.5998 20284.37266 25272.95326 37374.57353 41336.01638 244983.0776 124602.2105 126379.291 15636.8227 29411.66379 6933.457166 23482.40363 3607.080212 89269.61225 57893.32153 54548.29067 50796.80903 65549.745 61117.21551 184971.935 0 0 0 0 0 0 0 46189.84566 48321.30188 79117.79148 98553.38888 108629.6456 117571.3782 185132.7917 Glu-Ser 1079.372192 1483.530666 4525.031882 1159.42389 0 6350.617551 668.6279773 2352.550509 1654.736286 1193.728807 24698.59069 6677.947785 1877.033599 1465.61561 1536.278757 7608.614285 0 568.4294637 86529.01287 5457.866917 7695.787863 2709.411013 1075.246961 0 1380.762854 2714.350862 1780.472318 7658.30843 14627.92307 7317.472014 187509.8834 202179.5471 32745.25779 36801.73147 896.4568741 162109.7412 35131.73268 19870.99083 150291.7391 19246.51221 48521.13378 125146.582 315735.3024 23986.55414 11361.77578 0 143849.0682 26485.84393 36189.9748 20858.5733 208095.5609 51168.56599 9816.410932 16914.81786 31284.38142 9608.099628 1406.600612 94831.01064 3632.166379 13374.06425 70860.3383 28348.74551 45806.08701 36837.64738 3784.071294 0 3250.54666 0 4653.450214 1254.893328 435754.7868 0 848.5729734 0 0 0 0 0 9708.294146 3199.464817 4868.881695 2316.24194 1536.163876 679.3857465 51081.24811 Glucose-1-phosphate 22850.25137 4637.400736 1213.105493 81569.21597 5420.765757 25148.28217 72502.61254 93404.43169 127424.8334 101801.657 167703.2053 4872.127756 2139.767777 118170.8586 145237.1183 54237.61504 116613.6647 76998.44394 13858.78611 68092.59669 25572.29337 18527.65544 51925.58182 25262.12972 34563.56261 22149.41912 17277.00347 44686.43087 142.8109645 118360.2176 90601.82055 57896.02022 75860.49435 52467.00154 30021.20807 72394.71796 129364.4066 66699.40398 79930.02421 74169.68207 43387.59667 73043.53816 31033.95298 71180.07314 53685.81195 0 2593.132032 52253.42058 2319.824282 60300.19494 33621.87615 7752.947663 34556.64308 60260.78028 36715.30028 34418.93415 41480.26385 38581.12791 24792.45809 22047.78723 17765.16291 0 1276.703561 39376.2323 18541.18333 11246.75848 20250.92314 11606.79018 8669.235741 6268.778739 46448.75774 0 3270.903887 12324.64248 4217.693504 1798.480651 0 0 2865.266382 28946.96935 47057.95663 55743.27645 55432.65635 69789.40785 88649.93039 Glucose-6-phosphate 33757.89629 10166.77113 7944.54255 132592.0091 14030.02329 79001.43733 105891.9232 148826.5059 236108.156 164163.8298 277985.0599 9598.692915 20526.10766 256580.5614 257097.6686 60728.33497 244261.2171 135447.8547 50708.0119 92953.90683 47784.56785 24153.35368 92557.87855 46496.40517 64118.7915 38731.85081 26392.50054 83193.90781 7414.609264 213142.3934 127232.539 115277.918 121706.3836 79562.21271 40712.83917 114163.4657 193901.7083 102172.7097 134199.7335 128164.7767 83200.64521 125326.0612 45890.60064 146071.0753 94243.37162 25044.78938 27328.91746 100868.3881 12444.89068 113503.6724 40961.29685 47311.19684 67499.51136 98291.25422 70281.01592 63938.68879 62775.85022 77293.67126 54835.25267 47232.45477 19294.82842 18005.19684 4095.883604 71483.78911 34392.15242 8717.753135 5672.317333 3482.460196 1940.303038 958.4114484 18134.66362 0 4592.277268 6529.828646 1708.506522 723.4112116 506.6705172 0 25941.25313 51628.39676 72924.38437 105074.5281 103285.9899 110233.4744 193122.7866 Glutamic acid 4279599.713 12332027.47 10971327.01 12496707.09 10592446.67 8218808.759 8786692.779 7480151.175 8542983.678 10595948.02 8970068.725 6564524.989 6051710.425 11576152.55 14077130.6 14567819.57 11318149.17 6204049.073 4262139.71 2889845.072 5024257.634 9092798.93 7572292.202 4471853.67 8069448.904 4729390.908 7806653.529 40338.22843 10047827.19 17046061.84 15531809.71 20266721.68 17800023.42 21984239.78 8081876.563 19677507.04 77202.72528 28764476.67 18680958.46 25877868.77 20804838.27 24067740.31 14304928.16 12473386.39 10703839.32 5108692.356 10515727.71 6813201.697 10146056.69 12560966.81 7233387.954 7407754.444 7512695.615 15659531.82 12467335.59 10800969.12 11919318.84 2903.364347 13201197.92 11815985.21 0 5449087.809 6356674.741 5412117.665 6546590.411 7494418.908 6903719.674 7455790.716 6754362.826 6602532.728 144041.8011 20780.38332 230119.1934 180803.986 167939.6692 174654.6871 172376.5481 0 11763822.76 12025375.26 10048824.1 9559336.298 9825729.341 11795408.39 54631.23103 Glutamine 1026313.035 2872565.561 2903721.955 4261499.96 3124230.647 2293801.001 2067967.809 1395866.645 2751802.11 1661901.699 1976229.829 3336610.083 1503951.066 3384325.875 6465632.228 6482255.324 2887230.166 1473088.786 2144114.166 634011.139 2718444.117 4282917.401 1866734.516 1070622.374 1773792.398 1682490.58 2174826.926 4069303.209 7604996.001 2643759.087 6163595.571 7279053.905 4648997.658 6912389.043 3557831.877 8194021.348 14171505.14 16049674.24 4006521.435 4091982.059 6897668.05 6771213.411 4486755.654 2218040.759 4958910.704 2295620.734 4036890.766 1121711.508 1891624.278 2146640.212 2611166.839 1998376.686 1957413.914 2581961.955 3336995.709 3913758.344 3391169.534 5314529.995 4145342.677 4022684.395 2804109.563 2389587.37 3396705.841 1632013.902 29421310.57 40179582.87 31015554.2 32223922.12 26951713.13 29007684.74 73841229.43 18765.04442 51982.24552 10564.899 10394.87046 18238.22371 50234.83074 0 5414600.752 3612372.403 3477615.647 3046000.089 3742085.144 4018654.527 8743857.894 Glutathione (reduced) 58980.25631 72355.56881 55007.1 287711.3639 112724.8899 76866.87033 95213.00659 137003.7235 431708.7327 129572.7806 297892.9895 22640.25766 21601.04412 155787.7164 457087.1133 219152.5484 160868.137 94688.70428 69436.96028 236757.2863 49492.86523 63414.60264 75418.67911 772539.1475 91662.70918 37595.274 36923.62667 1685.900823 174236.1772 498157.2816 779293.5571 774633.2202 469104.2847 447854.5604 88852.83672 1008842.543 814.0705758 303566.1946 502526.4763 819154.9425 668610.5957 988384.5735 329104.0825 253156.3828 313626.9257 0 173405.4813 133446.9394 80364.1905 375364.2719 68455.56551 132200.8644 127850.6619 508534.8032 391789.0904 247531.0809 57403.84177 0 350689.1504 301403.8516 2563.606083 33055.5564 102630.5729 136111.4001 3828.499661 32024.31396 27516.23516 48080.23619 15754.55064 22875.31895 7389.482258 0 8475.073497 10620.15923 18873.93095 38317.35033 40933.80768 0 43512.75662 94588.43327 136678.0321 156885.2498 150488.2825 162798.0336 4796.361325 Gly-val 25823.83487 42892.80126 60750.80208 83617.74863 24907.82514 38076.14275 35236.40744 29692.02332 64809.49061 44698.08205 43316.7683 27186.45178 29254.4402 46600.72492 67697.60294 57223.48101 49277.21919 33826.91563 21312.2242 4196.124299 31825.76392 37348.20014 22455.2423 5733.639548 26927.94402 17236.98403 22493.7036 34125.74425 36362.39176 39280.20702 81734.73201 119069.4823 88938.55101 89525.01372 34498.22433 86027.28935 143194.8686 107223.201 62025.37314 65358.99398 66816.55357 83240.81169 62220.09698 40845.4349 45247.44897 37675.29402 37391.13572 26812.51942 27323.26987 30288.41369 28147.69735 39217.91921 18644.70841 29174.2292 40943.77108 32019.79196 56781.89799 66371.92769 44163.32847 31036.85797 59814.77745 25049.77056 20505.49854 11315.51057 112973.6783 123762.4153 136516.853 89766.79394 120040.0358 117951.441 303996.1108 99042.71057 3547.405193 4869.875492 1410.944548 0 657.6376509 1388864.207 45102.20427 48608.3154 49516.53561 42455.26878 33130.84865 42553.03046 79276.75949 Glycerol tricaprylate 14112.93622 1717.46233 31213.35273 17913.26194 4774.494413 51355.17073 12802.45615 18153.86534 82299.80981 15254.38376 180384.8722 2096.945221 8912.75173 9894.505386 267040.9187 4343.515444 10770.2412 4160.566601 21096.885 0 4411.44838 16581.98097 2823.549271 6850.653779 1217.372583 8050.862116 8985.195903 4918.21664 4563.15034 3660.892009 2991.087414 5592.770629 27722.80725 16385.89213 44220.52302 17462.25147 0 2302.508796 35501.10256 22249.69933 10479.37295 3126.242707 0 117169.5365 0 0 15056.04211 4359.861405 4867.872018 0 2716.070017 990.7778389 21258.10309 18677.3586 234253.4676 75334.79436 7390.641384 0 16624.69829 0 86266.25521 155049.6651 105957.7021 2691.2271 3705.172641 4564.750143 1596.484269 55420.34265 0 13450.46571 3163.711447 0 0 0 15427.21994 22035.0162 0 0 8677.461012 27174.2929 1593.9948 6272.748664 13444.17707 0 0 Glycerophosphocholine 1915367.194 11481543.66 8839665.084 13492200.33 856692.0169 6489049.988 10206840.43 11395294.09 10529251.25 10330255.33 7306202.668 1103054.365 3925200.62 11593997.77 12076131.16 7582185.375 9358630.561 6314182.664 2328516.833 1707287.179 1689923.45 2732026.513 5970747.877 1213792.784 8033107.993 4693577.544 6695831.462 13818653.07 6518795.527 8415994.025 11190453.53 5604725.576 7393673.868 10434025.34 7105074.851 7710235.686 21396267.91 3565358.836 9579027.366 6536295.136 10415862.38 8891368.434 3959994.478 5740727.323 7439507.787 1293051.991 2909717.852 4877422.186 4894517.778 6246335.522 1541676.8 3115866.569 3653298.505 5485476.13 4826713.586 5086192.25 10029226.73 8250696.247 7298232.294 3294796.495 3510541.874 1386905.036 1936472.417 1624218.247 414463.0476 518454.4561 430195.8049 548176.4713 448080.2841 461310.1632 542581.6193 0 0 1100.376185 9054.968105 8856.205465 5922.874944 0 2685972.427 6581963.308 6087118.553 7631303.071 7428500.807 8129552.249 15138680.94 Glycine 429454.9694 1933022.786 1358337.778 2467338.714 864711.0573 1208518.13 1117219.957 1088308.702 1732218.907 1525119.145 1443155.224 629133.1421 856853.2063 1982377.229 2118423.014 1802498.248 1406995.141 695305.6779 502882.1965 314275.5984 545062.9557 1130671.176 995019.3103 430342.113 720238.1226 510172.8465 1055714.913 1544173.833 1711029.726 1785829.692 2555889.346 3464704.694 2313001.914 2294065.975 1421123.844 2603759.482 2807946.404 3438298.636 1643529.503 1536888.54 1658462.443 1894485.057 932989.0626 667420.8783 684847.4637 821859.9194 684800.9463 619703.4128 885981.3471 867406.5939 662999.8194 622225.3661 445094.0504 957444.5251 1002554.753 851936.9047 1507393.499 1116794.886 1187239.518 807182.9234 374478.708 415269.5297 541942.0328 393691.4534 985879.2611 1147940.607 932974.9383 927330.2067 877834.8772 882818.5228 1677800.533 23042.04141 32712.404 15882.75797 12680.44922 21063.76966 24003.77426 0 1101987.841 1192149.292 1021552.295 1138829.008 1083204.927 1153449.11 1456923.463 Guanidinoacetic acid 177851.1875 495880.4331 328894.4161 302334.4349 521537.6767 335295.4566 255963.0335 270692.3482 301310.0381 321260.0886 369064.5361 290006.0474 308938.7621 277506.9557 410508.2764 507941.9231 398841.1039 242169.3374 215850.9314 307944.0577 270899.962 347205.7567 280416.017 665206.7357 233506.943 231203.1648 257461.137 355798.8401 317158.6702 780960.1113 623953.5121 1730042.707 1175883.715 1119630.597 271621.1647 1273346.402 1660747.664 1831106.348 713326.6817 885335.5442 920703.2049 1012084.092 776917.1654 517229.1168 380955.3308 488918.0223 637763.7443 395019.7771 505616.0842 521581.9622 522167.2024 344102.0307 423490.7549 635073.7336 535065.3377 381816.741 272859.8699 1135949.96 473113.7691 582191.7054 656544.1716 377981.8351 388378.6878 348324.0153 576743.0216 1134382.212 765249.8713 522965.6598 611174.2925 664005.6527 1556294.814 2363611.854 76479.25168 82105.44626 79954.49489 130230.7637 129575.2976 2772839.661 398088.5837 441754.2838 402190.5184 400841.1479 397006.9237 440473.2058 765973.837 Guanine 233717.8702 201573.3618 218738.3161 171456.3213 138399087.3 252759.8869 236082.1124 252910.0472 216984.393 178502.1186 216456.0476 212592.0616 287482.9797 151070.8662 227221.7084 241474.8092 228893.4292 190716.5119 183109.0426 301585.539 158002.4455 188519.098 209637.5894 491662.3425 197174.4698 207726.2029 303741.3179 87933.74354 189162.6432 342955.2956 298102.4683 361173.5185 282244.2021 257233.5035 322211.7119 396468.6696 105718.4962 431304.4448 281300.6516 324460.7201 330299.7577 306648.8892 506043.1717 318736.4413 165634.937 295752.0779 383992.8195 185195.6883 219733.5412 301509.8983 227309.106 183630.6758 264275.0419 317901.7406 242976.6063 198988.2692 189995.9789 61972.0573 170353.9355 218439.73 165339.4405 146218.5961 165120.7412 214956.5403 61127.30552 148542.4875 74479.04456 103367.9943 56591.03407 50362.10425 126617.9002 1168515.886 50774.16476 42485.4655 48024.5228 83513.80543 79177.09151 896411.448 261910.911 236250.7635 238756.0196 238566.7101 240144.4755 232377.7102 102569.5114 Guanosine 5'-monophosphate 9780.965718 142.2102567 1607.272033 195034.8019 0 22338.94291 31910.48544 35508.71221 45300.4337 86942.92564 46312.945 1427.14632 0 158089.9124 100775.8329 29045.03289 172685.111 34959.1781 1106.096569 23890.10036 689.931717 50742.50789 62020.50006 37912.45344 89332.28832 11676.58163 26150.51267 86251.86635 5028.306053 252424.7565 154153.1181 146128.1101 87333.02835 90702.83343 66723.2588 97287.63847 239217.3328 89479.39194 151438.1418 279670.0425 150551.7824 134068.727 23250.183 54392.63722 41757.46792 0 4952.930292 59388.97665 2487.188148 108095.9542 14660.56366 1930.017458 44180.32155 115105.0569 94453.53902 48867.11757 36701.29078 158934.2392 162636.3511 97612.85466 12949.54927 0 2911.082828 26894.09931 0 0 0 902.7033314 0 629.2241334 2941.087466 0 440.2708421 0 0 1737.080008 995.7626695 70797.80237 12464.67804 53688.08674 66203.44924 78346.8171 96003.84158 95416.9496 135039.5265 Guanosine 327364.5105 279461.6669 226142.1549 182119.1129 287109.3415 518239.3839 484579.2785 424770.4341 377951.0959 415893.5685 331567.2236 245555.6608 382750.6452 238441.8539 452369.6431 347014.2426 387064.5183 364840.5525 256498.3911 179142.549 208820.0678 363850.023 355385.9925 169059.8287 388428.5353 284967.3304 389681.4499 0 365124.1128 333548.6573 321012.2171 183186.882 370715.9054 506871.454 569368.6475 344985.2093 0 519996.6543 275289.5137 266996.3919 387067.2909 406446.096 405556.043 407483.5397 556545.209 369752.3116 352690.0114 320078.1152 369751.5298 427337.9113 347015.414 366883.7009 337707.5489 423577.5529 324784.5381 405535.746 434222.4821 0 329820.6011 270519.6883 0 284606.1723 222136.4842 237413.1132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312948.3944 353005.4717 349406.9957 385196.0912 390794.6038 437176.6613 0 His-Leu 33840.92492 22656.02929 19573.84666 25467.42967 4830.548561 27540.09971 24147.13113 19732.23733 16094.13546 27352.25447 25388.0335 59269.29175 32605.56412 17150.3541 22469.3942 35851.57483 33297.99571 15935.17692 22485.06797 1108.17526 29071.18031 14255.92122 21650.85908 0 10379.50121 1638.356367 17164.38604 22348.58028 25888.22759 13091.24634 28948.97213 41446.94582 75547.15557 60714.41842 22567.70914 47739.09137 42006.91549 31349.54284 29334.61878 18802.56281 39250.32898 40463.92884 43932.14244 25188.50849 63849.6628 16079.82365 35281.50976 28883.55829 32549.13947 43793.10682 88237.54787 76007.32198 52289.46805 13846.04634 35511.19367 20317.39759 29793.83281 42209.82398 17476.33978 28559.44175 50495.1487 37860.53823 28245.2034 15304.19624 145546.5657 106374.981 136208.0249 79428.01985 137903.5224 134454.177 212060.576 0 0 0 0 0 0 0 19268.65013 33457.31323 35698.98817 28111.60125 25691.42645 31522.42309 35981.15423 Histamine 1550808.753 3628811.095 1436345.655 2222508.936 885421.416 3125293.962 3443809.05 1854341.79 1501451.129 2305540.151 2679751.449 3103635.038 1731730.23 3191135.246 4695988.269 5487130.997 5071407.033 4060469.39 3147583.726 1308281.829 5461046.13 2038716.114 2628144.34 1445058.75 1254053.316 1240775.743 1846172.957 1809297.497 2380034.49 1731306.548 1883614.123 985720.6679 2501441.332 1065482.144 1457318.401 3302637.384 1992997.681 2275866.246 1134913.801 1337151.486 1047037.583 2212221.106 2441120.028 2881149.731 15114028.35 934828.6868 562370.4751 1957510.761 447360.9289 2375015.306 2165828.228 971437.6778 1763940.725 1237855.701 2065645.717 2010971.216 703776.8818 2172848.334 2124947.565 1066035.851 530411.5149 655016.9785 726251.8273 1361515.595 18749.53706 238562.5373 43361.55963 30950.03 80763.57783 24817.7374 41150.71546 178670.9897 25969.24943 29987.53121 28217.72633 52461.82572 57345.79635 868619.3958 893074.2986 2413544.526 2450180.668 2062095.82 2584453.078 2468312.386 2549237.334 Histidine 353078.2841 9369.047323 15805.61454 496743.1153 82294.08258 235243.3708 363272.5629 382785.7392 503023.6081 494445.5674 527579.4662 175185.6389 16940.03875 530972.5125 794033.985 374159.5291 476726.7763 310050.6937 94441.73531 265024.0564 200374.0985 160393.5728 347451.6002 345724.1582 286251.317 140955.2789 299795.9848 813498.7835 47146.65973 741365.128 811514.1054 860623.2242 862473.5911 831304.9745 345311.5002 998838.9201 1369412.338 379901.428 765022.7999 767054.1658 633509.6841 1014039.589 243927.1708 637203.9139 647584.8587 4301.959669 87851.36823 418883.8408 21141.54676 509260.0553 148852.883 76650.66113 477642.824 588756.5315 369232.8233 453505.6176 591947.5904 780135.0187 377620.7105 351045.1206 447649.7315 1447.751597 25599.89349 481915.0022 165915.4401 843490.1653 3430133.693 2604334.373 3799931.252 3677328.744 15734705.61 0 36085.38342 24934.17027 26167.40204 31265.20739 67672.56871 524420.6213 239136.7181 410151.5194 732801.3662 538324.4338 501242.0434 557637.6696 1415440.004 Hypoxanthine 59749748.28 93168627.23 79428174.91 91115052.48 293021036.1 118371109.3 127762413.4 146467786.8 166062146.9 135157930.1 126881249.2 63851469.36 120451269.6 98481568.24 133212055.7 115707122.6 99740666.01 78775866.18 65793624.38 87857014.51 114475551.3 77306899.25 121587977.8 114038580 101623955.8 75978860.82 95804910.99 130503160.4 91045444.51 182043059.8 150644695.4 99791568.11 121807768.1 128142559.2 107227129.6 157565374.8 228116660.6 209421873.3 125233887.1 151398637.5 110988389.5 144622982.4 106884937.1 165293502.6 130986674.9 93640896.85 108735068 75527470.62 77878269.66 90767765.86 70063340.05 83715161.26 113971324.1 149549937.8 82426368.25 77372084.79 92525600.18 151176881.7 69681803.5 75658195.71 67425116.27 73579595.1 69803933.63 100761323.5 2733577.866 2217810.192 2705754.691 3633891.501 2513814.833 3632493.147 7340525.406 0 110180.4423 9589.52898 18444.18391 46843.1087 36900.08995 0 95943337.09 98189702.3 103607513.3 94209825.8 104860411.5 97758690.09 124953361.3 Inosine 3567186.068 4420010.901 4379761.572 3503224.523 5930720.009 5261714.797 4583007.641 4253788.059 5149143.889 3873700.281 4177391.986 4256016.137 6437088.412 4098693.255 3906279.375 5015455.647 5269246.267 3513073.348 3682644.433 3565778.024 3171668.27 4125681.841 4045045.323 3708641.317 3561235.939 4790040.385 4144680.816 0 4112438.937 7001540.052 3504861.151 3484515.83 4692922.88 5088202.589 4492516.798 3988568.071 0 7267900.322 3765808.425 4726150.719 3303476.528 3514201.692 5705856.837 6647194.228 3473239.852 4732426.93 7403976.489 4258289.409 4249535.028 3757857.917 4091683.628 4321239.779 4337846.821 5831644.705 4411724.712 3802703.068 4293592.616 0 2015094.528 5104900.353 0 3733548.555 4418934.315 4250605.128 431.2615665 0 2723.619612 0 789.2295257 2147.893906 0 0 0 0 0 0 905.8028021 0 5425703.215 4486208.982 4642432.614 3721440.546 4509743.723 4537393.329 0 Inosine-5'-monophosphate 2309.354456 0 745.6703491 16237.63387 0 3453.486445 8809.819272 9455.741948 13075.66124 16024.40655 18625.6949 0 0 30596.89732 65898.657 13754.62605 48549.10601 7316.039594 0 5277.32151 831.0040169 10004.94877 13260.46718 2613.703249 17439.03485 990.389058 8224.795545 25303.26565 2118.362639 71600.83842 43333.13131 69815.41263 49196.89862 49041.59106 19643.90758 67030.87177 141084.6929 35552.02392 65053.37171 187662.0316 86815.47895 149090.1617 17541.01701 12561.68381 39411.86217 0 1438.490682 21795.11888 0 43234.97449 1177.085526 1631.451222 21744.24915 65626.77635 35771.58587 27928.49422 8043.145485 139275.9158 106073.2045 77170.57477 2308.661832 0 0 6309.210326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6357.790583 21009.02171 23921.33276 31697.29635 33230.51642 30638.68385 55164.91067 L-.gamma.-Glutamyl-L-glutamic acid 22546.13487 124742.798 94530.41085 131102.0192 15860.02633 117068.3926 121218.7131 117139.0064 147427.6749 194230.5114 190685.7062 38699.60927 32340.30365 171278.6243 243641.6503 213697.8787 141885.5869 61146.00338 60866.30108 9969.426871 51612.62349 105144.2778 81899.34485 13448.19103 66094.04948 15747.44942 119829.603 1393.517068 97590.21259 117301.6205 192612.5597 662992.5587 223945.1277 184920.3738 92340.32614 254764.0546 249.0269561 193285.5053 173283.76 80543.67051 153685.7467 193555.2006 119483.9731 47775.58431 58103.32537 4155.093336 29226.85918 53066.96821 72100.71149 80321.56975 50649.40528 56938.18079 16521.77471 62726.94401 59001.22384 29396.51844 99111.24313 0 79129.33897 28623.61778 0 6062.864365 11910.10423 6274.684117 8247.590207 4146.732731 11515.62424 9361.315642 16355.3482 12135.84942 0 19974.24776 454.2922065 0 0 0 0 0 82632.3415 82007.67397 102745.0778 94124.05299 91157.61031 86819.76216 0 L-Carnitine 26406.96618 60146.52376 181338.8673 79735.63268 101919.6287 48164.03901 36358.4398 33329.00637 76061.089 28482.13716 84683.337 219605.4363 83904.41237 279768.9227 105552.4843 158742.924 55882.96712 108544.747 132991.4257 49425.86174 47900.6586 39112.20911 60798.42124 29113.90293 25433.65178 33395.33955 28981.77079 1431.070945 189675.4025 168004.328 152875.072 149190.0898 133819.1401 126019.5655 65837.33815 214207.5849 192.2313345 177822.7364 64682.86763 108665.1531 76121.24943 146173.4366 73845.68911 88618.91789 264970.8118 52186.50363 65364.72793 90102.75534 31179.79874 56939.23238 147240.7876 28240.27847 20219.64907 85011.24122 34428.16114 89205.71347 80829.56494 454.3510522 75021.36085 64156.11761 2381.503046 77156.96125 94920.67431 40424.73874 164799.3689 171777.9854 157224.9115 181317.8374 156664.7917 121775.133 4244.152607 30319.65411 0 1774.765686 1574.574518 7147.03484 7576.275264 0 98615.58085 81589.11259 84742.4163 76589.45391 83506.96557 237434.5629 0 L-Proline 84308.81574 164793.9186 198437.3481 90052.38837 127226.4274 89958.06459 72157.29824 72786.23605 107993.8492 83104.42005 83274.38222 140269.6023 171369.6307 80319.9412 162285.3537 163175.9865 76064.82847 45688.85878 68397.61091 44366.43986 84460.42683 59879.91126 52723.58104 118997.782 49708.22985 73204.50186 89784.01628 53056.92175 103493.7458 256661.3011 216904.9435 280925.6153 237485.5171 288706.0249 62709.8363 162922.7058 220177.6929 239972.5834 307169.4789 374813.8226 234540.8744 298706.7458 186025.4942 276651.2283 200542.0197 111212.4908 212822.0504 144462.814 286195.7909 163759.1079 223464.3865 440897.0269 130544.6015 255113.8392 185009.4878 129973.8344 157238.6211 163337.1658 107180.6973 192661.9874 206035.4224 224839.491 243537.414 135813.3844 619149.8983 547105.3695 656666.2587 587451.1186 639602.9408 680408.1394 937639.1083 546067.2711 55009.73852 20269.77702 20450.2524 22278.38602 25241.49795 2369250.175 245831.8077 190042.5067 154589.4076 152851.5646 170113.6904 176597.2723 158188.7253 L-Propionylcarnitine 974719.4305 3657117.668 2525122.674 4224199.73 1296390.639 2051218.844 2203593.112 2062434.353 6836797.463 2520480.986 3096898.715 1508121.316 1622033.658 4477392.603 6305033.943 4617787.598 2749587.605 1438712.593 826714.2162 401510.1588 697085.2582 1232336.374 2061501.96 585348.472 1210158.097 636662.1235 1673685.862 0 3002318.306 3456712.118 5411185.353 6551009.567 4456675.367 4031783.139 1972805.688 4674073.636 525.723574 4043207.235 3357933.28 2520093.834 3150311.297 3569614.963 1814701.765 1937804.68 2175861.378 1030216.33 1089618.204 1399746.906 1547432.881 1669633.391 1490980.787 1215146.811 960614.5567 1824478.722 1394186.281 1090243.287 4812797.563 1792.954825 1939461.482 987862.8026 5734.222288 535106.0355 736825.6153 593707.2312 990761.0195 998735.562 1037425.14 1013668.138 1139063.023 1062775.914 8574.086931 947948.2402 12288.32376 23670.6959 28790.14007 25645.374 30535.68784 109322.1955 1935701.064 2127469.32 2020457.752 1978696.916 2081855.919 2316233.948 807.274899 Leu-Leu 12141.48898 18512.57779 119451.0107 21388.2768 53729.54866 15040.99003 27292.26531 8434.198899 16384.11988 20991.82748 28765.44416 22304.83081 45964.58655 28371.50218 20704.49771 25365.89911 28306.66205 11118.08195 44026.93435 11100.42971 15380.55445 20549.70356 18816.36581 11340.72083 18863.52186 14962.51341 32068.97763 0 33393.2838 79565.11114 104298.2277 106570.5465 88343.47821 95243.55613 21311.26469 107998.8421 0 80779.23632 84878.66275 74073.25867 69006.04423 88238.44446 160389.3163 76593.07038 78486.56004 20569.44585 199611.0289 48424.40685 63657.3387 59218.81355 156142.9538 68001.12617 65946.14524 52000.17679 67630.65454 36606.19656 11149.56058 780.3428385 26404.98819 55351.82959 2330.918869 83156.17633 82115.13888 57253.53967 619642.4404 402406.5521 412395.4415 333905.7309 415977.8953 433168.5582 0 42053.40503 5040.960929 0 0 0 1268.744336 0 45101.02076 40773.39825 37496.62108 33458.20798 29020.6959 49931.26722 0 Lysine 668221.1734 1397982.361 1263172.991 564058.9081 550365.9948 640766.1838 448217.969 592628.4836 658668.1843 669793.1076 680810.8158 1171224.071 1280467.858 569510.9801 798797.6652 1045590.372 665108.392 362373.7831 546401.3753 329605.3562 585961.4319 369641.0739 554180.8244 314722.8864 357003.9069 279209.3769 478146.6322 848846.3699 858599.9199 818112.344 672310.0856 938836.6815 773668.6832 726882.6399 444519.687 815401.4023 678225.6431 990568.9822 731420.7384 864992.2158 786020.7536 959500.4339 824036.3081 578337.5689 877117.0582 598657.7702 612426.5831 441749.0313 908516.3994 660247.0188 800282.9022 997906.9964 565912.8541 721863.1903 496436.9011 390621.2829 601880.5199 498181.6666 469527.2355 487264.2859 595228.0558 850269.2599 704776.3818 457174.248 4210286.411 3255281.338 3527383.139 3047809.952 3926014.083 3470638.215 8945239.915 106074.0041 48490.92578 22375.56762 19522.04538 25308.22865 33745.29046 1323247.974 735150.8991 668908.9265 543128.2735 560703.5359 578974.6787 620854.603 550544.5926 Methacholine cation_Methacholine cation 780784.825 31934075.51 24147182.03 25932979.07 4342465.318 11395743.73 17781637.82 6759847.405 2366049.824 6027280.883 6901216.228 4689119.709 4861883.332 13803468.62 13786121.3 10273236.32 6780672.359 6817791.251 5866346.845 4421019.545 13026865.99 4757925.2 1919973.376 4689258.755 4247487.351 5779763.038 4216141.697 0 7645631.841 9387587.865 11667131.44 40868497.61 15851986.25 15038032.4 7369512.946 24106856.81 2596.579314 14533888.15 14016986.68 4913955.377 16236084.89 17181143.54 13863526.12 5790536.984 2987805.9 4276976.074 6571958.771 5295231.767 7867366.33 6891655.746 3048799.561 10944306.17 5608209.774 8892174.787 11734544.66 3762023.591 31224660.32 0 5651887.766 6392444.212 0 2992849.926 3177459.327 2739878.162 686538.5396 512625.2033 583657.201 480899.6846 641246.9414 178396.0621 175033.5102 33768.12289 0 0 0 0 20978.22745 0 8852068.286 10250390.74 9902826.115 10148971.12 10736039.94 4533528.538 0 Methionine 361389.8362 592983.111 635607.9216 608682.0722 253120.7446 437826.1311 511487.9675 514821.4722 561647.1023 519529.3501 630405.2437 644073.3494 605467.1237 597393.3343 829647.2776 585570.5869 436815.1793 345122.4852 328496.3781 174832.2868 419408.6825 290746.3471 413566.9763 142796.2379 354127.3176 145518.7072 381309.6002 1150.758079 530242.1499 699913.8266 611623.8932 852957.6085 708145.6598 907612.3329 418313.4692 926833.4788 1082.029406 751023.982 755687.094 700047.9388 912662.0702 825932.5966 802957.851 681714.0488 1133677.935 479920.4196 579959.5117 378738.3542 540767.8661 623690.9737 763668.0485 742600.8748 689901.6752 546633.2011 517925.0626 478758.9493 586283.194 785.4364602 624330.1256 503550.6143 0 744081.7506 557959.198 477713.7077 1207907.729 966345.4828 1153028.921 971022.4584 1215778.044 1192729.539 0 29938.97898 4143.032752 745.7449525 0 0 0 0 524536.6592 529194.0566 643034.7064 561963.2308 535503.0697 627650.253 1275.089014 Methioninesulfoxide A 127519.425 40269.90558 106355.4071 139679.639 119052.4139 87354.9341 88335.41695 100390.6683 125188.1004 130227.687 127150.6516 137113.6365 10812.52194 141897.7399 112238.3371 129193.3462 98060.80232 55621.05285 65265.25985 59314.35446 96293.60074 98369.26727 84804.97404 62712.37038 71545.76148 46658.91429 87036.52319 134695.0261 83598.13833 106594.9127 125914.0835 148028.8699 100844.5219 117867.6958 80775.06665 127213.1973 221966.0269 193845.4783 129479.5448 95141.77136 122428.5933 104618.3642 97137.9249 93031.68737 73824.43721 2343.741896 96650.69752 57455.09961 73081.62484 79236.9434 90370.55844 71521.71971 61864.24425 86563.0434 63889.79716 62836.0491 127758.651 109627.9816 65686.119 53460.84954 139353.3371 6635.707955 52123.78255 54406.03604 491940.7583 463372.3016 643762.6528 695225.4335 712519.2832 753972.617 1841194.281 0 4047.687475 232.8441075 0 692.1527024 0 0 136949.3182 106854.5816 132411.2872 119314.4039 168469.6293 164163.9754 236467.3688 N-(2-Chlorobenzyl)-2-propanamine 1206688.872 1914808.093 2448850.058 3027353.48 1101417.829 1811977.881 2106021.254 2206618.892 3027069.316 2607390.054 2192813.67 1054166.429 1799873.118 3336290.621 3600766.631 1959403.05 2603209.93 1468802.582 871292.6096 865520.1571 956004.3612 1320030.384 1887300.096 1053014.267 1229797.148 872880.4499 1657920.352 1044.802499 1940520.145 2404451.449 2800843.162 1802137.893 2455917.812 2072017.938 1793563.482 2235110.836 1236.396993 2707868.421 1556943.697 1565576.51 2275620.648 1882194.861 1143596.411 1582404.429 2084784.045 1478048.496 1157559.225 1230486.072 1049867.267 1743555.098 997693.3048 1208253.13 1326511.386 1096960.423 1094911.057 965763.1933 2453382.381 1180.701501 1720877.259 1014820.056 4827.753839 937345.8008 994389.3815 1037710.639 4468343.221 3383106.882 4210350.386 3502175.801 3992236.994 4987475.772 1356.168109 179656.2665 61707.46386 99588.60509 98210.59168 152876.4372 203112.8361 37251.2803 1305556.674 1365313.196 1406065.798 1468873.525 1683030.287 1823562.765 1768.236024 N-(Octadecanoyl)sphing-4-enine-1-phosphocholine 216010.5666 125439.5441 170333.7375 176129.0276 83975.70699 224736.932 238474.4423 185976.725 166617.3434 200719.5979 120218.6371 252990.956 254018.4769 154629.3041 158423.9839 208361.6422 388530.8418 167601.6572 175777.1798 207156.1404 158256.6695 126520.0032 202576.8922 172273.308 204596.8372 171145.0241 256717.4897 442561.7074 160510.6834 146452.9284 139730.9265 128128.1352 147482.3366 126764.2976 226827.2956 119004.6917 133921.1631 90289.8321 99697.16439 113345.7056 118045.7752 76699.20702 154287.6577 193043.9558 136497.9916 132679.4531 167932.9624 130924.6277 125993.6663 142133.9139 156301.0562 155074.9479 147203.0149 160561.8883 164470.8456 180366.6305 180778.326 252975.7385 135263.3321 134429.9817 435173.6501 159364.8711 140343.0051 228723.4117 51302.50827 25701.8006 39829.22914 46585.1338 45583.4669 70506.51936 98503.96346 0 0 0 0 0 0 0 181855.0606 148110.9353 151180.2249 158501.5626 167400.7153 159000.4644 239688.0241 N-.alpha.-Acetyl-L-ornithine 23753.91181 43048.47521 55775.02917 26944.3924 51081.81454 23855.90444 19892.39974 23124.96085 31902.34222 24112.54801 25943.23901 40614.07385 48120.77522 20532.33298 44856.09689 43027.8596 24321.67281 14183.15781 16879.09722 23410.72118 25850.02946 17958.18974 13490.29096 59416.35302 14032.38605 27779.62287 29407.11102 25397.15034 29602.67278 75647.65485 51167.00714 75389.69476 61098.35459 72653.34909 20070.62457 43764.59748 91901.14089 66951.66019 86575.83726 99466.76257 61441.94229 78267.20961 52246.57849 86410.43182 51248.31239 44741.19648 69326.59107 39393.7141 73631.15112 44820.13521 53595.77463 109404.0882 34664.51573 70994.51406 48435.43713 36691.23674 44231.51848 64158.23972 29417.77894 51511.22588 58938.6595 71430.68295 72948.45699 44099.0542 154554.8001 146372.9771 166618.8692 154939.1535 161408.3616 173893.3769 564020.9215 778525.4168 18926.59852 7632.35086 5618.738729 11256.41242 9971.068974 1049095.865 66847.93103 56253.73003 43284.50748 42363.00943 48604.95655 45462.37892 74522.61966 N-Acetyl-D-glucosamine 43367.9775 30916.00491 35424.90628 214391.6443 26995.01779 61953.48473 77632.58657 218260.3833 167515.6868 109255.2068 117721.8231 42175.17995 48748.55832 296633.1023 329104.1484 51532.90769 184045.4717 128484.2107 35699.42569 62813.19994 33241.63018 26939.87984 181147.6489 38633.28529 84775.7709 32711.81306 49975.14958 179494.1186 34547.33241 143693.2454 114481.3947 105086.489 108741.2012 85576.32625 102418.2223 89641.18251 300732.8162 83595.20279 99715.44037 88024.51922 69990.80347 79792.40753 59657.88096 108770.5652 210321.7677 1648.166625 54094.94726 53200.98892 35875.83193 115386.5578 50523.28897 78478.49074 72926.22469 76588.66511 56208.22724 44006.13407 70235.04583 122416.0281 87621.14297 33068.3614 130861.2655 6080.125188 37685.10979 45478.28537 0 0 0 0 0 523.9979506 1470.543733 0 0 0 0 0 0 0 38334.92085 53183.97325 52872.17555 66345.11767 75910.26945 96260.35592 144789.3131 N-Acetyl-D-lactosamine 3967.99616 27247.14858 10278.93592 18094.82902 0 5757.512134 17352.76128 22399.42724 12825.22015 16846.66708 9448.158655 1063.239831 8257.17943 13094.53947 20068.90798 6879.720206 15046.92448 5056.87721 1965.864161 0 2193.233413 7815.323502 11056.16531 0 27511.69987 1457.926446 17262.11191 26774.57289 14370.86334 66316.47663 89408.55495 99960.19743 69064.56434 104519.6677 22132.21197 113213.5731 187260.9895 41149.96489 99160.51498 73034.69831 150984.0533 108886.8157 24509.76399 38922.72819 61799.57164 3612.503828 32565.69708 18677.04317 30726.93181 62523.80062 15152.23448 49831.23805 32435.14768 48473.35366 37066.91268 42308.21308 11151.21249 111282.3899 77963.3951 40604.6195 56561.20319 22118.66692 18893.47401 19202.02348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59370.54442 32559.47606 62486.17612 47183.56045 70380.99388 71858.93514 90379.32264 N-Methylglutamic acid 16393.3272 154145.8204 108579.4338 168154.7315 74730.07002 85041.72089 76141.32617 68192.91482 88115.72117 82961.24998 55244.5585 34094.34627 33795.44679 95816.33483 111829.7437 98541.28 76300.4275 55999.49511 46057.9565 26795.42876 37890.40331 89020.53874 45624.57991 28679.20281 73183.49964 39897.40176 56352.46078 87526.01573 80764.36077 85849.85802 157141.8285 197509.0681 112409.1613 140391.8235 76204.10241 136944.3987 257611.8327 206807.1537 136024.0092 111457.414 131780.6088 143035.1786 72918.52536 48677.05008 84058.36536 52331.33016 53813.50343 48722.81235 55955.91588 72437.95061 42793.63883 35680.44246 35582.15239 65454.35389 65574.88299 52604.56167 112866.6903 93933.5145 74249.70494 48386.5169 6717.578686 31835.43192 31710.1868 21422.60384 48843.62793 46742.70705 46748.20004 45800.91028 40887.00505 40522.03419 63225.21083 0 1396.527894 634.6879704 329.5891927 651.9631907 514.9426889 120334.6211 62080.7716 77088.88778 70237.59027 70809.93793 76468.95762 74281.59962 146658.8807 N-Methylhistidine 14819.64503 10674.18406 14386.61499 65885.23957 49281.48723 16318.05522 20836.51392 56727.2067 87919.01845 65179.14064 74905.49151 18492.77848 18924.43969 98725.62296 160417.4981 16877.21984 98862.96091 36676.72373 12402.2667 34071.20116 12120.46177 13139.23458 64596.89757 82521.48974 23451.48999 17002.55683 13805.40821 21673.9517 12801.98289 71066.14983 120778.9213 20829.42622 31287.82608 16639.49395 37779.37941 111898.7784 20417.2978 23508.13176 81438.62377 61524.15505 53712.8612 100464.8095 18548.2813 29204.12873 65879.25967 37346.88458 38127.21958 20578.46207 11583.90651 53250.52933 16252.55356 10612.43025 24655.37234 35109.7419 17165.98265 10890.90921 18487.34087 8424.850228 71941.91544 18225.99374 19236.15077 11596.0372 16958.54779 30117.75689 11641.76428 30724.27981 61243.05585 129961.0702 312975.2495 319632.351 179741.2926 228091.5781 9158.755225 6153.200619 7549.106528 18461.49877 16976.56439 118755.9612 27441.93787 14314.79932 44832.85926 56831.75935 93321.0411 103554.3417 68077.93134 N-Methylserine 674477.2841 1032338.754 896819.7692 1019660.388 617123.1867 870290.8342 764728.6617 693145.4217 1067777.397 929488.1324 1084654.627 1124234.777 880826.4369 888292.8898 1281605.084 1280589.867 867070.6086 538785.331 565492.6656 404008.7412 730933.7931 597805.5136 555655.527 414577.3556 498891.8649 366982.6072 588892.3827 1010628.471 897177.2417 1295498.699 1253275.135 1861395.663 1635963.482 1702512.945 602839.5902 1743624.233 2471410.502 2108765.293 1408590.874 1782784.278 1565086.805 1953041.093 1316739.736 1193860.075 1145830.394 61669.58116 990497.0547 713960.8103 809104.948 881090.5708 934735.6791 784281.0769 688920.7533 1088879.208 847665.3452 761708.5469 1079170.75 1383080.258 832385.4764 823825.5394 41519.49236 817226.6491 678236.3476 502956.0005 3183925.247 3599919.974 3203838.59 3039959.254 2768519.547 2900072.701 7505389.698 295135.1855 86261.6772 28617.82843 23680.92527 41024.5605 59511.03729 258365.51 813393.6193 915525.2936 935801.3439 864013.2446 810042.9859 928492.6585 1601437.492 N-Methylvaline 338957.6243 385996.5032 413880.4319 198666.1436 492837.9534 300843.2799 295879.8368 242187.4676 278367.809 256183.4887 269049.1508 561909.5929 638272.2648 218042.0938 276391.5463 448116.7621 205404.2063 123927.5821 248967.8758 200473.8851 284217.3341 200621.7271 225749.8778 330636.2123 157136.9496 142369.7441 248378.2152 1334577.6 295344.6354 456022.5274 257940.2858 426683.2444 355437.2533 469450.8983 206571.4092 336707.8813 2257257.514 618444.5595 316370.6071 550643.8996 340405.05 332976.764 423060.0135 483484.0381 390949.9384 866468.5283 572427.8824 223365.4163 351575.0979 259856.0283 582170.2337 533128.2249 442627.3626 362226.5053 284155.062 215500.4788 268989.4468 1402583.736 204963.0872 367017.2078 2040954.181 919348.1556 606141.0962 377320.579 2174456.054 2100598.11 1573071.784 1685438.801 1220370.049 1482932.686 14405213.57 883009.5424 46191.98287 22189.39963 24423.95673 30556.30906 36726.37434 156720.1847 425852.435 356434.9153 273033.0521 267699.374 277762.2028 254029.3216 1967116.133 N,N-Dimethylarginine 418087.7706 327105.4688 210134.3561 369994.6352 100369.8964 316160.9163 344189.4039 331050.328 506255.0079 340156.6028 574774.0818 488389.9339 249804.6249 310359.4199 813833.7402 708785.461 386073.8805 233578.545 259455.1334 104832.5495 268717.0151 151515.6916 246689.3776 44300.89444 169335.2223 83981.5679 270296.7323 463662.9625 172349.7123 500013.5996 542109.437 1066372.474 787945.0124 812843.8337 192147.3215 889658.6266 1198073.055 537856.7516 554285.7297 566993.6922 823283.6594 833768.1038 691958.5276 347818.6936 849814.0221 87715.91734 471252.4341 218972.0497 169002.5999 611564.5754 714966.1349 546004.7825 388154.5521 382614.1554 529461.9297 284850.0296 266641.258 977227.6153 423832.388 343960.3077 843727.883 253698.5096 289918.5143 247723.7294 402980.6126 339367.4363 251680.0745 241391.3337 283192.7585 305090.5191 820739.0512 0 1558.054012 0 0 0 394.9961991 0 277387.6101 433349.9391 320015.5222 392207.8018 343772.4447 437329.9264 829608.3787 N8-Acetylspermidine 60583.86741 146552.2976 137889.6577 196038.7132 79023.15823 129088.7304 147720.8686 134763.9877 141886.539 143186.5128 122953.8564 27981.77205 100518.5597 184279.9056 174846.3579 133404.9482 127459.0732 52686.21016 22382.56334 38574.46017 48921.22852 88206.38075 130961.2494 160222.7604 160961.6627 34144.71638 139150.4733 138654.2777 105841.9661 256236.5686 159240.7399 283701.0233 325336.8638 365770.6169 201400.7583 300323.7698 181779.4839 174382.3911 154908.9177 364530.6689 423675.3957 209292.2994 113370.2993 122029.8869 144102.6993 46668.8171 48627.23936 105238.7199 66958.97133 176745.4194 34900.40305 55547.53746 111944.4805 169660.2211 123084.242 85607.36052 144071.2535 165841.1902 217240.8761 159271.6393 48148.0429 40216.64068 47678.91675 38996.44401 29561.71647 45269.19568 46311.12975 35086.95011 35960.46503 36630.0874 59095.43384 0 1406.062422 1815.54023 3065.295955 9126.368294 4525.911946 44686.259 64323.51418 127294.1758 125300.6309 118002.3695 122005.244 145668.1914 130189.1216 Nicotinamide 30842394.21 71066325.97 70130622.79 85102423.48 98018.91949 73522229.45 87659771.73 74712143.81 74454550.96 75185242.49 76371105.18 25977172.58 65915235.62 96382378.8 108230100.7 80213204.68 89306489.99 46987139.42 38636890.8 58341.06945 44730455.42 52479544.36 72730944.75 145927.1793 61147886.92 32107760.02 72502895.29 150599307.5 73916180.59 49820.90256 86206685.8 93519026.61 86093629.87 95839999.03 77159246.04 88123453.49 162505950.9 301526.6763 70004196.72 67897283.72 79740707.7 64699986.12 59765880.52 48187.44279 85257157.65 347671.3664 228566.0663 50323539.03 49890803.31 55785060.16 36279311.23 49019340.49 35468141.07 620788.7937 59826909.26 49948379.03 72554207.29 101433583.1 60902389.75 47301264.75 51943280.61 37468700.27 35780481.69 185400.2886 444727.9578 412650.0688 462422.9773 30412.63943 435636.2646 476297.7844 1554883.501 233309.0666 84289.71251 68503.38023 87193.22856 20717.69331 93134.31323 86800.83016 49780198.41 66639689.58 65461827.36 62579452.96 63647731.58 63940344.72 139363453 Nicotinamide riboside cation 27186.08367 67178.77888 48910.96666 15171.02903 30823.18631 177514.1033 118444.72 159952.7346 215883.2634 35270.13962 114661.2125 63135.13895 410770.9927 22660.81279 141274.4109 165804.627 29741.57231 281198.685 300694.5773 251020.3735 620432.3014 19296.58243 73899.28858 108520.9589 24629.74096 122489.5276 50735.54993 228.0056801 59265.8702 61812.5877 45829.00558 93591.62099 79360.49764 106929.7779 44294.27658 81928.77175 353.8804113 1833.777401 62188.19556 1996.767889 68361.47455 66281.15152 59372.52279 14801.68965 26618.79088 29201.92253 43907.64284 30628.96871 59642.3959 45166.5342 31120.56941 39260.57153 30214.40944 2271.099927 44883.65434 12544.86875 23861.82718 0 31062.09819 33748.84866 0 46712.10445 37505.03001 13370.72856 10066.08925 0 679.5963093 2303.303969 5543.722966 6700.348286 0 0 444.1968241 623.9578272 440.8109875 799.3247338 0 0 56025.95838 66103.26131 57069.57816 57792.49854 66176.65965 72918.34669 839.3632319 O-t-Butyl-L-serine, methyl ester 25917.48344 98739.35808 75209.75823 102736.0298 39702.82267 72325.17326 76477.07498 67389.75635 71342.25157 58853.5388 75378.00684 38812.47302 49020.13452 86424.69194 115602.747 90852.74734 78438.76913 48195.46418 34318.3942 34409.46439 41093.18537 44415.35842 46803.79477 22714.45687 44276.4622 28338.03372 46357.43086 873.1276336 63068.04211 59423.73708 96419.18844 97910.10745 88227.89503 86412.1407 54131.59569 83976.2383 0 64409.41854 66419.91702 79448.86317 105358.3675 91942.17471 57258.86979 50778.36888 72463.8801 29842.42293 43936.50888 40759.05014 45614.26094 60474.61129 43538.45615 44140.70776 34445.89383 46561.03179 52629.90767 33469.07852 83516.39512 0 46740.30027 30644.05638 4807.520168 20902.85764 31141.38307 23892.13634 12619.18836 7674.799692 13393.89234 10939.636 12798.35354 13581.28745 3598.747302 29670.26713 6131.262224 8999.371103 11348.11694 6539.726663 7500.791697 81033.62921 48423.1202 56526.02491 48030.50412 53373.80796 58412.6314 58716.67498 1459.174713 Ornithine 164634.1881 369026.3597 460524.7091 171172.9789 155771.1775 145745.703 126988.6186 134681.1879 227947.0209 156614.5108 149798.0962 279152.1408 352651.161 149962.7401 351121.1713 375101.2179 123478.5715 70775.59686 123452.932 106191.8281 176075.1296 107999.7627 92758.51835 19027.75965 80743.17627 131326.6427 186013.2865 177439.3851 217830.9242 560235.0576 511994.9313 670309.0262 555462.9829 665600.2963 119222.6181 361615.1398 502303.3897 527217.2646 762011.4159 875080.5139 540637.2964 744752.4167 455352.5462 643884.0063 465016.3405 104756.4916 419587.0446 295687.392 698963.4142 375977.5685 491261.3963 1097765.851 255354.6931 614952.5546 419573.9333 302941.9687 362359.4798 387064.31 253532.2889 434249.3491 357820.3269 542459.1464 543992.4585 295595.2262 1550528.575 1390390.706 1674088.236 1465352.676 1629782.183 1741003.454 2434342.18 86099.75631 119881.5439 35220.62205 25136.70792 27105.59293 38769.60076 4481127.868 587466.0041 444151.5826 338647.5308 316861.1878 381936.9732 402795.9781 611601.9344 Palmitoyl sphingomyelin 2346680.653 1945635.742 1806647.962 2321888.824 1449273.379 2535184.697 2226365.681 2144617.336 1743982.541 3003433.286 1755065.811 2176537.372 2046757.351 2139282.214 1877476.135 1983117.624 3417732.981 1635550.829 1239006.945 1833006.965 1336786.419 1683295.37 2206559.979 1327651.2 2245432.607 1370121.607 3312406.337 3629503.053 1384868.525 2897572.309 1783721.312 2208251.973 2470349.456 2899398.335 2677592.882 2055070.708 2670569.446 1748849.356 1697233.488 2229544.018 2170644.674 1669395.582 1988490.9 2018888.269 1499282.373 1526424.634 1867596.301 1330487.513 1417639.965 1963534.68 1743010.517 2112595.155 1806048.454 2153377.184 2080189.534 1774175.378 2393693.122 3173897.799 1654509.211 1799460.595 3647997.292 1360885.423 1422478.766 1692803.652 597094.2779 404877.035 672561.3097 678924.586 610904.6164 763981.1911 1248685.659 0 0 0 0 0 0 0 1676703.943 1871248.119 1967725.139 1856250.13 1770453.556 2060406.674 3684689.745 Palmitoylcarnitine 323997.0237 582255.9137 439565.2512 522234.9711 3455.573305 355619.2703 495609.2487 439133.1017 317065.5204 451276.8899 228436.4588 280665.7808 374613.4646 476340.6164 478932.2676 569983.6155 625785.7926 268208.3097 127660.3898 0 258579.6478 563926.7536 381720.8791 0 617064.4538 0 798144.8816 81231.71775 787923.4536 2757.52702 664932.5982 1058108.115 1210723.015 1303488.343 822616.3974 1057183.831 432709.8214 1831.98835 749330.3738 1197.257205 1222925.175 315043.8609 389332.6799 2416.516624 473382.6429 0 0 415087.2852 637880.0781 625590.0839 188917.6574 322375.1169 239054.4169 0 819953.4784 423491.4768 786526.7911 312005.72 739781.641 1453.919122 87118.09274 0 0 0 69365.70365 13424.6292 45475.3746 0 84356.75689 94744.80177 28542.84537 0 85989.10187 85562.16189 100868.2685 0 0 1215669.943 0 665087.599 710467.0062 490068.3584 647692.4094 228388.3356 216180.787 Pantothenic acid 2122142.274 5948571.729 6817101.039 10369271.73 2973932.992 6501088.701 8163960.995 3162577.222 1695728.525 5208085.94 4126377.514 3356892.859 3850952.951 6437695.082 3749908.086 5289469.751 3626358.162 4589464.251 2230686.882 901423.7903 5045378.802 5401444.424 1647920.391 1914782.493 1988613.784 2627233.501 2978293.68 93415.26833 5231349.242 6123590.019 3749162.079 9086593.285 6315918.47 7114527.552 3922141.941 9101249.761 7584.399926 7514605.105 6461237.217 4809281.751 10444146.71 6905363.242 4753906.976 5327898.028 7118161.121 2242775.372 2446059.59 5541697.957 3228581.435 5328843.041 3663000.595 3935115.44 1720099.843 6495777.719 5399867.503 4041578.067 7075780.899 7095.414974 5087646.819 2980547.478 0 1846493.888 1508589.192 1021052.652 1180602.667 801698.8745 694476.764 1072211.27 1263800.886 653818.6206 52725.12009 58623.96931 642.1784894 0 2324.011428 3878.287884 2367.909152 0 4713014.064 5545139.845 5176615.733 5323786.736 3049152.709 2179069.731 1992.854353 Phenylalanine 375303.8899 376056.0904 407733.2888 427087.3055 462502.7679 360528.4682 360214.4747 350241.2614 430108.7487 385529.9058 516014.6536 669081.6363 585312.3807 381071.9445 549044.1387 570073.1626 359386.1203 298396.3575 332338.3155 266750.6515 429402.7733 214369.7264 319367.4993 277531.2648 224782.8231 177438.9992 315408.8563 29184.72705 390117.3917 571603.658 463746.1161 600546.9458 651512.6087 659122.7343 282659.6131 695916.3876 19700.79919 519671.047 567913.8001 525533.6395 630847.6369 594135.5551 554319.7672 605070.5467 762136.7599 528488.3 604781.8952 322180.5652 417850.2939 478806.9601 601616.8198 608554.4091 523527.5334 506840.1865 417091.0854 328206.8314 363577.7628 17092.15685 321932.7908 413457.4205 39738.92934 608404.1238 511841.3867 430656.3026 2162680.239 2223451.337 2204628.748 2051314.334 2370880.997 2438598.3 326174.7696 318647.4726 77505.61556 21215.63914 16115.51397 24463.13253 36213.4997 122702.6109 420634.3601 477549.1013 428609.0512 442858.1847 471760.4983 498170.8022 41713.14379 Pro-Leu 53749.45261 49633.90402 64281.60683 60277.01503 26902.69331 43743.82136 57438.87379 41023.18168 59917.27089 75949.78613 44971.64583 57787.29575 41356.63328 149655.5368 85878.38784 75781.87531 71672.58948 35254.88399 19061.8898 9338.555562 41453.21364 22648.12534 55988.53789 4187.427732 32198.62267 15756.66847 35029.60619 50094.18912 70369.08266 53098.02615 47716.36193 49796.63593 53548.4249 55314.66421 42840.27796 68690.49539 96565.66334 49830.44094 40496.26179 48442.71391 50521.9855 49643.6528 35600.68502 26014.32678 70138.76865 28194.2563 26537.50703 28672.05685 37437.59634 44930.46369 28096.51972 29483.41587 27014.18756 32829.93377 35922.51383 32713.08568 80327.38457 55191.42815 43453.71268 30974.8949 21299.98519 24911.68397 21851.75016 13717.80782 242843.1583 192041.3794 242222.4319 196538.2619 219310.2267 233459.2172 451945.0648 0 0 0 0 0 0 61771.43267 34829.37809 42673.02299 43372.28253 39261.67591 40748.57558 40381.32641 68657.21019 Proline-hydroxyproline 3423.482819 9418.694691 9015.748089 9621.427039 3660.006077 6265.888205 757.5870644 0 2499.341266 6196.94225 3902.547005 31096.60064 6194.463504 7033.674916 15610.86213 31374.22018 3621.493603 5248.396572 14148.81862 0 5133.709166 11114.96198 3557.708562 0 985.7112599 0 2439.423914 14130.98732 28713.16448 4542.696975 28905.39337 62165.44106 32877.09486 36359.71422 2871.120449 43552.39506 51273.33959 51907.52929 29952.67939 2028.909022 30579.33207 30691.69816 13464.90078 8022.83519 32796.16973 7063.862652 5833.344321 2754.753928 10068.68178 7108.074801 23566.38544 17941.52049 2934.136015 2635.102907 15096.11344 12875.66066 11111.56667 24395.39158 14380.9998 9301.099041 1230.207181 7440.493865 2744.664271 0 240999.381 243336.2961 230701.5733 227179.3981 213733.733 241474.1818 472781.8525 0 0 0 0 0 0 0 30367.56303 15798.62242 17991.25078 9660.618434 21210.03409 23438.80825 47603.88615 Prostaglandin I2 354974.4263 310604.8716 268094.4591 310912.8689 724443.7974 327116.5227 373604.2521 371275.5262 232365.7346 404869.4733 293067.9638 171146.8043 239872.5151 317152.6351 375878.3643 319622.4609 339040.4615 162742.428 143347.5726 242773.3913 170941.4205 224154.4521 304719.8815 476844.0207 219370.2327 153846.1407 309211.1746 413485.6184 187319.0216 416009.2796 185208.925 164994.2001 233120.4459 143070.716 290545.0972 171752.0469 142299.2454 637100.7846 166345.5312 221221.3921 139570.438 163270.5223 118429.6497 402904.766 169814.4521 510123.8889 206808.2933 164315.6796 158088.1489 191445.8786 165975.4563 228930.9935 182813.9333 457527.3618 144830.3078 111130.2264 654594.5917 161224.3315 130525.2111 197733.0006 103891.8058 167820.5171 205006.5502 217744.0773 6472.753529 5791.631249 5225.650696 7957.894056 4637.064826 4861.734038 15195.61857 156099.1941 2284.921542 2009.755822 5676.970036 7794.53253 1940.858287 38715.36001 343274.5348 307780.6042 278806.0167 265161.3547 246372.3399 251492.8287 393232.3854 Putrescine 64802.88036 208816.8286 202965.1623 178268.7509 124258.855 122282.8202 150321.7262 121746.8176 119017.313 129898.7827 102540.1206 60604.67034 120606.356 63351.5319 160511.5395 174097.8433 150344.7138 70057.01621 40619.64836 83511.58954 65369.37699 99534.15088 112987.5708 242590.1792 155391.0516 65841.11726 125868.1312 54522.86415 92946.81609 410660.2378 173266.7609 378381.3324 299756.8604 349739.2316 145955.647 252790.4288 97561.77117 218561.2195 185433.9677 444863.4132 308932.4006 266082.0789 157258.3865 177426.9545 150640.3812 144253.3361 97968.91306 167436.8964 122432.4855 215945.2919 94959.18144 91296.40135 137941.7885 256846.772 180604.3815 134464.3886 161237.8931 90861.04192 195291.4957 176579.2519 36738.27596 81298.48016 69531.90884 88846.83769 18616.25195 52243.8162 25616.15716 32258.94983 12203.01777 13062.26642 13939.52913 2545776.098 17458.28124 17273.38453 16003.12755 36909.60105 27702.46903 922166.5198 90553.54261 154526.4234 146972.2893 144904.841 138902.1322 140700.0711 229914.5934 S-Adenosyl-homocysteine 42608.16899 165447.7492 128553.9392 132632.7192 74327.79908 128045.4365 77865.9846 71804.02292 130676.5118 47443.46483 43369.38932 75234.76603 72135.6896 110097.6298 119639.2282 247818.2097 56197.09916 37862.61161 76833.18647 11011.19462 78960.81139 159927.916 94827.84435 4534.08732 79379.28941 27732.21063 120200.0306 662019.8569 275782.9335 53162.70622 156960.3824 235957.3217 94187.65295 150701.0946 96687.39566 73026.30691 1052909.271 179584.9518 52280.94977 43179.60338 51539.99634 90980.19611 114114.2331 40551.25026 56512.0421 42036.40818 58126.56997 41961.04844 115884.7098 52124.52981 71643.20084 103698.4518 21242.28177 33634.57193 78670.78628 45569.288 179991.1913 381973.7446 71438.9291 36650.04801 227325.2908 41180.01041 29189.06984 11400.91751 0 0 0 0 0 0 0 35895.42506 0 0 0 0 0 0 156032.158 110255.5078 65960.31237 37788.18764 37220.88497 36650.97882 722137.7967 S-Lactoylglutathione 7802.760333 106007.2278 46655.4066 173600.9298 46917.32114 160008.8164 168721.909 151731.7453 460829.8607 214092.4561 281522.4814 23967.19785 88871.09885 173583.5631 314313.7159 247691.1106 234179.8226 115892.9619 173362.3612 37453.83351 119144.3743 79321.08459 137651.675 40047.43631 64594.3876 92850.29119 112277.7199 0 89569.6768 229907.4678 679575.8529 671239.851 246415.2211 247445.7235 155332.0064 487341.4864 256.308446 190086.6819 493450.7878 321332.9861 218130.5652 371546.774 220825.1738 162562.2253 112848.891 44361.79178 188533.6885 176920.9561 167399.6658 189341.525 135535.7322 193556.226 103219.7407 217341.1281 170539.4766 108298.6765 70842.12243 0 67651.40608 106364.0315 0 83396.74906 69512.03796 93306.1701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198522.366 192495.9203 172075.9519 208519.4367 225042.5216 198743.6343 0 Ser-Gln 17335.60561 63580.60694 73244.49023 36752.27174 5509.792931 77803.99731 25525.5187 21136.72965 15114.67758 22327.75899 13453.79991 88529.48312 60894.96147 37273.08271 19862.98988 52792.34422 26375.87194 13794.75654 37923.53798 0 31467.20516 43672.38364 26193.52668 7109.272837 7102.490705 3613.866456 33962.06738 88550.70008 90373.49852 51621.16454 39166.2098 103942.3355 87263.49784 107132.4808 21912.70735 53467.83969 154229.2385 58510.91699 31995.43618 38722.03 53155.89672 41874.98098 136164.9105 25535.2261 79952.23308 11735.02796 99650.35953 18746.1476 99790.92888 32399.25718 175895.6918 167659.1593 48767.06653 30983.79425 55864.90759 18889.73142 28945.57748 131922.7636 23753.15808 34711.48918 133906.433 42367.77085 62312.57245 21126.40531 7234.929832 2190.411241 2760.260234 976.0479771 2893.386445 2356.213308 22717.85825 56317.52591 401.5718764 325.123339 0 595.028049 439.459122 0 63783.83576 61007.85142 26523.86282 26141.33187 25846.8716 29798.86268 173643.4797 Ser-Ser 22893.69658 55920.60714 63479.36199 35195.51719 21772.0902 62551.69433 29084.83874 27981.17158 20020.07841 29215.40008 25189.36229 101950.7764 68922.2485 40130.256 27235.5065 58449.21703 30763.62333 25252.2108 48790.61893 1201.560816 37400.32402 37921.37329 34793.67837 0 14796.40817 7779.558731 37335.93678 84740.32281 81457.33397 67396.63381 41921.97192 95180.92072 104108.8439 119045.5155 23172.66388 67591.48761 170111.6244 60863.51922 46384.45214 62275.45404 70766.46123 56186.00842 135889.5649 48355.5483 112899.1351 28351.32169 132649.0471 31674.95851 97542.70411 55709.39429 195992.965 172056.7912 65191.0367 46587.15641 65037.5131 29951.44168 32877.94713 131012.024 31598.41186 46788.75494 137837.8352 51499.82545 67501.35405 32879.85358 69560.26925 42466.38892 39101.65106 30810.39308 30105.41969 37180.3919 185541.7706 17667.80435 4056.661148 0 0 0 0 0 66830.17845 65511.75589 36769.84371 35392.10588 37077.3268 40141.12143 165876.4143 Serine 674542.9346 528097.3674 430658.9423 454955.0032 674967.7693 480780.8466 490155.0045 476275.0408 578081.9188 610166.644 575640.7179 953417.0712 745154.5494 456693.3214 813506.2169 755546.3753 437377.2513 317635.6265 428061.7561 367961.9167 464584.8823 313395.2139 485048.5552 392677.2736 268431.0382 280195.815 623407.2993 791592.8024 453510.4987 759826.9762 529430.3958 692159.5864 758883.0656 724845.7887 380603.4533 781181.6122 1290459.143 824797.2942 778330.2098 892860.5869 641715.7979 719749.9846 673226.0151 795700.0872 806225.2893 617124.1717 684567.6125 400743.9275 465978.5928 471836.7959 646697.0021 594068.615 586446.053 666654.9107 430630.6505 386966.717 843279.7807 688136.0617 328758.741 437458.1508 721063.2775 605851.6795 601169.6523 602347.8692 799823.9824 940796.2586 801561.6007 833629.6009 749168.6173 760114.1289 2320395.465 362604.2533 141072.8732 34316.07097 23373.46397 51956.1077 94741.18258 598337.55 559955.4229 547502.2075 561869.1231 526957.0174 522347.8378 593309.0065 1070392.473 Serotonin 85116.89671 1625146.837 744844.9179 1330231.292 617175.9436 1004068.262 592608.1329 675633.2552 302468.9619 621409.3637 336985.0413 189217.6622 186346.742 838134.6413 448432.0674 353554.069 1081535.28 247449.9092 256459.4552 73706.1062 133771.0737 852734.0996 441772.373 208606.5345 1043563.689 381596.1138 793275.341 2660749.837 2506471.837 750409.5579 407928.0671 1981666.897 735123.4973 816745.1941 1183688.329 500460.0405 1641472.103 982940.4682 521051.6801 376161.7414 830767.8296 478338.4138 250255.1135 206309.5814 261045.1616 610992.5023 212266.3792 384611.1839 1093367.552 373327.2512 282655.8868 188484.1543 126163.5337 360134.7944 582023.8369 582609.5917 1186145.081 1312613.059 684315.22 444542.9637 713888.4178 129261.9943 196355.269 229806.4443 4841.160036 1927.060271 4452.708039 4121.404898 4265.662696 4028.456429 8484.22037 26288.97631 814.3608443 525.7770169 0 924.3587704 744.4954538 22635.94544 362977.5314 339984.993 334786.3066 298543.2713 337665.2789 363437.3154 819022.6066 Sucrose 165860.3086 2354365.691 105724.7406 100550.7111 71739.4164 148626.5007 208471.3162 931131.8324 104937.8595 78292.74494 172310.2297 140395.1237 144489.9033 71827.96504 267851.6199 396246.8492 392703.1883 95722.90883 47442.96104 65990.38407 347896.0477 97853.93047 181616.4165 109533.425 238781.4571 1098552.186 146944.3443 218556.8564 88322.46105 237832.9325 140348.9526 95914.06077 82481.2436 152419.1576 158149.5677 869231.9935 392699.4905 42726.11893 227036.7574 89330.25275 95827.30486 62011.94907 136949.8958 121517.1651 4436792.615 148228.9261 482425.9946 196944.4887 432626.6438 109178.1469 72543.37883 263830.3654 122685.7196 91793.19147 118283.5717 142918.6803 814510.9575 144537.627 72361.83981 31016.94127 5394705.34 467303.3619 200843.6024 127823.2928 76004.68055 77512.96878 80943.49725 71470.12579 82458.10005 57898.5741 181481.436 0 48402.87161 29922.61384 31178.20593 33221.09697 44745.21079 0 390678.6569 671597.8384 554372.2566 598425.1903 561878.4549 688030.4371 1025502.584 Taurine 0 90915.26952 13497.18979 43232.50681 22599.7132 0 9349.31309 0 64196.06202 38390.86015 51135.82299 0 0 51260.88884 110570.7247 78646.41941 45361.78775 8079.052729 0 0 4152.081078 8399.619035 0 0 0 0 0 0 134517.7277 112817.1356 278050.6937 444568.0217 176054.8609 192522.1776 12042.90155 399518.3624 0 298576.531 141205.2512 195104.7127 207631.3691 302354.9051 137245.2665 21332.58849 21628.75925 0 34771.54316 2193.542182 42258.03368 73929.81885 13099.6459 46508.80008 0 95844.24854 35801.43975 54708.94592 17245.10521 0 67020.2377 54131.37845 0 34637.07939 33437.71078 0 0 0 0 0 0 0 0 53697.58534 0 0 0 0 0 0 59684.17333 32953.19974 58128.14519 43901.25666 17458.31958 25460.83232 0 Taurocholic acid 0 0 24374.3314 0 0 1249.502633 0 125962.3645 21134.38918 979.9410708 0 0 54799.02329 3353.63572 29103.36205 1209.367191 229981.6723 1103.917597 753.2899049 0 766.3458794 0 0 0 22985.86607 991.7060647 9491.508993 0 0 0 0 0 0 969.7590658 0 0 0 4245.418316 78371.58105 0 0 0 0 0 713.3338804 0 0 0 1053.407863 39112.25866 2373.362663 880.5926802 0 0 42089.82847 12717.11116 0 0 0 896.2515136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13354.67404 7411.756191 5339.355931 8658.185116 4180.560263 13118.95669 4794.672465 Thiamine cation 263559.9046 166433.1232 157808.516 165694.2125 120506.5244 83185.84198 110373.3568 107100.5605 129306.6903 307456.7528 168004.9707 200208.693 70551.70566 147165.9103 150359.1285 120322.4068 151576.5602 35224.24089 35666.05209 41039.83884 34548.01846 106541.9898 160376.869 53924.82493 78518.61389 26245.31004 123897.7914 276244.9759 101928.9457 206918.0146 280826.2644 510291.0765 354583.9243 307548.4614 92011.94723 414066.4152 352106.6403 252257.9975 223507 184893.8765 278885.0943 303358.9374 96600.25002 58172.90975 71035.89013 142484.8207 49348.89021 79769.54876 138428.7121 99362.15679 96028.42839 82958.76147 49627.17111 149546.0086 71315.95052 39501.16627 279690.5141 88855.17371 73010.95368 58189.95938 37590.1135 32640.21783 28958.07095 19171.13161 0 0 5409.726205 29828.70321 699.1098913 1242.095549 1180.51983 1140122.001 0 569.2340969 0 0 0 0 104516.5384 131046.5097 118161.0088 125410.6178 143818.771 135990.9778 157759.755 Threonine 674477.2841 1032338.754 896819.7692 419213.9705 617123.1867 870029.5003 764728.6617 693145.4217 1067777.397 373065.4036 376614.0423 1124234.777 880826.4369 420105.9603 1281605.084 1280589.867 303828.5042 217824.9284 565492.6656 404008.7412 730587.7252 597805.5136 555655.527 404199.578 498891.8649 366982.6072 588892.3827 1010628.471 897177.2417 1295498.699 1253275.135 1861395.663 1635963.482 1702512.945 600450.5019 1743624.233 2471410.502 2108765.293 1408590.874 1782784.278 1565086.805 819219.7733 1316739.736 1193860.075 1145830.394 746140.1258 990497.0547 314152.9337 809104.948 360454.5131 934735.6791 784281.0769 688920.7533 1088879.208 847331.1476 758675.9274 1079170.75 1383080.258 399429.0906 820123.2461 801006.5106 817226.6491 678236.3476 499579.7008 3183925.247 3599919.974 3203838.59 3039959.254 2768519.547 2900072.701 7505389.698 172020.3714 85206.70974 27060.34814 15860.46085 23129.06402 38928.84006 258365.51 813393.6193 913913.6023 935801.3439 864013.2446 390275.2341 357011.832 1601437.492 TMAO 342817.4902 2007210.259 1527635.553 2299876.869 1048964.336 973724.948 1762496.652 900865.3852 5404942.596 3945217.599 5608225.299 431087.8468 3474955.08 4840278.297 9498141.102 5593409.916 2852595.987 974789.1155 1181580.509 431123.7561 796470.6935 803355.1951 1564376.712 782168.5805 1397997.843 413366.2671 1563545.081 2473326.486 2604977.4 2904495.233 7339291.803 4794616.484 3417008.24 2885881.537 1938202.979 5228292.577 7843192.816 8681730.176 1866159.256 1379437.164 1204214.11 1902473.76 1993880.665 1234186.485 1070640.772 1001236.747 1403048.004 1004759.587 1042436.132 1248213.467 653946.862 419702.3785 440156.3598 1078121.092 473413.7525 865221.1906 1110051.54 1250820.297 1592319.386 961956.7079 1383509.611 944515.5155 1047291.854 504048.119 2598247.527 2465305.762 2618550.882 2364036.157 2540122.939 2485062.058 6496576.273 0 1521.03761 1827.879894 1751.015376 1892.256178 0 0 1709935.589 1949311.197 1777299.814 1878507.698 1888768.349 2021985.528 3372091.963 Tryptophan 22102.02825 44535.3718 55504.21357 73928.74281 51121.38217 32956.65279 35970.08077 30655.60648 51758.16373 45989.51475 51969.1682 46960.81399 43586.08435 47176.73105 62089.9828 63105.66586 40673.36713 33302.91866 29067.61394 24585.30394 36401.79665 25206.27202 30986.08205 22439.33021 25748.92596 26408.61887 38596.13517 54026.61649 44042.90144 66969.74535 48590.31409 58370.3213 63392.86139 70706.68725 32203.08401 61940.8814 98211.28007 65860.33901 67155.11009 54965.3551 62973.43474 69454.70465 56562.99634 74743.90983 58299.674 45308.26371 71811.47547 37316.39301 44853.5161 50935.25366 42810.08879 52608.97036 43356.17453 54805.96052 60737.72469 37136.6167 51834.43019 45581.80152 36864.64292 35671.91672 47023.0508 47552.49081 44626.25396 34173.67782 969003.3755 1182040.378 976146.3157 992894.678 985236.9997 948082.9297 2489465.104 0 27319.22639 1475.931197 0 2047.432349 9194.518854 0 48386.43154 50035.10376 43031.71536 47012.34839 49034.71668 51724.73803 89639.60213 Tyr-Arg 35877.05725 16211.96926 58140.95586 22834.29985 0 13690.42469 9219.222382 7877.369962 2469.937251 7232.023144 7054.438987 42567.56608 28019.08431 30823.64259 14498.5801 11384.03527 17888.69749 11164.0466 9181.713978 0 10221.86373 14788.31233 13830.46663 0 10917.23164 2095.357701 19464.20157 10185.14785 24215.29915 40384.08023 24465.90654 38344.43364 73567.79354 79194.31148 16023.83737 42228.99757 6824.212376 21216.35727 27585.93922 13557.53167 39270.7915 37708.65993 49891.62262 12786.52492 118779.6771 2951.60533 15289.37588 22602.38428 26101.60315 37553.05759 48704.65528 32191.83816 27188.2221 19374.01502 45357.17009 18360.03196 31037.72038 47808.73291 28431.80266 33836.26085 53459.38147 16964.1534 10727.78732 15280.57305 12755.53749 4894.983899 13069.36112 8591.196862 8560.682545 10002.17526 50774.60722 105267.8685 0 0 0 627.4029335 559.4056118 0 17951.40871 30456.55008 24376.88524 29514.12078 25912.7072 24982.21492 66360.3611 UMP 10313.89367 13595.80542 15573.75187 97772.65335 17610.8941 25414.72023 24875.06516 23383.71036 29329.99789 37110.06847 35482.67903 2698.18203 0 65659.21362 54432.09935 37128.34306 83251.72067 25033.11265 5256.342533 7746.850647 7032.307202 38332.90124 27476.70944 4319.488527 48901.25067 7346.263518 23799.5074 76647.46238 20923.1664 143839.8535 73024.52699 125258.8625 49005.46397 42389.90112 31361.06428 34425.5405 178617.8609 62876.20173 73278.39608 154926.2876 61638.89414 50513.26343 25525.03834 41381.27119 25349.46646 0 11486.27593 42784.01939 37778.58903 55614.47934 16371.35878 24606.83401 26988.29813 57712.75943 71780.34426 39627.28519 20743.02277 159854.1473 81186.4044 54254.19811 34988.06345 627.8624662 1787.1366 15380.51734 0 0 7857.668752 3269.478628 12285.62743 12371.89734 0 0 0 453.8850574 1899.505206 830.5832429 0 0 16595.11161 42389.68913 37615.99514 39175.62632 45183.33439 40505.01406 101144.1139 Uridine-5-diphosphoacetylgalactosamine 9025.019004 28123.97159 29823.10416 31675.72121 14775.21372 21624.35807 18840.19548 23840.14449 36947.66561 35678.36779 34945.7298 2044.205151 14869.74396 36065.29842 47109.0355 32510.4091 56946.52844 18866.18922 6515.798756 7255.020054 3276.991968 26116.82394 27240.50167 5722.634482 27724.95103 6142.51937 15978.64546 53447.21382 24295.54532 71189.04197 61369.19033 84774.02966 50693.15906 64255.91423 24702.17208 64025.62675 134717.7581 69762.25951 57221.28104 89657.69054 101223.6576 75287.40393 35901.06204 38809.25698 33710.47998 1823.590301 11700.36568 28351.66358 28245.11363 44162.2205 18642.36618 21090.68341 19939.18018 44279.48202 49383.29791 33881.30722 24055.9265 88070.75597 64529.91697 46113.8001 23242.41758 5772.666764 15027.34737 8955.008204 0 0 0 0 0 0 2328.36091 0 0 0 354.6286544 493.4378943 0 0 28971.02675 32347.89558 31435.75428 27379.73621 34259.19759 40174.28406 85360.03185 Uridine 1703.052367 2246.753759 2890.863779 1752.163069 0 9519.290895 7821.70382 7309.156046 19721.98254 11220.47037 17383.19438 4854.196131 22046.93434 2758.42938 30036.47912 7932.139266 10393.28276 9120.151976 10406.20738 0 13617.1507 3158.75504 2818.077276 0 2669.474852 5221.931669 1943.348772 0 5993.980194 13140.83439 14598.09126 25307.19821 6637.003136 11328.14319 12631.17394 16857.18782 0 14530.67322 14428.89085 7553.166258 9936.476466 25495.06123 28222.42402 24272.3335 41537.98057 7916.503307 4842.277162 14182.11401 11107.76974 21405.34829 12657.32494 42744.73288 15090.66425 11198.75194 10928.17968 19301.23944 1907.955029 0 10926.7501 5213.749546 0 18905.99608 19282.19795 4495.675791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11239.75003 10811.76251 7606.585319 12134.7658 13155.23196 16159.16309 0 Xanthine 89209.43582 195512.1755 161196.4934 275469.0201 82752.40766 168338.8339 210387.2845 172600.4105 177352.8506 179233.4468 189249.904 68523.0646 101275.1836 255126.8316 201910.8065 176298.0057 120409.0528 68216.13211 61070.51575 21370.76559 66957.17512 88797.34971 151918.0772 18031.80115 106043.3543 45048.21506 119954.3198 468.0822491 189539.3921 218965.7558 295681.0741 373907.827 288920.034 253580.3872 151750.569 334633.1725 1683.480475 287845.8024 168507.9126 145472.7768 218952.2636 200163.6406 142522.8909 112138.9792 109750.285 66593.68293 111899.1798 98902.05295 107444.917 158318.9402 98306.74688 132112.894 74528.49308 148877.2185 96328.52872 82427.72239 225847.3624 1053.36096 94608.08979 70861.40671 1910.058518 68432.69361 66620.82601 58469.22564 0 0 0 2229.959323 0 0 0 0 0 0 0 0 0 302211.5146 165999.6398 185183.515 158861.419 161748.382 168605.8724 176703.9305 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (2R)-3-Hydroxyisovaleroylcarnitine (3-Carboxypropyl)trimethylammonium cation (R)-Butyrylcarnitine 1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine 1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine 1-Hexadecyl-sn-glycero-3-phosphocholine 1-Methyladenosine 1-Methylhistamine 1-Methylnicotinamide 1-Oleoyl-2-myristoyl-sn-glycero-3-phosphocholine 1-Oleoyl-sn-glycero-3-phosphoethanolamine 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine 1-Palmitoyl-sn-glycero-3-phosphocholine 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 1-Stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine 1,2-dioleoyl-sn-glycero-3-phosphatidylcholine 1,2,3,4-Tetrahydro-6-quinolinecarboxylic acid 1_CUDA iSTD 1_D10-Leucine iSTD 1_D3-1-Methylnicotinamide iSTD 1_D3-AC(2:0) iSTD 1_D3-Aspartic Acid iSTD 1_D3-Creatinine iSTD 1_D3-DL-Alanine iSTD 1_D3-Histamine, N-methyl- iSTD 1_D3-L-Carnitine iSTD 1_D3-Serine iSTD_1_D3-Serine iSTD 1_D4-Cystine iSTD_1_D4-Cystine iSTD 1_D5-Histidine iSTD 1_D5-L-Glutamine iSTD 1_D5-Threonine iSTD 1_D7-Arginine iSTD_1_D7-Arginine iSTD 1_D7-Proline iSTD 1_D8-Lysine iSTD 1_D8-Methionine iSTD 1_D8-Phenylalanine iSTD 1_D8-Tryptophan iSTD 1_D9-Betaine iSTD 1_D9-Choline iSTD 1_D9-TMAO iSTD 1_Val-Tyr-Val iSTD 2'-Deoxycytidine 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoserine 2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine 2,3-Dioxoindoline-7-carboxylic acid 2S-Amino-4E-octadecene-1,3S-diol 3-Aminotyrosine 3-Hydroxybutyrylcarnitine 4-Aminobenzoic acid 5'-Methylthioadenosine 5-(Galactosylhydroxy)-L-lysine 5-Methoxy-2-nitrophenylamine 6-Aminoindazole 6-Ketoprostaglandin F1.alpha. 6-Methylnicotinic acid 7,8-Dimethyl-4-hydroxy-3-quinolinecarboxylic acid 8(9)-Epoxy-5Z,11Z,14Z-eicosatrienoic acid, methyl ester Acetyl-.beta.-alanine Acetyl-DL-carnitine Adenine Adenosine Ala-Ala Ala-Arg alpha-Galactosamine-1-phosphate AMP Arginine Aspartic acid beta-Alanine Betaine Betaine aldehyde cation Carnitine Choline [M]+ Citrulline Creatine Cytarabine Cytidine Cytidine 2',3'-cyclic monophosphoric acid Cytosine D-Ribose 5-phosphate DL-Homocysteine Ergothioneine Ethanolamine Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylate Galacto-N-biose gamma-Glutamylleucine Glu-Gln Glu-Ser Glucose-1-phosphate Glucose-6-phosphate Glutamic acid Glutamine Glutathione (reduced) Gly-val Glycerol tricaprylate Glycerophosphocholine Glycine Guanidinoacetic acid Guanine Guanosine 5'-monophosphate Guanosine His-Leu Histamine Histidine Hypoxanthine Inosine Inosine-5'-monophosphate L-.gamma.-Glutamyl-L-glutamic acid L-Carnitine L-Proline L-Propionylcarnitine Leu-Leu Lysine Methacholine cation_Methacholine cation Methionine Methioninesulfoxide A N-(2-Chlorobenzyl)-2-propanamine N-(Octadecanoyl)sphing-4-enine-1-phosphocholine N-.alpha.-Acetyl-L-ornithine N-Acetyl-D-glucosamine N-Acetyl-D-lactosamine N-Methylglutamic acid N-Methylhistidine N-Methylserine N-Methylvaline N,N-Dimethylarginine N8-Acetylspermidine Nicotinamide Nicotinamide riboside cation O-t-Butyl-L-serine, methyl ester Ornithine Palmitoyl sphingomyelin Palmitoylcarnitine Pantothenic acid Phenylalanine Pro-Leu Proline-hydroxyproline Prostaglandin I2 Putrescine S-Adenosyl-homocysteine S-Lactoylglutathione Ser-Gln Ser-Ser Serine Serotonin Sucrose Taurine Taurocholic acid Thiamine cation Threonine TMAO Tryptophan Tyr-Arg UMP Uridine-5-diphosphoacetylgalactosamine Uridine Xanthine METABOLITES_END #END