#METABOLOMICS WORKBENCH ncstevens_20220825_164029 DATATRACK_ID:3431 STUDY_ID:ST002438 ANALYSIS_ID:AN003975 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 NEGATIVE 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 1-(3-Pyridyl)-1-butanone-4-carboxylic acid 344720.1121 584551.3791 688512.1511 509590.3077 602279.0297 344332.5795 284934.1179 381460.385 163794.7179 559186.2802 186240.0554 174719.8307 117946.5102 524082.2693 251430.8924 258071.782 450236.5747 202295.7407 56361.93586 47183.19893 128646.5537 494970.981 359100.1438 156381.5779 430068.3475 231001.9207 13052.77263 473504.399 352243.4992 317975.6901 323254.8945 344405.1519 420148.8382 478564.8056 511781.3586 228598.5588 310717.1657 475020.3216 269584.0753 220473.1304 267626.1504 240983.8939 98995.82796 118294.4089 212464.4724 416632.4529 120742.0272 207837.5995 340483.7566 197916.6283 74830.97735 97600.67016 77132.42753 163336.3619 207743.8226 188298.7868 602174.1895 271893.6841 400593.4309 179051.2749 40014.27695 68463.64184 80347.48518 79613.85762 147284.183 109133.353 108802.6516 61693.4753 111282.9049 126230.6722 128058.2626 0 2996.982845 2978.720072 4561.118555 2006.298674 1811.638705 1595.410781 333992.0824 284900.5901 280604.8112 286966.954 295024.7495 312560.6927 341525.1356 1,4-Butynediol 52089.90796 58814.63219 73132.71706 538361.4504 60608.4689 59468.77903 277621.6912 89883.58824 25637.44141 79397.70832 39948.56342 46829.19289 48046.86278 82264.53834 62824.40502 53240.12045 69075.33142 55137.40449 40219.77521 53715.69579 39098.49048 71155.88796 39817.71865 159464.643 1557822.179 54384.36583 71411.35588 37340.8748 33332.89606 3927275.107 1524891.807 1753186.238 4664294.296 2401781.948 273390.5605 9407496.868 52757.0984 431960.544 50046.6285 7433745.199 7955945.205 66731.95567 402543.2365 1576956.549 241422.4499 30643.67677 209628.0181 1769558.648 109148.2332 5451865.072 191773.7889 112610.8828 2964733.403 3922124.535 1306621.689 880118.2509 266804.8651 33206.94248 3150955.059 4715755.657 46650.68569 51465.74308 124255.867 1190545.308 0 81671.50132 103434.2892 180148.8484 124138.3507 95385.22515 52498.66114 23618.93557 33852.34167 40333.59503 32010.40186 41155.29193 27663.35603 28369.70061 152532.8271 642105.856 2513551.804 1805816.966 283753.4152 30127.53981 42674.49142 11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid_w/o MS2:3-[3-(2-Piperidinoethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole 132514.3764 335062.346 393192.1531 396796.1924 354736.0868 213577.6045 247771.9767 274656.4318 158074.737 427392.6336 314083.8752 46962.42138 22811.08501 664457.4018 449522.053 268013.6579 482370.9947 92801.3825 20031.86315 16235.95123 29470.22099 433487.3014 283954.1678 50657.14696 467120.8138 93719.79026 269379.1548 498222.4808 269193.6354 479939.436 357048.1761 313007.8505 540410.4615 281412.1717 400205.9631 186345.6294 298249.7449 539645.0164 401333.3381 303953.3311 333048.4285 278811.1806 30458.11658 116330.0652 151068.8831 195879.7463 29654.77768 200128.8244 585688.1924 406892.3869 53274.07768 90894.73699 140142.3715 419352.353 178289.5397 222340.869 536883.4151 415586.2372 506822.7908 392123.7071 7679.20432 23976.04268 32522.61808 70580.5376 360886.2069 295182.471 335907.7253 364861.604 315800.7651 385574.0189 320978.9006 3428.030903 2867.73636 2283.2949 3778.650803 4071.041701 1598.946316 0 225197.9287 269582.0126 329105.7151 315002.5038 345488.0597 409808.1856 392195.935 11-Hydroxyundecanoic acid 250476.4271 227544.4993 420926.6994 204495.0103 302315.2569 256966.8813 214489.8259 261155.1247 213139.4222 233623.1102 170394.2478 174631.4268 177216.4204 331048.3378 216387.9828 173721.5746 296635.2988 171562.7801 102719.9842 153461.9759 107044.5446 186258.802 251536.5872 128612.2876 190911.3614 156943.1391 220574.3701 226269.7894 179693.5771 279089.6336 145174.4468 134657.2731 258992.3341 281774.5145 199581.6232 112756.4163 214772.385 262381.0814 184933.0347 198358.9426 195574.5679 132232.6541 190086.9203 242976.0092 243852.6859 262462.7479 138968.0794 208490.4811 319655.4568 240515.0747 127754.6602 228483.0778 225301.7041 201751.3094 192540.4402 201879.2494 234756.4546 233842.1079 227549.3789 243491.5157 151354.3299 167382.7304 215571.0641 184178.9473 410514.8115 342724.9785 316419.7777 344029.0859 361617.5252 373290.8012 384407.5535 65139.55234 85906.68333 32237.69585 36879.19931 37976.61699 51029.4917 31576.62786 287036.8947 302386.4726 260322.1945 286701.2142 319351.6728 321295.9491 304003.2621 12R-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid_Unknown 2467612.822 652098.7028 369906.2234 337083.8323 972631.6943 817437.1364 488117.4094 496175.637 235981.5484 806611.1947 387799.864 944985.9687 370053.4576 656314.0782 361170.9964 352238.0573 1132904.397 255470.2752 238220.7137 245183.5437 225215.7473 646004.8772 851156.8273 168809.958 533983.2677 281677.3752 934571.3463 1775349.113 655060.9876 471278.9159 173912.1955 266335.0511 424803.4229 219324.4121 710966.168 189927.4849 144923.7658 340584.243 237210.2816 282816.0821 214202.8977 228630.9246 304479.2461 1063043.099 977570.4167 1628673.628 216832.4163 364728.7417 728393.9222 624649.9266 876645.6907 1313595.378 648838.0242 449954.7128 280703.9322 750374.782 1077698.316 634817.1801 411042.0341 632029.9523 189123.2325 944166.6139 728463.6749 876703.1984 1502933.611 1291773.653 1349671.723 1518925.877 1333160.146 1814935.862 1656337.864 19163.54018 178239.8602 2200.227268 4924.828439 1434.939704 5954.552816 3395.458573 669443.1894 615558.9478 662092.5343 673403.5224 629010.8569 703347.4029 768210.233 15(R),19(R)-Hydroxyprostaglandin E1 76266.19495 148075.1828 135612.85 112065.4068 114329.0591 93886.72893 103347.5375 95662.70367 42588.23934 66490.11559 98352.16374 60999.97311 87875.81793 159601.41 115290.5484 111591.6983 119743.8984 59135.40829 62885.61838 26624.68926 77094.9156 96186.29648 104248.0147 52492.7231 90972.26204 51533.51348 161810.7369 97911.02029 76409.33805 72856.9079 75643.52755 71864.45767 70426.06958 54533.65348 69219.25538 68814.30614 34028.90501 57226.21933 66509.7856 47968.72961 73856.75245 62818.5269 35854.5679 73149.16247 59998.32429 90711.96499 55999.21886 70178.26772 35419.32869 115971.4197 88968.64724 98757.22933 52309.23167 54174.41797 45299.15072 61292.26487 240849.6715 71684.3902 61583.19292 81213.36376 19619.69427 63129.23226 91510.6331 48855.5667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65493.3109 69536.25812 40582.13479 39607.48193 55953.32389 32962.39446 71453.54346 1-Methylxanthine 334262.9734 256383.803 273876.2153 389819.6918 436146.8004 411384.8893 405293.1665 403502.7179 315964.6876 348671.4314 491099.0424 344929.8147 417093.7835 569306.6069 395928.1024 450517.4427 414085.2149 294106.2036 283050.7395 176678.494 290398.9981 374231.9159 406532.7303 270281.3508 299395.0946 265463.2286 402737.747 358814.7552 166056.825 576460.736 591048.0151 541558.5421 580826.7085 518856.9031 324195.2985 574470.9218 651342.7279 387014.2426 531459.2662 422089.9667 402491.5947 484097.0298 507061.2609 414117.6358 410127.2129 97008.69204 447757.1886 388898.3761 314803.6526 433998.2651 415429.9921 504336.2873 314019.8982 289442.2132 264144.9245 308943.8463 487013.111 352305.2215 303859.5639 313444.9722 197251.752 168104.8496 372711.947 316838.0743 13941.54437 23111.17497 23330.42419 36202.73457 20204.08741 32706.81021 17945.09297 6582.097941 30700.51898 11086.33391 12535.21203 19056.34819 16914.46653 17343.93418 506000.3605 444853.2648 335039.0098 407925.684 410380.3958 335493.2916 503171.6252 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) 125773.9053 12047.33142 14712.56209 104847.3411 31143.18172 69733.23391 94230.63002 76917.45444 37040.44585 156572.4823 53760.64508 8575.1835 1385.998116 131385.4703 63474.58892 66258.20498 140593.9901 56682.04672 1117.477805 35988.543 31474.75756 153450.1312 88654.08955 76307.66975 199165.5679 74708.42007 241539.8163 151075.2849 20647.01923 178211.2957 214921.7508 146047.9885 186150.4506 188975.5525 128092.2786 128512.7989 176408.8275 41728.70261 181202.2985 116535.589 146440.7281 108386.8281 4686.984086 77840.3327 77593.6197 12046.11866 4353.361302 83616.56711 26881.25727 98184.48351 3205.11664 4002.459619 41537.23248 71630.55408 82956.29591 114693.1798 160273.5912 125558.5198 127773.5903 106089.1627 9424.805677 316.1027541 3866.008445 45094.76454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23841.42502 111745.0895 82774.35406 89180.2067 79700.43443 84973.77 113336.0606 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 125455.2095 229871.242 223139.4455 166789.9663 234124.65 130400.4726 151609.3754 120776.1372 84218.1089 165998.5875 107896.8929 148935.7593 168885.9607 191724.6844 130217.8157 140013.1465 203059.7095 117931.176 91978.79171 99867.92804 124393.0016 198774.0062 146611.2749 123358.7778 180473.3143 134789.6153 378877.165 182430.5491 153037.8688 347042.0474 331911.3169 309746.8494 311922.0235 288847.6158 170678.6493 239265.7892 261205.1736 251147.8421 253338.9926 199992.611 262010.4109 236934.1264 135051.5881 184192.1581 218154.0269 196134.4586 144066.4584 151366.5924 200979.9148 202029.8972 127152.3092 166234.6103 110931.1927 109012.2381 147584.183 190917.2801 255946.6481 173644.2918 177855.819 169685.7064 86673.37229 163776.3492 118429.0274 131084.0269 86612.11881 77084.1272 83928.8618 154648.5163 75287.09548 76887.24892 53273.3568 0 0 0 0 0 0 0 183563.3094 158107.0629 118018.3027 148136.7507 142624.5819 129111.4366 161163.17 1-Palmitoyl-2-oleoyl-phosphatidylglycerol 98425.88789 161169.6624 158257.526 109549.4366 121892.9591 128345.9703 116684.1129 103459.5927 96766.78939 139988.1868 109485.5769 90906.65708 154088.5818 134582.8687 128514.5495 135896.9927 187516.854 123242.5773 90947.19318 66482.65195 82459.12803 136165.7962 97460.84984 107787.387 145936.7293 64554.31537 3495.984792 108105.3854 129482.8407 162312.4517 169237.6653 144577.008 192831.7663 179457.1669 105473.8923 114541.9416 148866.6053 182073.7203 121064.5908 123182.7224 134867.7725 105455.5437 104279.7705 110546.5991 109307.4752 170487.8834 134605.5013 68316.14521 102501.3771 100625.64 89244.04117 111787.9718 52404.64645 72474.48381 108038.0226 88260.49437 130677.0651 127066.0867 111913.1697 112256.8185 79181.58284 112866.9469 80677.52608 81178.39357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116035.0106 117944.9015 86403.71576 113317.297 99766.99492 118362.9454 103462.7019 1-Phenyl-1H-indole-2-carboxylic acid 0 53365.8155 26989.65559 13574.20109 27446.95027 24903.79122 11714.86062 14233.15191 1316.183556 26910.90945 1374.053827 5654.117652 9584.611104 11009.91961 18890.76981 35178.55544 3140.636343 9953.457734 43328.18583 1239.795727 17953.92445 34454.45182 1988.379175 14431.39051 8851.533301 14039.74697 21250.92423 8807.063827 31978.73741 31069.33316 48373.8816 304407.1723 64670.11253 95261.19803 14793.68972 56179.66638 1816.694766 259265.2315 7153.430008 25972.15215 79214.83221 5425.779627 172751.3002 35200.54687 7482.034836 24073.28199 192268.3371 67306.45618 135915.5189 11258.03928 100030.1083 79300.13239 10779.67624 24089.42381 108087.6403 31416.91545 7127.676081 3154.944676 17224.92884 40424.05772 13235.57478 126481.8438 120677.1883 11517.98482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108864.4532 93713.77205 74507.77116 22308.00885 66570.15152 6507.300162 0 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-myo-inositol) 343876.0576 375675.5148 389411.9949 199990.3402 329880.1461 401959.3562 408206.7255 240072.5107 223009.5389 261475.0109 379556.5932 434378.4291 849251.8551 264711.7195 312028.9568 349238.9569 356865.2366 388613.9189 470751.4022 548560.4429 464713.4596 332980.4404 315327.4236 482852.6427 295855.3483 324674.1765 549587.0441 273765.1194 284904.528 493600.85 320192.3784 277972.4193 317791.2057 320021.8119 204521.7585 300162.7359 308795.7521 321741.5245 244585.6978 280983.2486 300081.1819 319575.6428 555639.9118 567499.6725 516396.6515 555342.8933 745530.7883 229550.7939 281733.2062 442923.6437 481082.7342 643602.1005 455908.2505 206425.2124 312235.9546 245538.6016 229059.7203 326549.6513 296374.0879 291770.6234 443709.5194 685865.7069 590668.3655 476170.3736 12130.24136 5229.13112 300.2416863 10991.74296 3797.795957 10700.61415 4347.577729 0 0 0 0 0 0 0 279623.3721 222450.8625 185683.6596 215407.5582 200665.6049 205461.7473 267535.3604 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine 214040.684 273573.4409 375321.2546 191257.877 314031.3379 230828.3745 196713.3719 175185.1095 82654.1435 206140.0493 164817.0201 240814.8599 283094.135 234538.8903 148693.3614 214980.5119 248254.1254 226161.8181 158762.4911 199349.6237 189021.3996 284594.4781 206487.7854 229424.2786 238517.1789 238914.59 444481.8082 248267.0602 196690.7643 244053.6227 177399.1983 175975.203 215336.8172 233344.5364 164511.1415 140771.9651 164966.239 189067.7024 152957.2514 159429.0438 170248.6385 165309.9639 208008.9097 277968.6062 182149.8144 341388.0455 331403.8534 136161.6083 178999.434 244688.9737 189915.1728 269093.2068 185804.3738 123530.7649 180785.4852 156119.4301 197025.7273 147177.7092 143385.5051 154882.0944 142019.6276 233150.3669 240061.3928 155219.7143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154072.018 122937.3328 115655.6594 100573.0942 119346.1766 142361.1657 158622.1529 2,3-Dihydroxypropyl dihydrogen phosphate 1618014.35 2335588.216 2771653.933 2371310.365 2638946.331 3293822.479 2879396.84 2249295.641 4708625.254 2073172.779 3566257.811 2124203.816 3326768.509 3343840.718 3897011.278 4415980.612 3170241.782 2233361.164 2303185.642 1851804.718 2399180.06 1892610.804 2005440.262 1672805.179 1602342.53 1319370.565 1199169.118 1418384.961 2495990.533 3057358.771 2594880.903 2334599.773 3309317.098 2704929.391 1776709.013 2848477.373 2178358.219 3682213.977 1962202.965 2374662.012 2457241.457 1619516.529 3070920.974 2649129.319 3310860.808 1699863.962 2449552.225 2259585.351 2817837.811 1662482.872 1750653.459 2801545.018 2212718.007 2110407.742 2115463.959 2146407.134 2493315.159 1893600.554 2413832.658 1798633.997 965835.3443 2196155.495 2976672.483 2357659.55 12905.25949 26681.44347 16835.12716 22674.06664 23135.68656 27590.2856 8293.88453 4480.934401 32680.16563 25477.2686 24874.80712 10095.17155 20425.97617 17922.79165 2540882.204 2648105.391 2350776.711 2027411.927 2088145.406 2030985.699 1858736.039 2-Amino-3-methoxybenzoic acid 97938.59871 232716.4313 286088.5357 206234.1196 196893.6292 144383.1739 121155.1955 138963.5202 58179.17691 141477.9396 34534.41258 84722.11571 54053.92654 79223.9489 96180.99636 94816.62157 175989.8401 45940.91178 39380.88138 33803.94791 56445.99249 238078.5799 20666.08936 81073.3463 158820.4352 115688.0514 244600.8582 59844.82727 110147.8577 162261.2765 170827.9374 175750.8919 148120.1672 185099.9676 192648.7755 124116.0667 42298.16072 106470.1584 62184.47857 111553.8875 130226.7938 121810.3096 74255.80549 74247.04835 100965.4364 115205.8186 68191.39552 114903.9127 46055.18884 91507.7344 63536.31037 74815.00383 53184.41548 67285.41674 77320.26145 82238.54353 224457.8187 39244.56838 143902.2151 81202.75122 26975.72807 56731.31251 45368.32742 18594.84259 51023.85686 31875.91179 33102.67414 14730.78991 17286.51953 18867.67874 15175.46675 4239.474723 14060.99381 8509.107392 14133.56952 6676.613066 6108.859059 14884.50046 147577.3232 115479.6179 86263.16694 121509.9988 98704.47185 82036.87833 42993.91305 2-Aminoethyl dihydrogen phosphate 474974.2499 1558679.478 1288723.02 1596328.134 1080219.995 1136315.036 965933.9437 1103153.899 1225182.104 1289519.611 1196025.48 410161.9714 549332.7963 1448929.479 2069576.199 1585424.332 1643261.098 972574.495 507037.488 642866.0168 569720.0427 1168521.145 894720.4934 853969.756 1087212.769 675715.3853 972551.8805 1135948.991 1251339.321 3551115.527 3836839.909 4386912.489 4064888.363 4452235.452 1099782.397 4748926.365 5142222.78 4761145.387 4126747.762 5542984.713 4608915.598 5879625.432 2954766.893 2695113.073 2357802.438 670094.9684 2152588.16 1516846.824 2193015.53 2825607.242 1504293.077 1261980.134 1673487.433 3286593.343 2456051.976 2278243.562 1091092.219 3141280.914 3205736.166 2689936.315 758894.4836 950280.7436 1418985.59 1453095.78 88981.08359 66541.68387 218492.6614 206904.0552 97505.13725 112893.7035 106274.6776 30004.84753 104058.7763 103974.0505 137735.9504 113991.7845 108404.7234 142416.9392 1720466.345 1815793.263 1959355.389 1862148.152 2037567.254 2200502.909 2162419.879 2-Cyanoamino-4,6-dihydroxypyrimidine 527174.0155 1141995.408 1089642.895 642003.3729 835351.9559 563447.2693 506293.2742 472251.6877 338549.7927 471642.6106 411479.6722 539747.2259 505148.0768 570809.1801 312565.8977 673344.7215 333922.1194 187305.4846 320574.7435 120940.4005 315645.2718 577912.1148 413158.1384 241130.2107 347455.1926 265357.1901 610641.9747 387156.8253 648258.2125 1016833.365 1056934.578 1312648.131 1163192.25 963031.985 411066.0887 917506.9739 741399.7232 1196916.702 567298.7818 548154.573 618942.8059 435344.1233 583049.7018 523242.1261 268546.3964 706197.7831 621774.8956 590176.7928 798070.6041 621853.4994 714300.3804 865153.736 335889.6229 534492.9887 418391.1643 346657.158 908005.5592 340856.3596 330919.4082 462987.1891 142136.1612 583312.1392 520990.9084 331408.0134 6844.529852 6479.963053 8359.468869 6549.326777 4923.103479 5169.904113 5215.808066 0 2092.257452 0 1333.930577 0 1679.018745 0 952650.6069 749563.7647 609668.7174 592915.4575 548786.6304 405944.9752 540013.98 2-Dec-9-enylpentanedioic acid 2630.056326 3581.269523 28475.55052 2423.677857 3686.504528 4665.935973 0 0 2299.751485 2175.255033 2689.189573 4768.83299 4558.358074 0 4669.922788 16236.3344 2154.520456 6493.82046 0 0 2395.129922 3549.072278 4873.515465 1581.324034 0 0 33901.63619 1160543.873 0 0 0 0 0 0 3638.114591 0 3592.20798 0 2974.809854 2024.27232 0 0 0 0 4872.067628 6735.069296 9777.397561 2560.55402 2636.482371 3937.760903 304517.7218 650380.5659 333102.8534 0 1542.577581 1875.238329 0 0 3885.931824 0 0 3340.854886 349843.3487 256929.341 14387.23468 12947.05135 19789.21745 9607.384411 10244.69491 18220.20509 12404.41253 6493.87229 0 0 0 0 1803.297827 0 56757.6628 48185.9327 43200.96833 46651.47155 49093.60772 40997.58812 45100.66025 2'-Deoxycytidine_[M-H]-_CKTSBUTUHBMZGZ-SHYZEUOFSA-N_w/o MS2:Vulpinic acid 25454.33339 70996.4179 55502.77452 41323.70747 44498.24958 35547.92619 33149.31108 46201.72071 45559.10164 35148.63085 62640.44164 31291.2642 39647.26398 47327.29564 56022.8959 44425.44363 43056.36726 21933.01636 25157.38928 18833.13574 26785.72729 41690.69661 35536.36558 28851.41202 89530.52845 17167.2746 29487.93671 38028.88599 33470.18403 250395.7845 114321.512 268250.1855 209306.0318 276452.7368 25763.03738 231666.2767 199151.6339 183771.7584 240547.897 305116.558 245234.5923 242794.1704 167066.2969 151684.8974 109528.7571 26113.35047 158479.8631 137739.5863 104461.1534 198843.0977 150869.0005 178809.0592 129543.6543 165388.9457 97663.5017 116701.0529 52997.11012 191211.7228 155372.8736 173264.7863 49231.24434 104472.6627 125676.9843 66985.59104 0 0 2401.933491 0 0 2249.847373 0 1693.700334 5500.013778 1255.599201 4184.629674 2056.019989 3852.651556 4394.958795 121123.7137 127601.8846 94116.10936 99152.98825 102982.5744 85946.22718 100999.4467 2-Deoxycytidine-5-monophosphoric acid_[M-H]-_NCMVOABPESMRCP-SHYZEUOFSA-N 11043.40855 21553.70484 16436.82203 17997.0119 32904.97099 59691.35012 28201.25351 16891.05333 96037.72281 11739.00038 54653.88528 21175.8597 57375.81993 41172.00842 58516.55147 81322.69871 37059.50884 16434.632 26338.75288 23912.9529 37845.53575 12647.07441 14430.41118 10092.5681 5250.23366 8838.982989 7779.649783 11651.94239 27532.47916 38139.84984 25206.22652 26345.38596 24375.32525 27221.26902 13710.89881 21994.46589 10387.16412 41814.60532 23236.17914 22598.36495 37387.04151 15215.24273 25359.48266 25960.19369 66621.32142 8859.252102 12821.98546 19706.83062 40073.46356 8825.392279 11554.82635 18216.13664 20915.57693 30217.82136 16878.8644 19528.17138 12557.6857 25322.34022 25079.37517 11813.52825 0 9224.580816 35172.00518 17589.14493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23873.4915 30888.73565 27860.68832 9911.529466 21587.51838 30873.74099 6250.85413 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoserine 231599.4099 255261.4516 338234.7681 162985.113 121006.5931 288225.5303 254607.4285 214932.6022 170678.0135 271503.8542 342640.2067 285681.734 604878.8415 304957.9108 260553.4964 302656.5148 330598.0963 353979.6076 331409.1464 368263.935 394946.2281 254392.0599 243340.9082 366745.2175 268656.6064 240061.5126 3376.412845 289665.7261 91308.20341 379931.0776 223299.6685 203794.2505 304529.4478 231430.0525 177339.6207 195291.2641 224000.5826 30283.62554 171997.208 195465.0401 204468.4836 154786.6277 331802.9999 395160.6571 431279.4462 84403.39085 460808.0558 153573.5926 6836.51187 236209.2789 319347.9781 416057.9852 289072.7729 62926.33621 79227.88324 191693.0682 174115.3399 275779.8769 184763.9739 195481.259 254080.507 430919.7039 147005.3917 244192.2647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153944.9854 163536.6671 118397.2507 150594.3727 135559.4571 140572.4123 164859.8474 2-Furoic acid_[M-H]-_SMNDYUVBFMFKNZ-UHFFFAOYSA-N 28623.88845 26680.05914 25157.87231 46805.87417 50132.57081 32858.94517 31518.68094 34777.75596 2410.623361 4577.211583 25821.90129 35700.25574 76500.02132 57728.23813 44025.30805 52864.72561 34336.15985 23134.40476 33887.75009 29886.88275 34035.10179 26815.32814 14286.62734 36147.20703 48467.56324 37726.56377 34681.84315 24324.18889 17247.58178 105031.8647 61012.1962 35993.44522 74365.27695 84344.29631 24467.30283 241545.643 38512.98775 8496.862577 37811.9651 146618.9541 154310.9898 44340.41034 47080.29849 66751.90888 77514.38337 31114.00614 78014.87665 66458.36078 2288.334919 121648.3052 40625.87882 50587.92454 98754.29314 92981.24244 33763.04498 25528.43353 47216.57382 22878.40785 91424.33091 60930.14243 30464.52803 51859.11539 48365.87532 87540.06509 0 28806.76835 86012.04556 123965.6317 78044.70693 63580.92401 5752.025979 2643.286951 37033.59673 26602.94151 8718.224237 15872.43942 5479.956856 16617.28331 51432.1611 54073.33107 23554.3795 67811.71058 52592.09098 3936.854488 29917.96365 2-Hydroxyquinoline_[M-H]-_LISFMEBWQUVKPJ-UHFFFAOYSA-N 473202.3881 402874.0205 510150.3501 322055.4245 491047.9961 370562.7333 264586.4571 361519.0328 237142.3433 532780.0515 287116.2276 329371.964 337011.3912 440687.8475 240410.1211 290416.6136 484099.4428 285711.8408 208977.7753 249776.769 333463.5868 394416.356 361735.5502 321782.9041 340454.5921 307575.1566 361836.668 401902.6491 281977.0179 513098.6239 379345.1158 433596.0798 450994.4685 470291.3113 397733.931 315237.5035 395968.8621 429159.1147 424906.8971 295000.3472 323835.5425 295139.8569 159011.9907 237126.5806 297650.2847 424630.4217 247997.199 196324.3248 235479.4575 182665.5165 186049.1107 190164.9669 144391.0708 179580.9084 168972.9382 145108.2442 384156.51 172265.4982 143931.0054 171167.0404 129986.6316 167669.3302 178474.4675 152275.5133 185582.8129 109985.0675 165153.492 205546.8723 135379.2655 161999.8845 162705.3654 27189.75273 34136.428 19280.21029 16013.06493 18926.37493 24581.4016 11576.20209 212211.0059 210698.7492 188228.6605 151950.3996 199732.8628 197608.4457 201647.1707 2-Keto-D-gluconic acid 99384.15076 1189009.968 740448.5187 893581.1345 389142.6518 419338.029 436254.6338 313268.3358 460210.6779 205973.6216 300309.6694 166826.9763 278183.6498 856041.3878 1129907.925 767347.6494 375284.0804 309268.9898 105029.2987 44271.75713 146228.9847 420090.54 298580.3898 140103.2423 491012.1512 195871.473 287963.6246 221238.5449 613337.9242 987699.1712 762121.3265 1948911.544 1225678.146 1462198.417 246829.1809 1312606.89 932291.5143 1503335.851 640378.1836 1768378.716 1498815.715 1609560.43 603678.5205 527872.9238 487993.3282 249584.9637 181329.6336 418239.0066 272241.5135 1166438.812 288292.9175 550804.3819 503395.1974 822325.8645 620651.3495 812222.6112 459138.5811 1159314.315 1363702.2 1231092.927 91428.42402 318908.3417 424278.5719 229038.1335 10036.81418 5727.285089 7446.405111 4714.172484 1844.643751 2345.732784 4336.153646 13030.69654 32644.33492 4987.252806 6841.677832 3111.507553 9129.090988 32419.80814 522451.6961 460494.5666 292676.8866 372701.9666 320687.7628 306358.6164 408768.7737 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine 351008.1004 388757.4605 477445.1161 259072.7045 401018.0112 407511.5481 378286.5792 286005.6992 199093.9713 336303.6041 349069.6424 444989.3938 668017.3265 376577.701 292763.0216 373155.6669 451545.5392 444612.1679 425736.003 512147.1457 497045.8035 389573.5025 330053.9159 458718.3306 388734.0277 384300.7466 529374.9011 331426.1835 299797.933 411012.312 305956.5444 217841.8462 264475.5213 245719.2852 279829.9448 227240.7312 238704.75 241597.6288 214845.4225 220380.4156 218583.8884 206742.6546 300849.8447 395055.5642 291697.8974 464030.281 428586.4232 215709.0527 155369.0369 288291.5385 311551.4001 368976.6637 290227.6207 137825.4668 200999.3651 202480.6937 313731.2858 206828.239 209988.0582 195532.553 246371.2683 396603.5889 355677.954 299501.4102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239070.3797 197703.1679 143440.736 183378.3726 169605.9454 180174.3114 241235.116 2-Pyrimidinylacetic acid 530509.9885 278139.1893 308071.2306 836488.2727 83943.36168 128074.0509 727561.4932 268535.0324 1382475.699 1775601.849 796486.1879 353739.0819 544394.9771 937970.8276 3365295.657 325553.5712 732203.1252 947527.8051 97204.85943 312321.0674 468804.6624 184290.0948 728536.6431 481710.5753 667556.4597 327457.9929 537099.2489 569725.3237 51384.70455 1259457.651 633222.3204 208211.6604 171636.0103 508180.5038 606711.7905 1458019.6 1063286.502 138231.6442 1061719.612 710940.2347 220163.9942 618479.1241 372097.0326 241396.261 484846.1001 86557.19137 362513.3358 477360.583 370711.1472 264959.6137 223690.188 384693.7358 268735.1682 260383.8779 130502.4178 129461.5159 3508753.99 457807.3074 392761.7137 196412.5096 227461.588 157025.7992 123173.8506 477107.4049 245002.3337 200991.7563 217715.3234 706110.7829 433061.9247 360457.9723 203806.3614 96420.18922 242161.8444 162250.254 105463.0876 159376.8775 162718.8529 239907.5276 499848.5303 356842.3299 533889.7801 441874.4157 561644.28 1354457.174 1736788.754 3-(Aminocarbonyl)benzoic acid 22668.7361 43380.876 46597.76863 225900.4195 38297.33497 47146.80048 213186.3917 87013.88678 62540.13736 46635.74066 48115.03035 35804.84634 45297.37695 56441.54574 108955.8775 53422.74497 67363.35518 87787.1667 23717.34056 25298.72621 31731.65148 43013.55152 34358.66241 49376.58456 218559.182 39005.12047 50085.69918 21028.15545 36754.17478 341031.9297 133609.7729 56289.58024 337511.9463 166860.9863 121240.3652 203440.0305 9807.092537 25006.02971 36890.77151 254065.0625 256355.0912 24225.38647 68790.52526 450638.5525 212647.1024 31283.4195 35796.18152 251103.4792 19863.10325 455522.9894 43311.84859 70580.44112 466928.1087 324143.1361 190307.6456 171862.0893 53253.02162 40182.77351 350400.5868 256276.0916 12280.47975 48615.19869 57698.91412 261142.2845 39842.07962 42052.91016 40997.38533 53296.2057 42537.18556 40227.38966 37418.15708 18963.8716 31536.14229 17510.23076 20777.66442 14299.67572 17651.80014 12064.10979 37658.37627 62824.00533 183506.9321 180481.6202 109014.1201 54390.16906 27827.96515 3,5-Dihydroxyphenylglycine_[M-H]-_IFXDBKRFNXPGNO-UHFFFAOYSA-N_4-Chloro-3-[(diethylamino)sulfonyl]benzoic acid 26788.94014 219062.4852 101989.1334 309542.987 89662.79351 107000.2951 155245.9748 115171.9459 218991.2734 202830.3871 173990.355 62242.60897 41626.5722 243948.4997 391735.8029 195275.3262 150999.8187 117632.1838 110547.5654 59759.57324 67551.64075 135404.6873 84354.76351 85480.38269 130648.1114 51139.83015 83220.58027 102249.048 103818.57 270392.2197 600090.6168 606412.1601 316440.738 310542.6271 108088.1488 415965.2601 587243.0534 574617.4289 416849.8759 306789.7161 334872.2245 479441.3119 163644.7059 123693.2795 75579.85751 54369.83909 104660.3972 112179.596 69567.16233 147544.7738 90698.35552 30602.0018 71657.59348 161757.8463 105719.2831 115264.5936 169248.5158 138725.5849 214043.7012 110755.1438 4113.516206 22842.28746 22431.13236 58744.57485 12303.68734 35687.82953 37664.90826 35117.30794 45531.45769 44712.25676 45602.08481 5084.583595 3278.509842 6445.196237 7832.541518 7746.929794 10834.80054 3604.832553 109645.1486 152716.6393 141847.553 147445.0733 143815.9522 148943.8845 133767.082 3-Hydroxy-3-methylglutaric acid 283119.3636 203513.6452 266302.9443 519524.9792 232945.2604 230810.2465 347141.4543 179668.8407 47069.31098 57350.08617 61895.54875 251702.2426 221275.7248 75190.9523 73867.51672 311190.1527 83953.82156 141451.2896 163883.828 62745.01757 197892.3573 715062.2646 57887.18534 346272.7557 460479.1295 264764.8368 291422.2432 45195.30774 183482.2571 984672.6901 628610.9455 457883.3442 690108.5761 606026.8377 411585.4826 868166.8688 65979.90655 346529.8783 55140.57477 921983.9303 946987.8248 43632.62677 428138.3258 717376.7476 183252.3588 182582.5751 263060.3821 481885.2045 273056.232 743511.3778 255522.2112 247336.1792 576607.9421 867633.8834 462238.1124 425009.2534 333750.0534 59843.68967 972637.5984 541516.464 69755.57579 226472.8719 257620.8627 490335.7096 272920.5507 253349.422 378544.1012 405939.9663 154199.8701 86862.29718 93264.07466 128208.1236 156097.7619 128173.3556 137397.7985 143938.8453 58108.39487 54927.9847 326706.8257 481196.3502 572009.6421 731124.6589 141233.405 50075.33395 79728.59763 3-Hydroxybutyric acid_[M-H]-_WHBMMWSBFZVSSR-UHFFFAOYSA-N 777422.0258 3454519.017 6073159.603 5685589.517 2172220.511 2087628.178 2077645.687 1944547.529 1142093.713 1574029.116 1189538.178 992198.6605 1061106.973 4211200.273 3099318.826 2540667.248 2293573.777 1429368.561 516617.2157 219812.8425 969944.5336 1486411.279 1922062.662 509567.7169 1209132.453 643740.4984 1128173.274 1688607.647 3552593.884 2212930.095 2698518.81 4351278.299 2432515.62 2683616.853 1219907.754 2990023.696 2973108.055 2309182.535 2049838.594 1715311.533 2780109.223 4152010.742 1726779.71 1067567.686 3042152.074 241673.4786 1104131.629 958030.0394 771561.5351 1574436.367 971846.4441 1335774.411 789147.0974 1208392.161 1319711.891 1681942.799 3824191.953 1243296.551 2756242.424 1316205.515 496102.7891 1196871.8 1331806.905 748443.9987 19668447.57 16033225.12 16165554.27 15001211.4 14873957.49 16650649.88 12904146.2 83856.15994 188905.8944 134048.7931 146868.0175 145003.0559 123968.8018 105149.3181 1888275.148 1676475.353 1290762.917 1638933.309 1367359.82 929894.4353 1980850.811 4,5-Dimethyl-1,3-oxazole-2-thiol 100429.4296 361893.9511 251269.1077 1126486.946 122634.6371 288456.1583 804438.2601 573935.5639 516066.5851 738950.6876 851504.1028 39750.65097 106046.5427 1943018.283 1672431.698 312784.059 721751.1753 296247.9268 78603.61922 52571.19099 108407.3238 188855.7095 495749.658 172520.385 489284.325 161696.591 641394.3847 327818.6797 125006.1607 1639552.966 1776260.399 2810982.976 1374049.467 1209026.736 372841.5266 1787335.111 803297.9496 907784.8482 822261.1092 1254368.072 1246991.398 1414439.396 208093.6222 548331.3899 554661.9982 44319.95468 104064.383 550666.6092 22108.69884 1061516.949 127166.3719 203360.5554 277255.598 791903.2985 337740.3174 378419.4243 1035766.675 451878.2189 939035.539 650910.5493 16458.87034 82150.18865 52476.50231 190408.5682 2378.844617 3974.337724 21943.34873 22832.32472 7042.76004 6880.025359 9220.663294 10606.81285 9907.190943 13702.96431 14832.4823 11748.18719 8270.814641 10069.84631 173257.6373 527867.644 460187.9407 526385.329 544889.4676 277538.925 291164.1872 4-Hydrazinobenzenesulfonic acid 390717.8176 188228.0166 425972.5239 193954.4193 612319.6479 454248.4552 132981.4989 283158.6906 130651.5865 430187.7193 145497.15 91173.11407 286554.3066 176377.8166 133800.7604 268830.3954 184208.2046 101750.3711 210177.9905 91591.81005 191777.518 109999.4353 72298.6776 103820.6408 144929.3364 5719.987199 398527.3198 189715.8328 292289.2169 194643.3145 123809.3071 74286.30285 359176.0428 313517.6524 120550.4592 15531.27859 12685.09474 261142.5811 123159.2794 75195.96494 68219.28266 884.5190613 126372.5272 351109.9426 112183.174 456520.4121 194111.6799 144528.6876 388329.5453 0 447083.8881 271808.5493 203346.4352 245709.7745 200380.0304 153574.3446 202702.6374 49174.82574 55038.70489 69309.6289 25338.25067 241406.9709 193956.6212 115910.8805 4298.825806 0 0 0 4345.950743 8534.790079 25957.65944 4325.378647 1652.051603 1727.38075 1774.314438 1434.939704 0 0 200139.2109 277359.3587 307589.2933 195396.0314 243047.0172 177034.233 79040.70459 4-Hydroxy-3-methoxymandelic acid_[M-H]-_CGQCWMIAEPEHNQ-UHFFFAOYSA-N 17245.46859 94351.5822 87587.48221 73618.81365 72637.02738 44019.72705 44920.33884 41711.37072 28384.88009 46726.60119 32487.00925 24317.31287 6783.672915 82455.71634 52779.67997 40675.55348 54199.03753 34303.70368 7439.02985 23611.87413 17129.76292 69274.40201 53992.72432 25028.32862 65841.18982 43790.26211 82894.74671 58923.43018 36039.65327 74106.53633 49253.91498 63859.85719 39485.74182 45488.85631 55493.42694 27893.99267 32924.06279 14982.10044 44324.86241 46992.64919 46333.7309 45243.44455 24501.76855 19769.77196 52110.44487 44032.07046 14931.07687 36991.92591 13976.65106 43803.60123 13508.36545 28626.48796 37242.47084 16383.24458 44962.45947 32808.32894 46655.19049 55014.69272 53969.67588 36205.57218 13042.15302 2413.620141 13083.8565 19437.85386 0 0 1988.587059 4949.161753 0 2407.020366 1353.75388 1404.64524 1469.059055 0 1300.508588 0 1625.637125 1533.830198 27094.93903 30922.76089 21619.60948 22855.50824 25862.81992 16453.6916 36242.99059 4-Hydroxy-6-methyl-2-pyrone_[M-H]-_NSYSSMYQPLSPOD-UHFFFAOYSA-N 101000.4716 69084.43245 61714.51487 51105.89601 77995.34712 57839.27668 55903.24356 70971.92469 46928.20132 88376.70769 46415.87497 62643.53957 56803.41236 90426.12054 59893.95528 47800.9535 88453.93615 48639.97083 17398.93044 33015.26347 54663.96998 72882.66011 74848.94889 43079.19414 59816.7721 49889.30664 85951.3046 83751.6979 48808.99495 98332.66618 60193.24749 68056.53061 70394.16066 75145.87426 77007.80653 55676.33373 76285.88418 58167.81315 67010.47681 45869.7704 51753.12125 37824.76184 36675.22029 40082.89682 40796.07758 47868.15742 19986.44457 38153.44787 7872.0502 32582.79092 35454.3323 44383.12305 24443.7302 22740.60394 29917.67639 27449.5518 70502.71861 40740.17773 32922.45691 31023.11406 29907.08891 22384.2897 26612.94464 28236.65194 19689.41258 12951.01281 13781.29905 21152.23137 10817.17055 13115.5426 12097.39029 6569.328439 3483.256748 4273.723149 7193.59172 4895.368765 2945.998115 6849.655548 49608.07194 54223.867 44513.05375 49250.44457 49035.71982 50101.06503 62691.58066 4-Hydroxyhippuric acid_[M-H]-_ZMHLUFWWWPBTIU-UHFFFAOYSA-N 34068.90994 31087.42488 17607.91969 13906.45361 38959.98173 51571.03029 37977.90203 37678.6601 51926.67506 62892.57842 44007.59839 22514.37027 38248.40277 30754.95542 32368.21936 51479.823 35403.53695 51877.39642 2640.263868 29303.98615 84317.55021 18806.55269 43941.09868 40067.44367 31541.28154 23561.27691 11682.17919 40081.64069 25992.66972 91069.34969 53904.63253 50400.2962 39070.92589 45127.57297 44476.14731 45578.16634 57051.746 41862.97772 39795.17167 18139.47164 31311.08461 8661.72234 3127.744534 14559.84506 11216.77133 11524.84681 2314.931363 2852.290162 12598.30769 2961.298313 2463.310851 2765.455625 2839.412127 7470.612757 6555.733212 11345.6924 20014.26213 3936.782278 3288.912078 5623.763001 1889.766645 0 4625.749642 4246.748506 0 0 0 0 0 1393.798241 0 1693.700334 0 0 0 0 0 0 13069.55569 38281.49333 38972.05031 34451.94117 27462.20658 33915.33152 38175.07278 4-Ketopimelic acid 153492.8282 122051.4429 128048.6473 248367.5923 112827.4651 120115.8756 151272.3726 332805.9441 286721.3904 326891.8927 240566.7349 135422.4057 160869.0389 407049.1116 271406.3292 111811.8623 322910.126 272959.0578 105027.2041 171426.3422 119595.1018 118205.4968 360907.8472 142165.1648 154762.2542 127168.2473 192096.8164 375963.8463 71924.85758 598431.5841 347339.855 147144.5213 170970.0403 191496.0599 200506.4744 206600.4912 453035.9041 110958.7836 299385.959 266285.3833 147409.2802 244954.5514 124471.7903 156269.8567 215246.4404 98615.15712 154504.3871 143695.7755 59603.55621 168959.9387 118836.5843 130610.7416 138670.5711 120928.5259 92124.9305 85952.31623 153485.6286 237864.4324 114268.6702 82985.65832 145864.0352 150661.5971 105829.2308 131146.3548 115433.7918 109756.293 109637.5703 171911.4354 119031.9053 127819.2068 102071.3289 113162.1674 127623.8656 95153.97201 100498.9392 61868.14499 53473.36896 97875.23025 125355.2552 107665.1534 113746.6863 125796.7023 211098.4984 176770.7113 237158.0038 4-Nitrocatechol_[M-H]-_XJNPNXSISMKQEX-UHFFFAOYSA-N 18979.26089 42984.34982 43250.29479 20004.17029 52053.63847 27549.46655 31858.3584 25467.06395 19701.59636 36579.90908 14687.43601 22252.89379 39359.45231 17036.32278 14907.23785 28016.63051 28889.46185 21095.65767 20085.27586 10523.56454 35240.30672 30472.38857 19003.11572 16759.96767 28503.49773 28242.81768 30762.87259 27445.83362 26898.30232 36725.98453 23681.18045 16461.39788 22972.36219 33604.64759 24373.01045 5754.559771 14917.13488 29243.6189 21706.72398 16705.8267 13693.21544 7363.978865 25677.15456 19612.13254 13120.37569 33744.05959 25740.74641 25107.74507 32314.4945 18680.43138 27436.26719 26351.61387 14272.73442 11796.66995 18778.51192 20469.12727 25702.88654 19510.98731 16294.54782 14951.30324 16822.88769 30914.84936 23197.34495 10496.44108 22668.73159 14736.64225 6310.216538 12734.1804 2679.03636 11229.46668 12032.41581 11601.67316 26126.98495 13803.07145 11418.52438 11633.9154 7987.224788 10569.12272 55208.60533 25918.98781 33634.7537 17959.11091 15922.90725 29928.78944 21004.06621 4-Nitrophenol_[M-H]-_BTJIUGUIPKRLHP-UHFFFAOYSA-N_3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one 3923298.964 3656009.011 5887031.507 2560085.176 4245170.458 3355508.912 2798221.95 3395640.674 4591899.847 3318792.362 3421851.698 3855491.901 4086639.564 3075319.4 2618332.186 5782299.147 4110105.758 2718830.474 3534097.394 3785587 3377925.836 3506880.059 3120300.439 3110395.126 2596507.565 3459662.285 2844764.583 3097445.476 3883140.423 3818684.777 3461928.091 2298382.017 3662081.507 4169234.058 2672415.182 3480664.071 3585029.447 3308540.509 3420562.912 2349625.592 2528090.886 2027842.845 3988045.03 3760605.732 3470998.385 3575318.348 4054245.134 4211973.629 4796866.423 3776127.625 3042160.776 3399909.434 4374596.39 2372600.565 3114437.555 2212665.277 3121923.024 2359672.345 2837754.56 2490381.609 4009412.049 3632704.832 4450461.687 3114981.578 1893666.798 1374727.677 1442238.702 1559698.913 1869451.964 1502831.815 1771862.479 4161659.699 3344620.059 3097832.666 2378123.962 2924226.55 3243907.587 2737232.255 3627632.348 6159146.662 3936351.433 2636846.601 3295511.473 3846724.743 3207359.313 4-Pyridoxic acid 528497.7452 879000.5562 961570.9298 668866.8726 888851.2586 490235.4809 398999.7722 517920.1261 208552.5183 685118.973 247527.4854 327115.7955 189240.1952 755893.114 319946.7176 387916.801 597116.2299 306590.7066 97135.73709 62474.3508 202203.2092 782849.7527 547482.5165 238733.4195 591524.3028 424251.6821 941460.185 634911.9983 504679.9531 516442.8676 584995.4561 564466.8739 603229.8568 681343.2885 715425.4121 460679.9274 531844.4525 633792.7224 442721.5293 377499.3167 405962.2396 402052.2061 241487.5565 226836.4159 293260.3991 628473.7803 255055.6659 343201.0004 395865.9137 369438.9835 193603.1077 198523.3159 131483.7547 248279.724 303547.5481 310697.2942 831150.1078 372060.878 501807.9765 352508.8557 81060.53709 145145.9553 131221.6713 167209.9122 46097.11268 28396.75693 27530.72312 31151.26456 27373.12884 29665.16682 22635.3932 1595.026908 8132.291196 1520.77664 3377.58693 277.3925993 1789.118334 5579.200764 601394.427 502379.6426 455349.6814 449132.3165 473116.8744 448665.6581 502226.52 5-Aminoisophthalic acid 155255.9883 152685.3694 95770.91575 219582.0037 97293.56607 173418.1262 201850.4363 220372.2702 572198.832 460643.089 599794.4857 200576.1195 91196.10344 368678.1831 372907.4322 269135.7841 379174.7359 294964.3381 80068.80334 103788.0344 209271.1344 147351.9154 266046.4579 195136.4193 203320.8469 132910.1735 132576.8906 37515.26351 173847.9175 576698.7605 1265712.66 950450.0137 541046.5812 460614.0034 171943.7389 837068.295 1279896.761 655339.2914 882849.6345 571500.6654 549262.1582 716086.7703 108605.4028 348856.0343 404965.2563 17872.51634 46109.68461 253200.9428 205606.4472 364095.0314 44055.99816 32002.53297 246049.4827 397120.3085 216589.0564 210956.8043 153858.6827 469188.1034 244410.6408 233572.3262 69020.33282 15251.60666 68921.59882 240073.3412 0 9432.243331 7813.481419 10585.70708 0 4458.177352 0 0 2471.039229 3179.999333 0 0 0 2497.329464 148562.7507 313727.1897 329874.2858 378845.0794 503943.1149 449194.476 41593.00393 8-Oxononanoic acid 311327.751 119349.8234 236125.1567 220537.0291 393597.5834 218012.9125 206527.4652 332184.727 275077.3236 226662.8339 178026.2436 69627.45191 76760.49893 361990.1751 246750.9549 137235.2246 300055.9569 194915.7833 36368.82311 51632.47403 123124.7669 132825.4318 317379.1811 64451.87368 192285.4731 97908.92216 205995.5605 395655.8892 121706.569 219115.7997 171116.7954 156489.6265 288236.3426 222595.0328 255118.2675 190008.5224 189165.6958 299415.993 276464.6677 417525.4816 284785.3543 219253.8443 112065.3792 133819.0966 179209.3737 177326.0224 48742.59261 124933.5627 184719.3809 208142.8934 78208.36168 127506.3627 191558.8718 183085.0514 177992.7198 147632.4752 193597.0538 201194.4093 216641.6463 112652.1357 69659.46559 87560.4629 154698.5803 78539.49363 125738.4593 166434.9245 75734.93715 142213.2678 195193.6164 133984.5398 238159.2941 86845.38432 8123.333519 31708.40594 35118.64687 31475.33698 33426.06865 28749.60543 544893.2961 205754.7781 175369.3339 200673.1339 250048.6521 231505.1444 313259.3116 Abscisic acid_[M-H]-_JLIDBLDQVAYHNE-LXGGSRJLSA-N 40445.00183 38664.7212 48029.25416 26107.50476 52521.74673 32320.14186 41558.33432 34312.55229 36620.47662 34467.62669 21333.60602 57824.90154 74126.78093 34639.73537 35101.45692 49942.73329 49976.74846 34318.15648 56139.90653 57821.31533 64717.21268 42441.42197 38704.33982 54738.61664 30833.85244 44110.81541 40499.01835 34562.80186 38821.29484 39014.58974 27134.01727 20988.72913 36875.38648 36498.09272 25671.10231 15124.29048 16370.25537 30629.73842 20310.26491 18662.27988 22995.35102 10211.10349 38553.45537 49658.65301 50762.46106 50059.86862 61864.12128 47022.6604 39464.42812 40483.84116 53949.08579 57558.92999 41859.66862 23047.35405 30244.62133 26516.93772 52377.15548 32504.20845 22523.85791 35138.12731 62752.74694 67723.25895 44537.40093 47891.06884 14052.41806 8660.748418 10910.49498 6563.713875 6620.886647 11898.68754 16897.64732 0 0 0 0 0 0 0 38714.10333 29489.57635 25375.28719 23010.9943 25784.39115 25968.86571 30187.13919 Acetyl-.beta.-alanine 263287.3466 281868.5864 367438.3683 368052.336 215562.0298 195638.9791 252225.2286 525175.2231 410267.0976 733282.25 487305.1388 249233.1575 294194.983 606036.4119 485691.9993 222408.257 606211.996 298171.9548 186850.2486 202264.1067 206483.5012 195117.9842 576028.3388 199065.9578 285479.7214 250564.2038 272431.2288 845167.5246 126217.571 1380773.96 1315463.535 419285.7452 741638.3904 701824.1336 228941.9151 758823.9302 2367480.38 192856.5959 2840687.198 4208178.858 717450.2953 2620456.309 233487.5193 732536.9641 1225886.427 175213.6867 253398.1935 411331.6925 147449.7954 1003446.145 207512.2592 258361.0762 622289.6853 903474.4783 304068.5335 245561.9586 332772.3633 2322737.417 729862.7007 365588.814 582367.6931 212730.129 246157.4423 325934.7786 1692547.396 1477372.154 1751137.015 1553781.02 1573123.79 1477272.916 3270902.14 107166.3057 227531.3983 153025.487 109941.6342 92834.05657 75878.63549 95139.1576 254649.7538 330245.9304 347909.011 378162.8254 1050231.229 1131247.196 1276046.371 Acetyl-L-threonine 291427.209 0 6224.694976 221174.2477 2499.819693 212378.1377 179538.7087 3553.323914 7995.374137 1732.647309 7819.271091 0 2286.414526 2671.121848 6759.909678 0 5444.501744 1686.460259 3846.762866 10102.86526 786.9166888 760.0704819 4951.083064 97342.38003 166871.776 103054.8386 151067.1975 6251.965514 879.111061 49322.23911 2729.138795 544556.8043 496247.4899 470305.0845 182543.7747 411790.9308 13275.75586 6948.111712 2454.560399 28445.40429 308712.0054 6794.2173 2295.179442 263663.6674 3243.8578 0 0 187377.0268 2507.373981 220743.3028 7242.274529 367.9361561 176357.2142 234585.3129 279307.5496 304982.3219 302166.6088 9069.316183 324171.8728 301143.267 5009.743744 0 3266.757722 160379.1968 42186.8937 1087605.793 884628.1974 628123.1197 26810.94279 18409.99889 21597.22962 740.6311264 5384.843643 28121.58821 12173.46814 8895.753861 8385.918757 9804.576109 2904.482744 700.0951834 269856.3854 2596.146005 5065.191265 7276.570579 12033.94099 Adenosine 5'-diphosphoribose 34882.50884 283704.2291 358576.1126 340880.6601 225194.1171 89722.33323 76784.04649 70066.1013 104770.5629 286209.7657 102623.7246 3600.904702 8581.289962 337303.5102 262269.8587 155605.2222 335272.8127 59391.04207 9312.664146 8353.161722 5480.721938 279551.2236 111557.342 49098.56092 222567.08 75670.07997 103129.3094 175162.6175 322941.8773 536816.5715 345945.2609 520902.2581 473538.6336 537660.5882 163361.5601 393687.1631 408229.1986 616417.0221 301855.1881 478221.0293 419789.7175 325464.3011 211822.2961 177904.4695 380671.5926 88289.23558 148038.8622 140608.1443 301584.7342 180419.0144 86003.76786 74710.82119 72187.31 243502.3479 284187.8007 256706.6134 221610.3526 296868.3365 538041.317 387202.1406 37215.06762 53515.49383 90583.93004 55859.53252 0 0 0 0 0 0 0 0 0 0 1063.605663 0 0 0 158764.8234 202922.4342 210171.1764 149630.3592 225392.1414 256953.1777 251811.9201 Adenosine 5'-monophosphate_[M-H]-_UDMBCSSLTHHNCD-KQYNXXCUSA-N 811076.5224 3447719.96 4760022.305 4717164.087 2329078.117 1276101.765 1062305.166 1111684.523 1395694.65 2145388.008 1241650.169 697823.456 1122962.365 4319239.472 2139648.922 1929192.67 4301463.852 1349244.084 747919.4118 868415.5756 777087.8702 2280875.988 1561439.544 767696.6442 2357354.913 753266.1259 1287401.257 2254324.633 1519790.353 5980909.71 3586129.79 6691153.404 2530277.339 2745271.284 1567471.849 1848008.754 4452454.134 3195232.328 3689647.274 7441473.146 3520482.694 3121942.428 1261897.335 1705572.427 2188714.056 1273149.638 1714248.917 2040727.934 2844073.526 2539162.26 1365930.477 1509088.166 1653918.63 2296615.333 4156317.136 2020566.796 1125061.768 4803507.208 5581627.765 3516913.362 1071414.793 1161131.115 1626207.266 1395242.811 26496.61861 11128.73985 28392.37563 48302.28409 21713.85162 24773.03384 27477.77654 15548.6102 61614.74253 50729.82861 68674.32424 53302.12195 63698.45132 78648.82503 2229970.585 2314995.154 2320929.659 2184133.393 2371345.152 2585698.877 2706282.471 Ala-Ala_[M-H]-_DEFJQIDDEAULHB-QWWZWVQMSA-N 30038.98493 105848.5626 352584.6008 61140.08285 122089.9293 68504.56093 52095.46808 31454.19727 29098.82778 53918.07709 62011.2807 115434.3963 84640.7504 46635.61793 36250.83415 86854.1925 68040.89805 35787.82484 137591.1566 42806.91263 71584.58878 63667.32469 32823.39152 41894.75144 45761.8203 36167.67529 13797.108 32952.52598 106096.3023 287067.0234 230220.8721 315208.9592 441847.9316 458584.036 34269.78221 405764.4453 292691.4119 368505.1269 255649.7999 414805.8485 339816.6518 346325.822 641214.1022 309412.6393 503506.2544 126115.8016 961415.4192 158733.7433 346115.5536 180867.8893 702610.7868 308788.1111 366067.0135 308654.457 274249.2064 168033.1996 59825.62204 196696.5435 113092.0564 321746.6333 183046.6657 487950.2603 433143.0821 337562.6295 636409.5451 517010.5322 447880.3945 361194.4926 421279.4031 407672.1463 443127.342 0 15619.62964 0 0 0 2163.623757 4557.91049 203004.2273 179043.93 161519.0492 122905.6039 129597.937 129525.7956 144241.0013 Ala-Ser 186654.5971 65037.13072 113124.9249 62459.46245 78932.7795 85951.71716 74918.04929 75563.44703 79376.70365 111423.7957 113634.0411 168829.1391 67762.76637 82696.2999 75449.83632 92801.66437 102863.5271 77342.31401 139633.4075 83009.54462 146460.0937 63088.96504 85078.41244 60384.87363 50083.55326 35476.59651 68398.14282 95205.82622 83344.72087 278745.6882 256216.0227 202356.3358 306077.5449 341226.2831 64570.64071 314118.2862 311613.7469 158716.5223 230677.8261 323929.9286 253773.0618 311378.4823 575806.7826 332308.3674 357679.5305 118357.1439 778196.3593 157699.1103 203731.2592 253397.3606 538709.2079 293591.9523 397766.6535 250007.9453 244590.2507 165257.0461 106820.526 248869.9464 120469.19 343984.3312 208012.4894 277319.0536 226819.6344 348494.3095 62547.03727 52068.47891 72766.45171 90191.11954 67631.63683 78957.18758 61635.07182 0 56457.67982 3732.718574 0 1304.094138 10442.77928 1359.50978 176310.1192 161442.5679 154652.6171 141362.2702 156048.9727 146388.5226 170822.3846 Ala-Thr 139287.4785 214555.9879 331964.7319 207092.8399 281510.5804 127687.321 151258.1079 96080.63053 124911.4471 204831.118 191645.7893 245687.0383 216686.8169 266952.1538 131928.7854 159655.4282 275560.0916 115930.3675 249878.3008 124041.4104 150156.8832 144387.4329 137623.8389 125975.714 119606.6688 73874.73772 110460.5644 183614.8307 199948.2335 768043.0559 552944.6406 371517.3065 842016.6406 786945.0301 126289.7225 623492.2796 681242.8881 387032.5908 554867.5579 779366.305 439890.2774 628808.0512 851698.2054 604984.3139 1114076.243 285437.8049 1080172.781 299146.6739 499560.4304 369111.3686 837045.2148 400335.6381 722794.3461 583266.2563 504296.1668 302794.2658 201946.6172 510227.2191 284718.5654 580537.8974 501305.9546 463585.06 463968.9016 636466.1144 5405.36728 6995.943605 12213.25599 10328.33788 13956.43243 8634.629528 18127.16429 0 23629.07269 0 0 3232.757777 0 0 361876.35 460853.3783 434137.4855 369534.7627 483673.0131 463983.6332 464764.4633 Allantoin_[M-H]-_POJWUDADGALRAB-UHFFFAOYSA-N_w/o MS2:4-Amino-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione 2682475.807 1373856.117 1659878.069 2913846.641 3268609.086 1888279.01 1858409.292 1598730.066 1707178.266 2276353.114 2068123.556 2086881.161 768077.7079 3526559.629 2617784.46 2735377.453 3362421.273 1534952.535 1088511.356 733734.0213 1601872.06 2349927.146 2075403.399 1258916.868 2173237.819 1381966.215 2464859.099 850518.9156 984556.8055 3676859.091 2856719.821 3955948.266 2418614.654 3090342.427 2142895.069 3255259.289 1081835.85 2827497.824 3289399.419 4189497.692 2323023.266 3407272.624 2672279.807 2229834.178 2915662.878 419085.9848 2955723.412 2269295.067 2354059.993 2650077.986 1782007.351 1132064.382 1880354.344 1737321.084 1724830.331 2020996.4 4945583.554 2547064.101 2779372.393 2110059.933 898343.1636 520090.1834 1580605.969 1327681.48 1046689.436 2649938.453 2262932.9 3233797.636 2467881.711 2720808.833 1578362.069 39597.06539 135889.2422 137236.2472 64067.0047 100307.083 96630.73999 48188.22681 3007174.401 2529192.317 2010311.45 2215729.103 2194967.256 1959203.097 1040223.478 Arginine_[M-H]-_ODKSFYDXXFIFQN-BYPYZUCNSA-N 753217.4586 657262.6588 628854.8299 405942.7674 728882.2521 570065.9896 450329.4058 556555.6686 604117.3331 822312.9736 625146.0945 1070762.382 859240.0457 557795.1136 718754.426 844213.2952 585626.5523 429811.6047 591846.4081 408351.0014 645128.4354 427355.8586 550013.8689 315943.3742 378903.7107 432443.4644 392861.1042 546103.8953 661286.5292 535253.9409 456218.6194 374787.2444 541777.3983 378727.7052 392094.4605 660907.2729 492717.2713 754879.6862 379713.6483 362021.1021 413249.6627 538003.0383 628282.2088 402214.1826 946070.1127 947116.6023 578477.8449 350924.9588 456505.8986 471442.0952 670724.8568 466841.0874 707177.031 376778.6665 290190.6515 381403.2888 700917.2834 427413.1406 445617.6599 328371.5128 393052.2401 728747.5041 789975.5321 588455.6718 4246639.422 3224117.848 3351243.207 4055304.135 3238881.997 3400403.108 3186063.326 22879.46531 134146.3342 24146.05656 8639.584262 30080.52325 69004.91791 7681.467107 521949.7324 478546.5054 493715.059 443589.4741 499819.0689 514050.0944 519145.0997 Aspartic acid_[M-H]-_CKLJMWTZIZZHCS-REOHCLBHSA-N 8919367.231 28433673.4 22194756.86 25612196.5 19991512.82 20131069.47 20993274.51 20024655.75 21956884.86 25888095.18 23173100.06 9652172.758 14294554.28 27230816.66 30514042.78 24895155.4 24586730.77 15614020.49 11692734.77 7910365.08 13895574.48 17554959.58 16609672.87 10542340.06 16703451.94 8318232.576 13349405.22 17823345.52 16561421.17 42240930.41 44882356.44 42697155.57 39353914.76 37919866.61 13829895.8 42497763.37 52265032.98 48780284.55 40443023.06 44858915.08 35111434.61 48560207.56 28047754.6 27227073.5 27889748.19 14140686.12 22386679.69 17985580.88 22921741.57 27273193.68 19827819.52 18944064.7 15402366.4 29035785.49 22108778.32 21433086.53 21050557.75 30501504.75 29172672.86 22260026.65 8136902.678 14222123.21 16882937.83 13281071.05 700614.199 575698.6157 685055.9033 1053693.482 589259.847 771953.673 581076.7188 226151.3662 934255.0161 496877.5582 444248.0322 425260.3008 574257.7742 427177.8682 22050820.66 23090143.41 21728867.5 21264335.54 24032425.05 25518744.03 27962007.39 Asp-Glu_[M-H]-_CKAJHWFHHFSCDT-UHFFFAOYSA-N 0 958.2716096 4205.069697 14328.59088 1004.304993 13995.7937 2616.675489 9686.069765 3334.55566 16278.42838 0 0 0 11884.18305 29471.66547 3587.557235 24827.49898 5989.779311 0 0 1921.451915 13935.66385 6700.137818 0 21260.15192 0 0 17117.85729 0 89240.13169 39429.63652 92115.01553 86464.93272 108531.2091 11367.733 101566.0441 94867.0006 91967.6119 96118.04265 152834.2771 122412.4101 113740.2304 95451.13906 43603.51051 65678.2159 4378.683574 19186.12656 31031.39864 23726.56053 78261.66835 13320.8632 18829.36357 63212.83745 89944.56311 66834.10082 48895.50473 8844.265579 92425.16207 73297.0537 92022.23802 0 0 8630.245835 24097.65676 0 1906.454054 0 0 2239.39003 0 0 0 0 0 0 0 0 0 4833.404617 34430.45428 39058.33661 36072.76554 32637.57159 48143.72877 38346.14879 Cellobiose B_[M-H]-_GUBGYTABKSRVRQ-QRZGKKJRSA-N_Maltose 871253.4728 698535.5651 615588.0034 1227861.686 723944.6219 1008842.229 1089383.968 1194908.702 1799936.869 1177342.843 1402520.73 584949.039 780940.7994 1749928.502 1447494.259 1695292.258 2280804.784 501535.3956 910985.2921 646235.666 858026.6446 434908.7994 901025.2256 460501.1959 574432.4342 535222.8465 432826.5327 553683.2973 318100.9161 1383144.683 1104154.063 957417.0635 769629.7166 732076.5804 1076562.11 683414.976 867243.4875 664671.8289 652925.779 245544.7475 334552.4781 466689.4253 445053.0306 911101.0595 778455.3323 626754.7679 630091.444 806055.0308 490015.3135 844334.8631 968601.4832 477097.1429 467256.0285 478640.9851 565246.1448 396053.1712 1549722.582 447172.4764 647829.3086 402504.5421 1245029.444 214380.8879 287490.2108 577278.9058 2326.152166 0 0 3417.735087 0 2502.905777 0 20450.93817 56109.61008 77192.19413 40898.68504 73851.8542 31473.46911 58039.2252 817601.4092 994995.0712 796012.4227 836494.2625 837614.5736 985833.7925 978724.644 Cholesterol 3-sulfate 1197171.619 1817317.1 1680202.573 1534951.302 2055591.034 1240403.779 1166518.391 1095687.947 408686.3334 1668528.564 723437.2359 871658.002 728686.0978 1378326.799 757478.116 883714.9789 1316070.482 1017215.559 588515.9681 595448.6455 620520.099 1783933.185 984791.6105 1299122.807 1447927.055 1193100.599 1463318.495 1237601.127 881912.9837 1603977.829 1512171.701 1518768.604 1781791.912 1506434.965 1086055.782 1199990.038 1023972.239 1473765.301 1560402.184 1492736.868 2088593.307 1339878.9 1306055.052 1298428.938 1083129.627 1519973.045 1899343.579 1235146.839 1851583.494 1863309.741 1105062.107 1203844.902 993667.0246 1142143.677 1399093.943 928825.2308 1664222.255 1111719.721 1073740.013 1248340.076 769815.0041 1045330.734 1033004.704 794492.697 281416.1107 296893.823 230688.4376 273319.6958 239560.479 385543.3751 334267.2515 0 464079.3385 17858.47583 7735.224549 37733.24424 28471.58711 9059.924759 1233816.87 1296900.035 1099821.131 1158610.489 1222341.293 1209907.093 1357168.7 Citraconic acid 234302.3421 2700194.041 1667183.179 1974179.512 1021970.305 1113684.29 1164380.473 895722.2327 1251125.283 720471.8151 528151.1508 288511.9057 512616.7094 1581746.636 3135256.123 1847555.451 808717.1526 710736.8613 154843.4639 154266.88 353903.3658 1004156.941 586291.8564 178482.9068 1004642.094 363061.3482 513374.68 347762.3282 1575264.055 2625136.099 1365787.985 3376769.8 3393212.848 3321132.553 700974.3181 1839461.103 1092780.73 4793378.087 1095689.359 3664856.613 2755718.474 2226767.9 1190536.314 1512325.506 1436114.889 532438.9188 248144.6664 810733.6543 1587550.603 1910499.051 403135.7038 1558581.513 1322739.426 2218281.776 2008539.676 1808174.367 1038008.604 1457584.44 2602002.979 2223480.594 134222.6883 583406.2676 1051402.866 422910.654 109161.1946 102767.282 102429.7134 164753.0548 110529.8936 129673.6504 124403.9839 110247.2384 113592.3041 102160.4072 89209.18773 82664.7392 84359.64025 90539.56179 1345337.907 1449890.938 1308774.514 1263832.145 1284571.719 1083463.702 960159.9063 Creatine 3326279.441 3994923.814 4547185.669 3816880.119 3390741.571 3087687.41 4129864.599 2838164.054 5640327.824 5588014.274 5806545.261 3718562.893 4144039.503 8581643.228 6304226.285 6339577.869 4685382.486 3041097.041 2765148.034 1216573.126 3575437.15 2319340.539 4202945.467 1993437.748 1993252.596 1688072.677 2539711.138 2700594.026 6627134.661 5326956.54 7116453.039 6911240.149 5977472.871 5621369.515 2240086.16 7873124.677 9052159.379 8202746.698 5633456.682 4646303.328 5002678.582 5902500.054 4059485.468 3216841.413 7392565.43 2207297.233 4485507.477 2539683.499 3060422.682 3140974.876 2863450.034 2217950.799 1960014.715 3013847.729 3237749.843 4026051.605 4174474.43 3695245.969 4597036.892 3796536.162 1311036.723 4157249.957 4020250.145 2023626.37 3122449.27 3027305.435 3246986.338 2729245.302 3502986.901 3658731.256 3910161.001 0 2355.869094 2096.925213 1733.028451 1803.924199 2039.344675 0 4411727.989 3938869.541 4036157.101 3722654.748 4059740.995 4036169.34 4201941.387 Cytarabine_[M-H]-_UHDGCWIWMRVCDJ-CCXZUQQUSA-N 286124.6761 55590.00834 53734.46887 125670.1045 202465.9413 292238.8597 179396.0619 169756.7879 141286.8872 117831.712 143704.3569 221829.177 54270.99121 111336.4829 151361.8887 265165.73 114779.2771 117449.7173 42412.8385 61969.51166 191747.9132 162233.514 113400.9914 90337.01121 98817.26937 103354.6718 170149.3855 136179.3654 63564.33198 203370.4815 232388.8602 335983.2076 328026.7631 361575.7523 190455.6917 185596.4831 212936.8644 402256.5532 186824.3175 167952.7927 173109.2819 232377.717 351697.2024 370255.865 244364.8231 23762.88829 65997.81756 224156.3866 228613.5624 167787.7581 98669.54506 114128.7843 247021.178 216644.8345 160658.4361 168610.4527 188182.3628 113360.9334 72418.19214 141109.6677 100325.825 94110.11196 341884.8332 246343.1055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269802.3971 229775.5697 192561.6558 169705.9652 193261.5557 151756.5572 176215.466 Cytidine 2',3'-cyclic monophosphoric acid 129155.5617 317494.413 200800.4985 100621.1531 207165.2619 173391.9414 129152.3264 78095.59217 44474.7411 120336.224 15935.23681 39613.6871 47038.71797 81733.96569 42921.38206 66634.61441 142903.3461 81344.83431 11320.35389 22966.12607 49940.55986 172149.7341 112416.2612 80335.39508 252945.785 85606.01341 178375.9355 137157.1569 91465.77256 734548.2535 334009.9377 576538.5657 809932.7384 882347.1392 101009.9336 301259.4428 619355.2513 414002.7068 467194.7677 712382.4643 531489.0724 482567.847 624392.0517 905000.0786 473717.2618 96140.30052 602379.8569 685960.6007 594209.3461 664434.9269 627408.3207 981308.1473 701831.6101 643933.0624 573567.7351 579298.491 241545.3182 604411.9756 410935.2069 718661.0189 428155.2863 571335.357 783042.0847 665189.7691 0 0 0 0 0 0 0 0 0 0 2447.669224 0 0 0 393310.13 361487.2913 361982.5726 328341.3229 342848.5582 347992.3831 352166.5418 Cytidine 5'-diphosphate ethanolamine_w/o MS2:Cytidine 5'-diphosphate ethanolamine 3219.589216 112543.93 131096.8694 175717.4472 95106.22384 35621.44514 25342.97017 22515.10086 45769.08626 137696.8822 49302.86095 2662.079617 4016.500342 134371.284 147489.2886 77495.70044 161589.0342 22708.95067 0 2699.571561 0 108126.2561 57824.75288 7207.943667 96520.72561 21609.92394 39035.75666 102110.2311 109803.8577 236323.7783 209266.7598 311974.7682 189609.9949 208041.9891 84190.52909 227429.8186 274910.3942 308512.5066 217929.7586 396851.8064 278878.5835 303834.4016 104749.6602 67840.85069 88966.93108 34912.18243 46252.54368 82941.99507 158745.444 144798.3398 42407.15022 20704.65108 42887.29672 186573.0497 160661.9803 162808.7256 68304.9434 270383.3578 397786.3774 218717.4203 6569.131605 14115.04165 49335.28955 28958.17663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93407.17839 102055.1123 105364.462 105275.3696 123677.4987 144051.4311 138796.4774 Cytidine-5'-monophosphate_[M-H]-_IERHLVCPSMICTF-XVFCMESISA-N 108658.9606 126371.0715 38488.17643 22086.76765 64018.97194 69028.25761 54849.44103 23211.96082 4923.719213 81971.49023 3604.524053 55100.56562 51289.96974 8926.294203 0 21846.96548 47992.43731 22098.32017 16964.29755 22725.8713 31362.06803 79084.71064 41252.71922 45209.33064 73637.64809 17138.02259 87830.07881 60445.2103 56344.23262 570639.8477 372725.1942 411352.6383 520864.7053 685695.6403 24217.42801 203343.6859 381789.4653 271177.3525 540934.2605 645459.575 390394.0067 440473.6606 562978.1326 904206.2914 582667.2072 58368.23115 564396.2419 581551.5975 560479.1114 535631.2145 631502.9011 871291.2803 665682.5707 479052.6761 472430.9973 544111.9127 99676.63022 673577.0091 289210.6086 640553.5924 412748.8226 890066.6812 910140.1862 640065.2866 0 0 2489.332612 0 0 0 0 0 0 0 0 0 0 0 319609.0345 346456.3818 301357.9995 281228.1049 305186.8771 315664.3928 324306.2756 D-2-Phosphoglyceric acid 1162776.399 1001201.266 1329122.003 3941035.023 1207466.41 2753756.252 3407901.098 3852495.255 8433592.706 5271738.669 8297591.223 868099.4316 1575793.032 6065146.791 7358943.985 3065180.088 5600064.27 3040653.521 2317700.286 1969090.61 2454566.962 1541483.162 3818185.583 1689277.821 1463348.316 1160338.345 1374838.243 2609445.123 1036812.821 4586274.396 4946816.687 2304640.386 3647850.13 2950167.671 1640788.109 3218982.421 3477685.613 2976391.413 2977747.503 1658976.155 1117650.116 1759472.525 1191875.831 2459069.844 3173865.069 495994.908 1411049.745 2371897.259 872778.9516 2301790.374 1345516.169 1366975.134 1331509.909 2201142.664 1510734.562 1367355.72 1520465.769 1634847.261 1773111.522 1109867.625 1057425.954 673356.4673 1019739.649 1418097.079 213059.7307 347559.944 341937.2364 292515.2818 302551.5085 626193.0208 132340.8658 15899.19108 58557.61528 79388.16152 64380.5816 34715.94549 46682.22608 96464.56121 1506730.948 2055266.027 2500452.299 2457335.591 2918022.609 3641220.407 3513008.733 Dehydroascorbic acid?_[M-H]-_SBJKKFFYIZUCET-JLAZNSOCSA-N 16850.63383 547416.9299 186734.372 213511.5735 94195.5405 359836.0154 163656.7812 91066.45365 1111173.898 210478.8645 2288879.086 399868.5139 1908178.534 127179.5543 797907.3832 2216881.076 198157.6813 288417.223 2582729.994 552579.8951 842387.6304 184259.9827 54227.31901 1228047.976 126152.9889 737234.8044 37572.49496 20056.43725 615690.5409 1170986.339 6629366.991 7743663.191 2358758.671 2183512.78 43330.49481 6542361.795 3880947.14 4336685.901 3619117.29 2995325.539 3739172.129 4092041.865 5932873.405 3135483.821 231364.2682 203819.6644 6019494.363 1100718.295 816477.8989 963059.0989 3170346.691 1865270.147 759227.4364 1488208.439 1348094.078 1081805.639 90464.71712 352391.6836 507491.0286 1699099.848 868539.3931 2277811.158 3110191.498 1548591.632 1152.647369 0 0 0 0 0 0 0 0 0 0 0 1528.88294 0 694099.8429 1016723.799 993799.2919 651262.3077 529498.7555 403180.2155 433154.8809 Dihydroxyacetone phosphate_[M-H]-_GNGACRATGGDKBX-UHFFFAOYSA-N_Dihydroxyacetone phosphate_[M-H]-_GNGACRATGGDKBX-UHFFFAOYSA-N 262443.2922 1374278.851 2047852.101 937085.3495 805165.6605 1002886.187 811913.839 1009788.847 2356490.168 1990160.441 2129311.036 293280.7386 1303719.351 1409757.321 2022731.373 1483898.289 1723862.345 551776.9165 981260.7168 540571.2114 750755.766 597000.0597 694593.2511 506778.1787 527896.4298 323198.1687 283109.0036 691000.9612 2278847.761 1638444.962 2789091.845 2815510.307 2023942.514 1321891.226 391949.0931 2591993.826 3132184.155 4040746.883 2774533.372 1617450.243 1352610.916 2153832.529 953620.5857 903175.4862 756539.7246 385068.2574 796281.0885 519412.8837 1661211.837 600637.2436 525640.3009 1515989.277 243070.7869 749145.4152 404826.0507 380419.7897 592500.0137 417601.5386 408626.6801 371511.497 180808.4996 1234971.313 1337729.521 294406.3684 0 0 0 10328.33788 0 0 0 0 0 3186.389151 3015.843044 327.1139143 9079.879808 0 881549.3626 819919.7219 839701.7537 713383.2285 969860.4152 1196339.718 1074138.399 Dodecanedioic acid 352010.9589 344785.2136 582941.0652 275509.5741 407172.7229 302083.3501 277049.3213 314069.2047 292508.5664 253629.5191 266251.8621 345457.7482 359690.6295 362712.9998 304607.3078 361293.1898 437664.1462 206288.3247 254699.0603 182408.1142 237159.8821 381063.2051 268236.3236 175472.1898 239174.325 257476.2105 300768.2855 274432.3081 245424.0949 304047.6886 240257.3939 213419.968 279783.5673 413873.8989 257239.8462 228111.4337 264377.3297 258543.8155 207991.2338 202677.9053 194454.6796 181315.4668 299630.7788 334305.1333 280414.4517 340269.6804 278636.629 283827.8151 243584.7933 246124.9481 263919.9683 337736.3784 267684.5089 263979.7524 231938.6336 219189.3342 360864.0576 226085.3591 243215.0861 221609.338 235312.5893 328534.7242 338495.119 232718.6489 453463.5502 318433.2875 355257.8907 362257.5392 322049.3555 310339.5577 288967.9049 165813.1467 216187.14 133877.3329 167616.1919 165467.3024 117070.8957 84581.4036 400057.6565 372878.5308 312770.0292 306498.8299 349452.4472 345997.7812 373426.6239 D-Psicose 1085112.511 1035953.14 1144838.645 787798.0291 748310.5687 973574.2794 1138775.39 1035117.863 1875520.411 1081772.86 678800.4766 588792.7433 1123190.685 1129889.912 1015150.466 1376843.795 847464.4789 840085.7435 304798.0934 664141.2359 1771574.846 437182.7807 964292.0077 895894.4802 1089752.924 5791679.006 801386.1334 744386.4652 411490.2804 1136528.727 1003334.333 1387889.767 1215077.18 1023358.886 828752.2887 1546463.879 915928.3186 571838.5178 846877.1229 659523.8894 742418.4503 755360.7632 420900.7011 1360522.099 1489337.541 1823876.906 783738.6767 1123459.615 1512478.971 812971.0549 426914.5051 721923.7074 934111.7536 632894.4615 589436.5257 977366.2087 2101309.194 1410446.992 426886.5442 567444.6734 6519096.639 2028869.702 530116.8627 1203979.611 8443343.964 18948453.83 17043770.45 19269185.62 14676584.35 11693646.96 8101634.343 435892.7612 585065.5652 987501.6148 686632.1634 575596.622 875974.0228 558381.4571 1036268.877 2105837.851 3242655.876 1206982.673 1372236.408 911493.1675 1291962.422 D-Ribose 916694.2764 1302958.831 1277627.388 955317.5063 1249681.264 836695.0746 770914.5014 870728.8822 456719.8937 1090009.682 539914.7771 766405.0019 810802.4665 1190753.255 521199.436 487336.5751 798220.1796 506697.7525 361822.9753 411826.0789 372758.8065 679848.7806 888172.6529 445609.8778 545928.0695 335136.6461 505825.2062 874122.1243 507902.3202 1092052.666 412851.6101 411323.1472 733014.748 802064.8966 472398.5717 350753.5191 361819.9423 673713.298 507244.1966 424949.5304 320010.2274 365019.3876 374239.9942 831151.0418 457296.0168 1105054.866 465015.4858 638396.7643 974915.2636 676573.6971 824048.9649 957404.166 467218.7399 536953.5942 367564.0747 279749.1883 1146277.193 371664.4404 219180.4955 220455.224 222455.4484 511767.5492 333046.2086 355275.3739 0 0 0 3548.817536 0 0 965.3350452 0 0 0 0 0 0 0 574110.7891 600007.3489 570506.3035 509981.0787 587666.7584 582222.3597 592411.0918 Ergothioneine_[M-H]-_SSISHJJTAXXQAX-ZETCQYMHSA-N_w/o MS2:5-[(4-Fluorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol 33167.20742 198542.2552 267287.4955 161903.286 175560.0512 97810.42557 101422.6986 82237.98495 112221.6569 184173.392 166481.4559 96890.73315 92905.28673 204070.7019 160227.9628 161835.7621 159416.9438 90664.17576 103647.8992 25620.07964 68154.24322 154172.8212 107106.6645 59046.4327 139482.3057 79281.48463 150807.1285 133374.3967 196465.3312 468563.0568 417863.659 743955.093 465375.0972 682474.8152 133014.3412 567880.7759 403133.2756 603050.3931 460547.8964 585202.7054 534136.2929 388880.3623 332507.1726 217002.3994 305714.9964 126216.5018 295767.4283 236001.5247 247086.747 235910.3835 270906.771 163023.4113 167355.3236 298946.3297 210656.202 262862.8674 136342.261 489308.0043 276942.9135 425968.873 54194.13437 224247.5085 269783.1932 107415.2707 16645.32576 8029.88544 11296.07934 3187.541517 10004.29255 8744.35407 2324.086962 1432.505972 0 1683.716995 0 0 0 0 229322.1709 252925.1088 210325.0685 184138.8407 204498.3441 172415.9486 158792.0326 Ethyl-beta-glucuronide_[M-H]-_IWJBVMJWSPZNJH-UQGZVRACSA-N 11809.14869 14944.93511 12817.30116 0 7432.586471 0 0 1438.160105 0 1640.887171 0 0 0 0 6822.308844 14695.18637 5124.947486 0 1351.027524 0 3607.974818 4782.629289 0 0 0 3461.488098 0 0 13983.09217 279.6787441 5871.375609 7590.831355 7891.7959 7626.150873 1100.077846 7696.75746 1300.160438 42120.68586 408.767429 1931.557557 5396.107851 3680.306237 23585.81458 12621.21561 1264.882294 6718.483374 7602.253029 0 20182.75782 986.035753 11345.05821 13922.22939 10804.90084 1480.179364 311.8824288 284.4556361 0 0 1474.366023 3327.031988 0 13078.22461 10574.25142 12240.5659 11953.50209 46107.46751 60390.73618 25068.71919 33509.46911 28259.50646 30252.40079 0 0 0 0 0 0 1373.720684 18185.39196 16750.731 6508.833219 0 796.4254653 291.9146105 3659.590963 Ethylenediaminetetraacetic acid 23423.59925 0 0 26736.69795 0 8390.225035 238135.3003 9419.428641 12672.15144 166039.0699 44351.6379 45473.25056 0 78156.35938 245180.9611 16349.96743 112287.6324 5448.702881 94049.31994 31956.92599 8710.518348 15653.09087 34402.17594 4606.5106 14954.84324 318069.3159 182945.0785 85778.42444 0 102975.3333 15928.60408 86091.68102 9217.559969 55707.55944 111565.1805 20015.35114 80491.10898 5066.592084 34505.6429 6993.096828 8330.479171 30083.74726 44268.90222 133279.0977 5046.001022 0 305974.9392 42319.09294 2261.622838 21284.33163 81368.94654 0 37617.54961 33266.97618 47272.3387 5614.036455 20312.52518 179896.2332 133999.1121 17520.42284 431423.0328 0 0 80945.98445 1289551.139 1024730.443 1225520.757 1057651.533 1257890.823 1122925.909 480342.0076 0 0 0 1851.971413 0 0 0 1488208.858 1427169.293 1335710.071 940728.3467 1594308.398 1511437.14 2842725.756 Ferulic acid_[M-H]-_KSEBMYQBYZTDHS-HWKANZROSA-N 44568.46896 77567.586 88263.71338 52262.35952 48560.45658 44668.30524 53360.56605 45325.20893 58320.28657 38601.33094 44666.21837 58640.45914 93439.10503 65044.5558 52704.95504 48989.02746 48767.71328 22302.46587 51199.75395 33723.86299 42829.65978 44564.84292 49930.8308 35938.43091 39577.01731 30253.89351 66931.89183 38977.17884 41092.78677 34108.90556 20617.62897 25777.90563 33740.07797 47175.55153 48209.34006 18363.98788 18317.55448 24517.30165 53738.24823 21278.89652 20703.57675 24052.01737 26353.53097 34056.82257 37701.02947 54353.25317 44360.04505 33932.49224 23978.5445 18733.61562 31104.28002 40777.61248 23442.42341 25415.49426 16902.7872 18528.82284 65138.48907 21546.5245 26043.09232 19666.8095 36752.53732 39847.21074 33426.02414 36391.04292 49125.83086 23390.45811 45444.45826 63176.94498 29649.00016 27586.33157 21323.05162 14987.91297 20182.92632 9696.548536 13190.87282 12549.83436 9290.904022 3043.975557 84755.39646 79187.05476 51600.0941 54768.78613 69752.11868 66585.81137 85989.02244 Fructose-1-phosphate_[M-H]-_ZKLLSNQJRLJIGT-UYFOZJQFSA-N_w/o MS2:N-(4-Amino-2-chlorophenyl)-5-chloro-2-hydroxybenzamide 517802.4004 1307615.735 915839.8252 1566703.889 864965.5787 1422870.78 1193947.569 1435471.946 2143636.324 2407008.756 2457316.412 395237.8899 2846898.015 1831708.651 2142921.412 1831573.777 1772055.739 1389297.289 1964593.009 1047686.185 1377769.838 705199.0002 889691.8427 641090.4676 642978.5 803239.5321 467686.2392 658502.1929 577838.0623 2843978.171 3591677.106 3894616.601 2256699.541 1819118.805 463306.4283 1958289.926 2298257.72 3083045.052 2120208.2 1390400.373 1040527.604 2217957.215 1262421.493 2015876.12 1134660.294 438977.2448 1933655.869 1188990.711 1280913.724 1163159.472 1497438.697 2693760.825 794461.8101 1134152.03 956077.3576 923262.9135 832062.0178 767773.7232 642444.7663 750794.028 522794.9921 1266210.695 1224361.121 1186210.878 60589.73226 75859.04477 73743.26542 24120.76928 68860.77572 59046.63144 90567.99098 49058.10564 75906.07661 52400.76597 59227.69723 60990.60739 37167.78653 37787.74014 1397655.596 1344019.843 1303802.822 1326677.725 1422188.064 1502553.708 1558357.674 Gallic acid 4172.413592 49303.70101 10265.241 32290.29093 11823.07719 19502.66568 23221.10043 21846.60698 55278.86943 33027.35237 73142.58965 2562.469528 34063.07436 41806.76234 69927.89529 47968.35931 27255.45246 8506.371856 26570.20798 8049.041757 12456.01259 11784.20751 10264.46357 16293.83882 16941.88675 10000.53164 3467.586455 9193.148292 33878.14773 83354.97684 181625.4292 156125.0093 70913.96723 55467.05705 12738.11569 111548.9582 106880.2477 147182.2065 114919.3886 59219.83777 73087.6538 84185.84798 63495.99368 30843.66165 22346.57595 11376.75822 25628.60973 12617.31701 29302.26219 26511.27843 4286.770263 10679.3799 9869.397345 22864.62492 29710.34546 19753.40019 14299.50591 23355.78869 26787.09409 12560.8281 5807.458336 15063.34991 7764.37384 2815.319594 30531.98216 21294.84419 31969.57024 5932.280125 11532.76511 26955.66258 0 2694.36496 1712.196006 3307.79569 1615.068488 1033.679969 1190.243293 0 50570.06622 52151.42029 47964.50555 42313.88169 54803.0353 42052.5622 59402.85377 gamma-Glutamylleucine_[M-H]-_MYFMARDICOWMQP-YUMQZZPRSA-N_gamma-Glutamylleucine_[M-H]-_MYFMARDICOWMQP-YUMQZZPRSA-N 2346.166871 0 55790.36708 4268.72269 0 1924.585289 2712.070472 2050.867368 1321.223187 7342.610248 5423.619817 0 0 4317.615533 7596.520722 9996.663303 4631.889543 0 0 1243.850659 0 0 1341.351888 0 2840.119794 5305.583695 0 1460.180122 1144.326465 13180.60464 17423.62548 30008.53851 20745.94318 17248.36569 3700.976182 17119.61273 17268.01321 21740.05858 12835.10169 18473.41648 13579.90726 15831.29216 0 8164.827498 6779.537183 0 2190.505722 5263.180288 13826.173 3310.186908 0 1335.911563 17588.12371 11007.77911 4168.769396 7068.013504 7624.180445 5598.877039 7910.511636 9674.216618 5310.088094 2180.406553 0 3103.718186 60658.8911 47455.35528 46475.76788 48511.69629 53300.10189 53752.17514 60863.94619 0 0 0 0 0 0 0 4325.274303 2051.825353 3776.137353 4956.707073 6885.859093 7060.074637 4334.324308 gamma-Glutamyltyrosine_[M-H]-_VVLXCWVSSLFQDS-QWRGUYRKSA-N 15032.001 3272.480455 11001.06342 2658.02022 1839.604667 18559.00456 7866.965762 3612.892676 3310.197444 16604.98652 6111.698839 1890.101431 0 4644.121782 7572.639559 8644.227275 3124.164474 0 26354.4625 2454.248123 14113.88561 20986.04441 4463.920706 6303.591687 4267.982217 3635.781337 2724.745736 16325.73343 4034.394328 30542.10898 20107.20961 44743.36631 46524.2315 39555.75755 5619.826253 27843.56936 35181.98848 58141.95894 32224.17302 56259.83312 29755.0374 49817.52742 71141.29729 35794.21021 35520.09796 0 130000.2165 13377.56622 90977.78546 31886.07742 88344.03036 135640.5211 54740.66337 57015.89268 26978.71612 19120.257 6620.358554 35398.84719 7753.680306 44352.4671 24199.3449 22583.78566 26499.04817 36459.70925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44833.86697 35708.97863 27061.87292 22616.15394 23610.79386 25437.38592 19945.3091 Glucose-1-phosphate_[M-H]-_HXXFSFRBOHSIMQ-VFUOTHLCSA-N 736245.0025 789593.0174 660145.4194 924990.234 585372.4184 889410.1808 782426.0905 766204.6161 1102496.494 1322578.45 1389562.96 413558.6755 3057122.736 1132711.399 1100587.25 1774242.867 1140882.273 792714.0053 1787618.877 2290927.591 908662.4415 507857.9137 535164.4035 435411.8881 402120.563 508713.2106 301629.2035 348862.452 432972.7281 2451475.831 2165998.191 2084073.741 1312502.311 1510049.918 315339.6719 1224699.259 1198540.84 2328184.548 1362164.65 871820.9513 677291.0839 1148548.422 1018933.927 2105832.328 749645.1981 293925.0585 2125368.131 859604.3384 782625.679 791472.9226 1969033.818 3041059.587 1063256.201 747788.5229 579988.7918 592293.3587 558278.1576 476445.396 401182.1166 504525.5637 391748.7457 869548.1002 892297.2695 1160957.514 6508.615476 11631.84565 15651.64024 9313.248183 3222.514058 21183.75624 2787.476343 164378.319 78542.19304 39866.07336 36081.98657 28610.6914 17117.98395 12778.44454 1261220.14 1197171.012 1261231.655 845958.1806 885563.4948 851465.2311 902900.8862 Glucose-6-phosphate_[M-H]-_NBSCHQHZLSJFNQ-GASJEMHNSA-N 1823077.166 3231852.473 2439266.88 4474207.235 2730338.086 4517706.649 3872776.01 4356087.676 6607031.468 5774193.795 7767314.813 1190039.238 8066695.552 7295717.698 6993703.176 5934569.442 6436512.363 5176531.501 6456968.99 4259421.112 4794511.486 2400255.856 3175772.623 2714980.401 2575471.952 3031081.305 1210263.9 2149033.76 1645474.373 8402224.272 5944092.249 6123144.917 6609565.888 4847668.009 1640255.357 5052498.977 6274306.007 7656646.468 6199086.167 5466197.145 3391911.286 5263543.178 5390468.498 7495986.921 4812436.496 1215555.021 6697385.223 4678930.402 3746717.474 4360074.592 4952603.655 8046676.694 3167781.53 4530147.286 4074811.271 4105253.731 2848529.339 3187548.224 2465662.761 3151464.28 2076626.483 4553364.64 4417427.829 4154981.764 62237.46912 94747.30021 84265.09136 94852.53933 77156.99551 97208.03646 49214.95118 68733.58677 59439.30665 74126.14655 65133.55936 53476.5827 57630.46256 67906.32928 3873828.885 4053675.871 4303035.275 4078487.891 4519609.944 4730775.275 4823793.104 Glu-Gln_[M-H]-_MGHKSHCBDXNTHX-UHFFFAOYSA-N 0 46153.14096 54336.85871 47232.8267 7095.791697 0 9125.822931 0 0 0 0 0 0 0 0 33999.6127 0 18030.7623 4545.317408 0 10261.43182 26397.91238 0 0 10448.45047 8708.567769 0 0 60437.91039 20923.54043 76464.54692 61249.44768 27528.1322 44862.70249 23811.18498 60230.63875 0 92905.8697 0 0 24899.85967 0 27381.99373 9136.378243 4877.865408 6051.492342 5993.936415 0 9673.334846 0 0 0 0 15403.55224 0 5386.30511 36465.58731 0 17153.71075 9920.958224 0 0 6661.648967 0 251599.8677 211202.4271 236397.1425 295335.1531 233920.8455 14433.22561 0 0 0 0 0 0 0 0 19265.78554 11214.92682 14870.59791 931.9740104 0 0 0 Glutamine_[M-H]-_ZDXPYRJPNDTMRX-VKHMYHEASA-N_4-Amino-2-nitrobenzoic acid 4626836.856 13111318.28 14122330.16 19771156.13 10630162.26 9169037.528 9409448.265 6922703.274 12555426.04 8775435.805 8289266.94 12680639.45 7302663.286 16861783.71 25847730.67 21981607.44 15191507.26 9846733.795 9699728.295 3764234.737 10397795.7 15064307.25 7923780.875 6623779.831 11068316.16 9219975.821 9164842.957 11037150.16 23908861.37 14568073.04 30658941.26 24510867.73 21566212.35 29315338.21 14072884.93 36647517.27 38110608.69 36709593.04 19201833.35 20272287.19 29923514.24 30483782.99 21736822.52 11905419.73 30897185.09 9609070.861 17429430.06 7118914.972 9423330.25 12566951.21 11475515.24 6270789.977 11296269.39 13290727.92 14138947.14 23049783.88 16574062.68 18025461.83 27115382.97 22178404.7 6169251.937 11265156.16 17695090.81 11069006.31 11860944.51 11245453.46 11679002.65 10826447.99 10604235.81 10831585.72 13565667.75 158962.8892 292692.1013 144688.9047 139897.5667 128410.9659 309480.772 123035.1614 11142925.33 12286976.7 10618771.33 11469172.78 10307294.49 10519646.96 9244968.993 Glutathione (oxidized)_[M-H]-_YPZRWBKMTBYPTK-BJDJZHNGSA-N 94413.36606 229127.1857 277429.6676 763035.5853 193884.3618 319759.1201 228680.4984 300866.6869 390530.2238 381580.0353 242282.724 30941.38376 32963.28003 681846.0076 753055.4788 247767.7007 459387.247 205851.1277 32487.49908 123741.3453 94239.95845 245908.7596 216063.6 140988.9904 255150.4323 69016.46605 111472.442 273581.187 339299.4274 654976.6755 615241.6856 764373.6608 770314.2143 974495.5794 299908.7228 684047.9686 756270.97 1263592.22 617990.8325 940885.7233 602712.5739 712039.5276 176985.6018 323459.3177 534700.2423 44316.40056 53630.52334 153362.111 284548.6595 390225.5107 65698.44573 194622.4013 172790.6757 533803.1678 404540.7491 362393.1437 299854.3943 520863.8897 730581.7004 360261.3178 55384.69937 71130.14419 158002.8721 120214.6749 24697.39096 17475.99389 46181.69555 17923.12712 6666.722115 18945.77098 28231.05203 2421.561959 10120.89553 16123.64029 21740.02111 15054.21849 17954.57402 23454.62274 201402.1368 251504.2971 339297.2829 262517.9492 377285.323 489722.6938 417797.5193 Glutathione (reduced)_[M-H]-_RWSXRVCMGQZWBV-WDSKDSINSA-N 338596.3664 898848.5148 458022.2541 1936725.664 259474.2321 689189.8628 442858.2847 602576.7919 3549837.765 510093.7068 2239291.104 143345.1431 164067.125 521042.7539 2758411.381 2403525.365 686534.3195 460266.349 1587542.173 721543.8794 474803.9471 532769.9506 207837.6508 1245875.596 419313.8645 359097.7005 145371.0889 326395.8066 2218803.774 2317041.995 9921343.037 7911892.064 5781463.594 6330982.96 345277.5047 10694347.35 11420570.46 8352287.476 6621582.51 10233766.23 8049086.853 10977026.31 5909148.609 4162680.163 4423048.908 95197.27235 4292411.171 1398099.369 1407461.316 3061164.482 1466628.562 1749742.15 1409285.015 5511768.19 5681882.062 4782702.763 236334.2751 4770969.886 5578454.014 5610214.322 1351404.205 2106182.817 4681921.308 1715840.631 0 23663.79905 80548.05816 172261.5215 55242.9645 80320.34203 105396.4512 8062.19933 64408.25814 116776.0505 164248.435 182137.0275 168408.9998 175494.2385 573846.8574 818158.6577 1305677.103 1164181.602 1412503.979 946469.684 1342015.912 Glutathionesulfonic acid 355073.9195 691995.162 752089.5403 625698.9228 636368.2538 614375.764 443906.7379 570351.9829 437830.5179 586904.1391 414457.1395 367364.4969 383111.1035 495661.1892 480827.1754 529155.561 584602.0021 474479.7675 342078.0746 379433.2476 416076.4692 659327.916 439681.5274 474523.3026 504539.999 524497.1088 671729.7876 491284.2393 491427.7634 683099.2658 613810.8548 666486.432 658443.6071 773762.956 641035.7909 580515.4156 723029.221 658496.0076 506343.5392 564105.8046 523823.6967 483974.9981 489139.2715 436142.434 457778.1988 434000.2833 489711.6712 416808.5234 352933.3671 412214.0016 324738.6679 401144.0426 307252.0295 358268.719 479736.3115 450158.9689 422488.2689 424922.298 487032.4954 447950.1011 312325.686 344876.5342 424168.5583 357508.6142 133696.1172 109911.7805 152132.0512 202650.2698 103123.2561 105118.0886 45686.33743 47049.81121 98653.45794 92396.76562 91106.37713 80904.43019 73552.36461 85788.38302 556046.2631 489809.8924 466792.8453 463043.1358 518854.8513 526889.9009 556269.7897 Glu-Thr_[M-H]-_JSIQVRIXMINMTA-ZDLURKLDSA-N 0 4920.115113 73005.76179 7662.674233 4576.518154 0 0 2842.280917 16323.3639 5779.989077 11210.2171 0 0 7209.988327 7961.671398 6126.038062 5448.894242 0 0 0 0 0 0 0 0 0 0 2339.932139 5051.573408 6692.057779 6083.618952 13631.14559 9572.675345 14040.25443 0 19803.75334 5273.591932 24545.65788 6047.410959 3060.445641 7082.53707 18254.25161 4026.491271 1527.201747 12834.35189 0 0 0 0 0 3887.156086 0 0 3714.758524 0 0 14603.17555 0 0 3513.635855 0 0 0 0 38756.39558 36414.75798 37627.89216 50087.88282 36922.80838 33358.2379 28556.63841 0 0 3121.426003 0 0 0 0 0 6695.755701 4710.16426 5589.017043 4344.39354 10031.57017 0 Gly-Asp 57018.2724 14570.05835 14555.81119 114634.3449 21677.66795 80253.49446 39506.00486 34417.50678 91917.8247 129276.5401 59472.54265 72346.80733 7786.994057 115079.4904 153144.5019 175036.4711 149718.3073 61934.7336 6583.379084 16997.26488 53905.70317 83103.11605 58132.18544 22105.46303 80179.63343 13310.88434 35228.8848 89652.28317 14185.90395 260453.5082 206526.2324 224886.6453 229834.7884 274942.9751 44285.20523 245331.893 323586.9891 290449.5845 265165.8665 253575.7346 250281.4626 366464.4106 265361.9231 194220.7083 212451.9105 12624.25654 81822.9157 102311.5397 197778.0268 153474.8162 147962.7155 35706.95112 112200.0995 236634.2275 140046.7289 168597.94 103443.215 208402.952 172340.9628 160585.4515 34350.9839 17319.62112 33494.62087 96042.01334 0 0 0 3729.455546 0 0 0 0 5073.884279 0 0 0 0 0 41297.92131 145187.7806 151497.3852 118675.4408 125459.8858 149962.4802 128173.0162 Glyceric acid 301193.6589 2514532.05 5430436.852 728556.7614 947725.9032 436683.4672 393244.8692 408148.1358 166369.9692 543707.6044 218136.8317 264172.1805 509291.6002 322350.8128 307372.1301 452773.8701 209256.4266 231121.8359 173308.5541 136110.9181 201513.7021 481701.9364 211913.7335 178307.2041 389269.8012 204449.6256 339451.3049 242480.9989 4277096.065 863345.6707 923209.8827 1397134.782 1068590.544 987157.4478 369116.9774 735450.9272 245114.9528 2266895.881 240369.9169 775913.5385 781673.5245 234348.7386 304005.3855 306084.3233 416002.2964 456394.833 227314.8925 251424.4975 3067237.824 382515.9237 227570.3128 1651906.739 202068.7545 452766.0996 339836.6635 325213.7076 678722.3669 147128.9594 541436.2986 328550.1573 104529.4445 1181601.929 1757391.404 141610.0474 184305.021 108710.4668 116782.7055 247617.9443 84369.06615 118823.7713 56569.20485 90475.40553 120402.6981 83659.75473 73244.28979 68883.21191 63710.12855 62164.17683 995269.4203 564336.5198 481277.3788 417263.3286 518134.0536 223994.3323 245294.2831 Glyceric acid_w/o MS2:D-(+)-Ribonic acid .gamma.-lactone 321391.1427 1121339.584 1074273.534 1226109.737 852087.1302 597771.5581 505978.5599 594962.3913 511855.1337 753410.1062 344477.1883 150011.5483 274437.2744 1329615.074 999851.8849 498686.689 702633.9242 382858.0942 98065.74673 215761.9645 244019.6182 583967.7583 454900.8578 199637.5083 650231.3822 211104.4583 268305.9966 647736.9433 649095.9811 1236382.37 885514.4296 1058534.909 1143476.656 1047584.999 545793.4083 712792.8546 943941.1872 1252971.975 804500.2622 1149797.838 872216.8461 897291.1463 327932.6974 400957.5393 625664.5085 550133.7289 181059.2766 302957.6806 857225.3973 535392.9491 218457.7033 465505.1758 315286.6117 656137.0202 557861.0879 500259.0306 980500.6029 886323.2989 963220.1422 544617.0951 125607.611 303143.9461 380361.1301 178408.8627 386881.1494 256306.6541 288812.966 348613.7745 277476.701 355511.4713 325969.083 15989.73846 55533.75941 39083.32067 29689.53959 14533.45314 26191.19106 29546.36343 723086.7041 677921.0346 673849.7092 555146.4804 742223.7172 902518.3459 832008.4242 Glycolic acid 484929.9594 522188.5212 666655.116 839671.1556 588177.4203 722187.789 691645.7276 562220.3741 381389.1736 605675.3846 424319.6055 486097.2322 551175.4342 551635.5302 498872.0899 529619.2244 651477.7899 451560.348 375170.9178 370039.9956 528014.4132 621198.7518 349932.032 569423.4155 741005.1133 676588.0704 1000216.345 268944.703 431537.4448 1166950.634 920963.2092 1025176.002 1015963.474 1097482.36 749697.5516 842548.2278 386624.1796 636233.8607 462880.2177 599762.3571 833231.8489 324297.8468 527614.6325 582286.4736 506062.109 451442.7504 557193.3798 641550.5513 458804.9184 761806.7553 429202.0326 489161.2287 546799.05 475115.5604 566932.2592 617147.7742 997907.0908 283916.5068 831432.5791 628627.7481 394574.3853 463037.1486 446725.2356 498186.9123 383255.2501 378710.9081 361085.8697 506656.0474 309888.9251 311971.5867 253053.4428 382655.5457 409798.3742 368359.1525 331621.8259 294635.4279 256087.4755 299309.1048 603195.083 954379.2398 818523.3607 840715.9446 681955.8774 551757.654 404963.2297 Gly-Leu_[M-H]-_DKEXFJVMVGETOO-LURJTMIESA-N 0 0 0 2450.964297 0 0 0 0 0 0 4178.975347 0 0 0 0 0 8398.456905 0 0 0 0 0 4623.785635 0 0 0 0 0 1594.412608 14415.95161 14005.98999 42910.44954 35044.22632 47550.60813 0 29849.6966 12703.92059 6094.922626 16471.95831 46343.64586 36895.78072 35283.97873 13964.32706 28248.76029 30417.08544 0 16431.86515 6267.44671 6475.898779 17516.76028 2902.769257 366.6173885 31233.53339 34511.58907 26881.25286 12181.54151 2324.829872 9415.164346 6332.349033 34031.76978 5475.878174 1677.451949 10794.27868 22561.64374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1065.593669 0 10813.36294 11683.12819 6541.332719 5323.670708 0 Gly-Thr 186654.5971 95566.2285 113124.9249 62459.46245 120210.2011 85951.71716 74918.04929 75563.44703 79376.70365 111423.7957 113634.0411 374758.0557 204423.467 82196.87422 75449.83632 128839.5696 101455.7314 77342.31401 139611.4141 83009.54462 146460.0937 66600.65681 85078.41244 63709.78828 50606.32256 34884.24326 68398.14282 95205.82622 83344.72087 199017.0141 256216.0227 160745.2822 262881.1048 219558.5576 64570.64071 212841.2757 185028.7147 133622.0879 184567.2954 235528.1192 221754.9652 186880.9516 575806.7826 259007.1555 320437.4919 236380.1999 778196.3593 110172.1477 203731.2592 253397.3606 432721.2155 295506.8028 397766.6535 203064.9044 147240.4035 131124.0381 106820.526 165873.7458 120469.19 343984.3312 167076.7559 277319.0536 304983.6725 348494.3095 62547.03727 52068.47891 72766.45171 2511.347905 0 1342.395753 0 0 28196.20837 202.3442308 0 1304.094138 2867.593862 0 176310.1192 161442.5679 122814.7532 124138.1843 126175.0815 131786.5811 136022.1749 Gly-Tyr_[M-H]-_XBGGUPMXALFZOT-VIFPVBQESA-N 20835.96318 50144.60998 43886.36664 35174.62808 66468.94114 67653.55383 43088.22023 38975.93536 29836.29374 48270.33057 49109.27297 59596.71599 40393.32329 30079.38821 31143.34684 39857.80147 34642.53661 27709.61697 48414.96155 23173.94138 52286.98499 42188.06514 41343.53007 15986.87592 26967.26688 11483.85242 19872.85754 39445.68583 59961.3027 112783.1313 66703.4238 81901.26329 147609.6245 117800.6164 37408.93292 62674.36824 87250.76665 98693.04376 86017.18434 117463.5951 89233.29277 87108.71639 97359.8177 101046.8676 123000.8648 58278.19329 164427.716 36627.52686 92942.0138 74273.91426 127063.2456 186543.6311 149250.6441 84938.22517 60697.45962 55419.63238 35722.18241 73621.50784 45140.14781 113792.0996 65461.85297 139214.4627 233197.8365 142412.9152 10828.29871 3523.721312 8381.061593 8122.316172 6416.030166 5315.214994 6241.119549 0 0 0 0 0 0 0 70748.51301 67377.20169 60260.7474 56758.06534 73724.90925 61503.48041 66267.42812 Gly-Tyr-Ala_[M-H]-_UIQGJYUEQDOODF-KWQFWETISA-N 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2957.947472 12943.91351 4006.113166 7982.136798 0 4032.063629 4793.532693 3151.712179 9741.96442 7236.902315 10020.01272 20141.11339 16856.46494 3595.520366 0 0 22628.56928 0 10505.86136 0 0 3507.921775 5075.627394 7213.030725 5369.339541 0 0 0 0 4943.67592 0 4669.891355 11079.01985 2787.853061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gly-Val_[M-H]-_STKYPAFSDFAEPH-UHFFFAOYSA-N 3718.843084 7747.073334 7246.814505 5784.725164 4316.322914 4453.435975 4863.361087 1277.419002 1044.883436 3860.223055 8103.340413 6429.831217 1863.540391 3317.690145 3011.337542 4918.687069 4150.91097 1249.263277 11887.99491 2069.029499 4821.774711 1988.435755 0 1153.436354 3994.026828 1703.929705 1783.116655 0 9597.677457 30306.46476 37115.66641 43596.78795 58456.10812 56098.50827 1041.930874 51551.52724 46542.21385 36124.17605 39370.75764 55203.05652 48239.79172 53763.77849 57203.44289 40391.46759 50768.25884 6911.590902 131080.1082 15392.60619 25022.98685 27255.85775 102233.2598 53427.23115 56364.90801 36522.34339 28124.35243 17292.56697 3739.551926 17700.80331 16199.08527 41836.41021 37001.22244 58722.05741 66774.39159 54876.01937 94429.26349 69994.09885 61006.64292 62641.42521 59240.93985 67298.70783 54351.50467 0 0 0 0 0 0 0 18726.82208 15633.05327 15579.56881 12910.05454 12480.44454 17231.8348 10278.91649 Guanidinopropionic acid 79090.94941 102625.0782 114842.7075 122283.3759 78245.81543 73972.15566 151540.7267 63336.7223 246144.8037 230220.7883 231178.7699 88166.13452 97228.89338 370123.8325 274555.5612 258193.5317 122849.3947 79755.02711 64409.45175 7743.908058 101943.911 37586.10834 143550.1926 28782.1645 31872.45546 18917.51999 39455.75312 55215.28411 292085.6251 182518.3484 372000.4608 366041.7916 239600.9759 219925.1384 40008.25972 426684.7147 497348.4311 393340.1852 226941.2224 192620.9289 211041.1339 314891.3106 89817.75745 78714.61657 320537.0205 33283.20788 98856.93951 49777.34367 72264.19208 86199.94756 67262.91766 36226.54554 29146.47226 89904.20126 82912.88046 153118.882 126258.9873 116839.6509 169921.8206 133373.1244 5808.659713 95392.78669 102035.702 32159.08408 18445.65118 14383.08168 20295.10413 18770.36735 15557.86758 24175.97417 25803.43432 0 0 2651.774394 0 0 0 1551.830676 128587.8027 118074.8161 126184.3665 113274.8917 130737.9552 130734.2688 115684.4676 Guanosine-5'-monophosphate_[M-H]-_RQFCJASXJCIDSX-UUOKFMHZSA-N_Unknown 86911.50565 470178.6429 499997.8143 655050.3037 366037.5576 151862.9724 151126.1597 121148.6783 186982.0588 414984.3239 188783.0019 31684.72405 64682.05594 613959.5586 378484.0688 277643.043 658149.995 166913.4973 65778.28351 75678.22598 46143.49584 408842.1199 220771.5749 66434.21322 414386.1353 117053.1452 176241.5762 310398.8957 262794.1437 953047.5699 870735.0456 1061874.553 620862.1072 689526.7269 263047.4715 608310.3625 948399.3844 749396.9246 887116.2668 1285879.931 805682.4405 774109.8742 254296.3521 328740.7972 283156.8015 158819.6868 269032.8129 354214.3109 441814.2542 475535.1541 164084.3936 198673.6554 232506.0681 516156.9641 529801.4156 406745.7001 203666.8111 850196.8829 946986.9632 752368.2217 101944.0804 162021.6277 207688.911 183372.9102 0 2293.68706 6769.833092 8788.918385 2106.560713 2154.950472 1832.851376 0 8996.067208 2890.327592 6329.534994 11999.41068 6350.744521 4960.552759 382950.1915 370920.5326 374917.511 396347.1555 430745.7325 468942.6325 447757.3547 Hexadecanedioic acid 85953.24278 82772.56187 172258.8794 116237.8244 127464.0553 92118.24553 109269.1589 163046.3196 132018.1663 151317.865 111869.655 67265.44768 63365.19694 190326.2925 154171.3919 94340.78324 167648.4857 81242.76146 60958.57137 86420.7569 62234.22313 103233.562 139690.7316 63024.54787 89803.61689 67423.45022 97019.18292 161832.726 83844.72991 121069.953 72557.19874 79295.32213 137891.815 118713.8898 109097.0773 73728.77762 150583.2877 134239.253 92338.4108 96993.37736 90356.28544 83301.32892 70539.04432 106653.6881 129390.0182 121349.7182 74996.40278 93333.87504 147342.9471 101948.8638 60116.73803 67047.46276 97260.55837 112564.0815 84554.69336 78428.84004 194655.8426 115415.7866 136395.5252 95653.49622 98084.0548 56309.84217 85743.33024 74169.14573 156050.8896 151277.3768 138411.4174 141871.1746 169087.9785 140608.5413 212015.2793 77281.02718 58579.36964 36884.15837 48949.45249 50202.82665 78466.80993 45340.36172 113383.3597 129435.1235 172548.5726 136132.2846 179284.4289 219039.7694 197943.3153 Hypoxanthine_[M-H]-_FDGQSTZJBFJUBT-UHFFFAOYSA-N 32701469.91 66960793.17 55524170.37 48886805.46 61649313.09 64467447.7 63711182.11 40666171.55 39355766.44 37051307.9 32140888.67 41147204.33 82729905.99 28573232.07 40573980.89 63316541.97 30063464.66 29104866.1 48536055.51 20660385.81 55874003.37 55376176.83 15123066.19 42250576.22 48995242.94 46519055.56 64600992.17 13685439.72 59858692.42 67384006.66 48404539.9 58796692.25 75824490.29 75140246.3 47367249.33 75478855.31 15400681.6 75883601.49 34464578.4 34516349.79 68973741.27 24711636.31 78608593.45 62607700.48 41518121.48 54336155.45 66231541.14 29044849.03 41426604.97 31382354.62 52204686.71 66115051.88 32523277.95 34660282.15 42847613.07 52570454.66 52023568.68 16401396.57 35764364.85 47839755.55 14070753.12 68106532.84 62719594.58 43671609.39 1674923.967 1394959.859 1414974.29 1617111.427 751469.699 401199.3868 609137.1236 27362.72144 161600.335 39064.15122 40560.53315 38871.60066 24518.01093 9642.571808 67316403.53 58343717.85 49581418.21 53078647.02 35598612.37 34730775.91 16466053.78 Ile-Leu_w/o MS2:Ile-Ile 11448.0326 21999.22707 206858.0789 4476.581155 37392.73095 19531.87184 4013.721652 564.4849326 854.217407 2440.639746 341.935294 35332.94354 52375.29309 285.6929681 1491.41711 23543.34436 1073.965854 510.3642453 84289.45521 1414.15784 31193.98874 31692.44706 0 7480.799578 32848.63827 22350.97491 10629.94606 0 41624.77767 15735.79725 20554.47363 178905.5463 145735.2329 164321.4081 19233.2896 49855.14317 0 126256.9727 1871.724543 41994.63671 136915.0805 2067.805265 294013.2808 149553.9702 12391.78803 39399.85921 512865.5932 70090.42152 82008.75915 15874.43104 272700.9332 125260.5015 45351.63007 121493.5919 113427.7408 76777.16215 14395.92327 0 13684.48053 110867.4599 2462.823663 241395.7317 198719.5643 175379.0928 1094489.174 913339.0565 868748.2912 840286.4585 115496.0263 21091.82487 196814.1084 0 10539.34702 0 0 0 0 0 69003.35671 71404.55337 66611.24082 11393.82989 7824.203281 7796.515751 0 Indole-3-carboxaldehyde_[M-H]-_OLNJUISKUQQNIM-UHFFFAOYSA-N 41064.99029 24692.87045 34331.03883 26619.52677 38361.77585 15803.55435 23346.80784 35494.47217 29241.61731 45411.37255 26978.16864 24728.20449 22569.90204 21632.11305 29527.90176 24882.59084 27585.98796 16608.06551 10336.93152 14932.29031 26023.6405 34151.2543 27296.22715 14806.56739 26603.14896 2201.21391 8124.91378 33617.97943 19813.1508 54025.6025 58148.46406 66747.30434 64832.74508 71113.48607 29076.62901 15745.57764 82040.71197 13460.87181 115754.5258 40087.97478 69105.5699 1730.324634 60139.26065 38447.24809 31332.16835 37926.08151 33785.40172 31636.56134 398.0100033 6401.254759 40750.09906 25974.44634 24014.91207 40535.77965 38826.7043 21337.50943 36680.94946 46100.82425 32180.72806 29585.11459 15708.00946 13627.54096 24832.01808 16547.5295 60801.59982 3992.164308 2542.800309 5032.287209 71543.55375 59337.2532 65771.30401 1715.756747 20552.75042 5943.595539 6808.255843 6339.90381 7919.663676 1733.730242 51255.79548 58296.58567 44726.54561 47636.21658 54217.62057 54304.99033 62717.90005 Indole-3-carboxylic acid_[M-H]-_KMAKOBLIOCQGJP-UHFFFAOYSA-N 67697.30176 48585.85188 31271.15755 31376.1952 79850.75804 57805.03497 33590.62432 49490.29457 4498.710356 55157.73856 12736.82667 46191.68832 8751.725925 26109.7596 6519.557334 8262.744945 63133.37923 23878.72359 15195.39407 9716.632902 29970.63889 66351.45337 47500.6947 40729.94609 42319.17204 71054.35622 79588.58239 90315.1338 46088.97696 40186.86022 7630.407025 16200.44629 17589.01896 23193.11875 55569.64662 0 5586.57173 13771.95639 11498.29529 1207.008856 14501.89433 1642.798485 0 4511.170608 18425.34421 75855.71715 6058.453414 17368.6034 32028.67524 9892.268072 17147.08105 3005.471325 3020.371185 3518.086204 7224.685581 11674.35961 63006.49392 12042.13869 10944.09928 9119.711286 6100.594421 3109.0462 6209.945938 11516.92841 0 2725.486523 0 2947.756548 3383.405906 6039.792377 8873.656761 0 0 0 0 0 0 0 31246.31436 26921.18592 21235.32412 30716.50641 26348.33134 26146.3214 45331.55305 Indoxyl sulfate_[M-H]-_BXFFHSIDQOFMLE-UHFFFAOYSA-N 29683.30733 1340853.289 1696275.37 1879262.83 1010600.746 404202.1879 736558.0426 319796.3157 630633.3502 613707.0955 501590.6693 206938.7139 410239.3636 872061.6746 870683.2997 768598.6273 525368.0633 741408.3975 490429.2752 205490.8196 280050.6616 521255.7135 275010.2453 386795.9928 598999.9905 154237.328 141511.9043 295979.2916 530671.0627 438566.0238 1010948.175 655933.0852 466920.1064 620659.3425 94851.85496 722454.3201 734043.5213 802239.6036 901242.213 644474.0514 949456.5461 1701711.157 760315.9138 1264125.035 2109999.532 174104.7993 926149.1988 726062.9328 484576.7339 612853.6629 469151.7314 363543.3412 351833.761 669975.2662 373852.227 372493.4042 1466848.705 571448.7825 783009.5803 421800.7971 106355.5382 444534.6007 336494.1652 167379.9934 16006837.06 13454498.91 13611058.93 14323289.74 13456434.82 13153226.55 11662050.6 0 0 0 0 0 0 0 543847.4356 502520.899 472271.5803 447846.9651 495431.7263 428102.0927 538261.3482 Inosine_[M-H]-_UGQMRVRMYYASKQ-KQYNXXCUSA-N 5823218.805 4333635.796 4232813.311 19652287.58 5341129.833 7757458.454 24722576.47 21237292.3 23723209.92 22537520.53 23920172.92 2934962.7 5952971.246 26050127.1 26562178.78 7577914.156 26846506.46 24638561.1 3488208.54 15675009.05 6466526.09 5957628.685 21886044.17 20451435.29 22328505.12 6169166.471 7265403.723 20651515.74 5439187.282 28846491.73 29438209.69 8718126.113 31026156.58 16811440.64 23256976.76 29228830.84 31949050.71 8010338.798 24396038.14 26646626.3 29347444.61 29032312.46 8292369.493 16098065.92 38929590.6 2875508.515 5584766.536 20079743.16 4211485.419 24675262.84 3949180.659 4541373.992 22763750.17 21927958.32 12211968.26 11522433.61 10286225.99 28977480.67 28096137.16 10619784.4 14444096.77 3838004.439 5828511.852 20462184.39 0 921.0401405 9097.734386 8505.972121 48459.31517 28743.87606 29526.25749 0 0 0 3622.353852 2395.346156 7666.100984 3076.186938 5247133.693 9928806.6 13083070.56 24774042.23 25364076.44 24953190.97 25928435.26 Inosine-5-monophosphate_[M-H]-_GRSZFWQUAKGDAV-KQYNXXCUSA-N 29036.12639 255315.0054 175504.0118 120814.7234 95523.26574 65405.68656 75246.13671 55850.91457 95090.27224 120864.2945 116263.2605 14210.62426 9238.915518 208516.1275 313494.1816 229986.16 355729.7758 68097.04312 9967.231745 26695.65058 25120.2143 148841.9443 92896.65882 23696.08897 112332.1129 48743.60283 78908.51694 97417.35274 223988.4498 417869.7967 433184.5223 616598.2086 465978.2787 557365.8925 114646.97 478235.3415 655996.2433 449169.4429 524004.6391 1496328.707 685564.1329 1153548.353 212034.0773 186469.5446 347336.2913 84710.23041 153261.6668 177488.3646 385817.7193 275409.2526 55989.34468 92730.46147 285199.1523 431547.5046 398886.9941 378294.2972 95190.9701 812723.8665 1052375.344 839849.176 53175.36633 102747.4441 204114.1151 134534.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241506.1985 277429.4713 260255.4783 260327.9517 291151.8623 297134.4696 275269.6708 L-.gamma.-Glutamyl-L-glutamic acid 79329.1555 212289.6356 148177.5361 448689.3824 47035.7611 393106.8681 389718.821 424541.8372 591982.7423 986971.1434 773074.6674 158570.5451 59998.28273 554600.9373 688644.9024 640966.4087 576394.6188 307289.8605 92841.77364 123256.7809 201367.5877 401122.0051 367384.7417 207317.7821 265387.3476 137452.7672 281180.906 469532.5008 76860.20423 989431.9893 1500259.155 1660200.788 1111797.277 935506.6447 292478.4827 1043306.819 956032.0909 1424427.954 1120957.64 653215.8517 602364.1124 1033520.547 525515.3507 485122.455 314068.6308 54147.11384 106012.1819 269809.297 146018.0279 348834.3464 111863.8442 88375.8909 169775.7881 472731.2755 274432.6145 227248.3544 491132.9258 322085.8185 364159.3159 226585.7359 83332.34175 90758.01787 58769.28204 149069.3238 7953.266845 60488.56845 61116.66299 99096.73328 50386.27568 58520.74444 42229.8382 0 0 0 0 0 1877.531641 0 175629.3232 543883.2235 480457.2142 454523.4422 477146.6192 531559.6474 437631.5692 L-Cysteine-glutathione disulfide_L-Cysteine-glutathione disulfide 107120.9542 77291.84078 140634.0608 36766.06954 187998.3564 166032.996 104252.4526 216620.3837 213701.341 402263.8499 360409.2688 141921.9639 166723.3535 158910.8063 53087.05364 127005.2078 292059.4136 172271.8702 117076.4844 112158.4296 111207.3721 107531.2829 273631.0555 124888.4246 71384.45171 81147.51923 111550.1637 255875.9608 71098.7896 191116.9821 235073.4797 101160.7413 110287.5132 94065.04294 92773.4936 105938.465 113238.6794 98490.38008 216176.3615 41094.96012 41655.50019 67937.96501 148109.2266 190909.1625 53921.28476 231317.9394 158805.5204 187811.9197 263756.8662 63338.17146 188287.4189 124573.4236 127323.8899 82544.40014 87264.17196 54131.6573 283182.3004 36744.52768 17296.90457 49138.72364 80033.35941 141338.6732 147847.9667 142692.8626 6404.328333 2133.247809 1342.861789 5262.480779 6347.744672 277.7711388 0 0 2817.829302 1703.951418 1682.895467 2228.736136 2567.322253 1056.343836 196058.1352 210226.5201 195205.3967 175893.3679 194900.1568 268680.3369 225114.4922 L-Cysteinesulfinic acid 3858500.38 6259293.421 6433018.223 5623574.663 3925070.735 3332042.266 3369602.241 2769142.77 3903744.152 4960209.403 2551077.174 1434430.1 487033.6281 5774505.75 6384100.299 3919528.029 4033872.851 2024614.058 308168.331 978456.3164 1444859.26 4477265.781 3822309.909 1298219.488 3487148.672 1712108.08 3952120.381 407758.1188 4833568.686 8679084.807 13597225.88 27747943.53 11049335.66 9937244.346 5388149.859 16171593.35 16478922.89 25588076.47 11422297.79 15581553.75 11935870.82 27164265.43 1929578.8 3667552.636 4563633.473 722159.3643 478878.9599 2761274.993 4226265.214 4987462.443 712168.7142 852531.8114 1979145.926 5227373.41 3815851.391 4117713.888 5705626.307 5847692.717 5797874.681 5126556.554 675440.8027 423937.3452 2420945.741 1570560.633 68079.74464 173850.7832 189801.0723 149264.5444 129258.8273 133718.6308 5445.717744 0 34156.90269 44526.38048 34373.53311 35274.21991 272825.9495 32295.69958 17032629.27 4895950.179 4116194.311 4053235.07 5028682.673 4348108.938 5063124.85 L-Cysteinesulfinic acid_L-Cysteinesulfinic acid 413283.2223 2019722.067 1762561.57 1253590.391 1346072.658 920309.2918 851403.7961 1053026.313 1741940.799 3487120.037 1538205.915 564506.5586 911809.893 2090672.142 1512447.169 1211173.933 1633141.879 734746.5633 407956.8997 294417.525 457402.9653 875260.6172 1380497.039 330500.8572 525860.8372 254688.7375 771279.4119 1938352.239 1332871.997 1637914.167 2622642.332 3139572.853 1670502.871 1472849.388 893793.6056 1974238.998 1638258.63 2195305.561 1337936.867 712227.9397 611691.0827 972125.1619 488739.5343 396941.6472 507726.0718 1436515.052 279873.2048 544317.8234 783570.3963 513221.5044 427189.8991 436432.9444 344557.0134 647046.0624 468830.1729 505982.3448 927562.9652 719421.2067 671048.6793 585967.9815 231999.1905 474315.6948 551871.0876 331915.0879 119597.5932 129413.0723 116043.4118 202028.4275 96058.04603 96232.3777 20319.16029 0 7725.356719 8541.056481 8608.128272 4126.869142 12889.99289 0 1083676.695 1114756.715 1098115.865 1032411.408 1149056.145 212824.3839 1202015.921 Leucine_[M-H]-_ROHFNLRQFUQHCH-YFKPBYRVSA-N 8139.252062 0 0 11330.29271 0 4300.355408 6280.021173 5722.38327 10037.26452 13835.08981 8353.742259 0 0 5932.96224 20214.24843 0 5347.866779 6633.83189 0 2069.029499 0 0 4844.191129 4011.188611 5603.948213 0 0 5372.213498 0 18154.1258 19029.42756 31561.73663 29185.33728 24147.71196 3912.348282 27851.67311 22915.76896 0 24529.95739 20635.90247 31906.34057 28764.12224 0 15237.35916 24304.29293 0 0 4037.671587 0 7011.809799 0 0 15219.20513 21823.28901 7861.740883 8887.361722 13648.91398 12836.85362 16133.17065 6759.30502 2777.584541 0 0 5396.117255 0 108881.8001 89633.45384 86698.25183 109079.9962 101970.6747 106263.2535 0 0 0 0 0 0 0 0 0 8955.983715 8800.510903 15536.36547 18118.22597 7510.595641 Leu-Leu 1990.489279 0 3926.545364 22979.19473 389.076995 0 20936.07853 17831.86155 13229.87058 30560.62396 43396.32329 2491.49734 0 45268.37301 31660.25845 287.1263285 43180.45534 19017.16541 473.3832877 27970.92697 3384.505759 0 21128.65711 37340.95164 31348.81921 1422.379088 1283.903778 27993.29272 262.8752685 129092.5675 182118.2479 43067.73542 143962.744 152452.0322 19233.2896 176353.7111 172423.6298 7822.984979 150847.8942 156801.2671 123076.7375 161956.1976 27577.8914 127170.2908 152131.8094 0 53487.66427 67361.76675 4587.354669 88665.56878 22885.82189 551.2448503 137910.5431 108425.1565 42052.73817 23112.64607 14395.92327 110938.1567 51493.71074 25969.77521 128925.8153 10338.66741 21862.94431 155178.5145 110090.9968 152241.993 232947.4478 734002.5704 807622.825 746087.3477 614997.6783 0 0 0 0 0 0 0 3068.515103 14356.59107 66338.14914 50437.79265 59604.92998 57284.47137 60547.74705 L-Gulono-1,4-lactone 84822.03575 294223.5674 424946.518 334912.1528 259170.2657 295987.3193 268993.3487 297133.7112 420570.6226 364034.0576 403010.198 103573.325 219740.1932 522284.3369 518507.0275 434269.9479 373876.2847 211936.6568 131295.7873 134156.4404 162029.3932 262619.9267 209752.2461 125104.4355 213362.6991 96514.57625 101948.5364 223515.1418 362423.0904 556290.543 557805.5309 635352.7632 669206.1763 663826.8739 169246.1908 692378.6191 715184.7236 796474.9477 459994.3979 716445.6029 500430.2149 649596.3532 365538.4316 297956.3901 380877.4138 147091.0701 278754.9102 223879.8338 376403.4916 212672.063 162604.2977 203985.6512 132026.6319 312700.9166 278277.0971 250425.2324 326940.4645 353594.7937 456296.5854 273527.6633 67991.95377 192429.3077 297526.0426 112006.4072 220280.792 166590.4119 172960.8041 205353.4457 160929.2652 235659.6502 228498.0896 0 13276.55722 1883.931286 4281.946643 0 6168.079293 0 343185.2944 331523.4237 322557.7417 259458.1721 345861.53 376373.759 351500.1828 Linoleic acid_[M-H]-_OYHQOLUKZRVURQ-HZJYTTRNSA-N 14959.12516 24426.24078 42175.06132 3504.702385 66712.11426 86624.46597 50861.57409 62326.88996 18327.45705 87120.85326 64400.61932 24205.25152 122950.2529 43713.17219 17413.98955 27170.47024 77243.18216 88422.18628 38788.10496 5320.071932 61251.53226 58736.21168 96123.28173 63524.78371 63206.53657 19372.14501 56940.16103 58679.63303 19696.92405 66746.81993 5316.436916 6753.462744 12467.12299 23785.36914 54305.34287 5043.230993 6056.041426 6390.161078 1933.333031 0 9642.06011 1403.784771 4566.533493 26882.55199 14198.76274 104448.6631 14594.66681 5185.094778 5724.398907 0 15954.09797 8694.634684 16264.38078 1680.520944 9915.557559 7718.67449 6636.578298 7376.867727 0 3348.257072 3417.918694 16816.66652 14328.95196 24398.73221 0 0 0 0 0 0 17071.15059 0 0 0 0 0 0 0 21815.07039 55547.75834 36781.09005 42609.77637 39324.55773 34252.49733 58839.37965 Methioninesulfoxide_[M-H]-_QEFRNWWLZKMPFJ-YGVKFDHGSA-N 337021.3782 394052.4524 283042.9045 309517.3056 288380.2211 247591.7037 216162.3585 242477.954 276359.9097 352689.9856 322510.2129 381613.7201 287091.3407 399870.2702 318362.8573 316087.5336 274455.3782 218494.6115 223117.4828 167210.2258 273753.4181 243663.852 184706.4253 210741.917 268091.3567 165827.2189 190579.7473 238251.4219 166660.5801 360463.0567 405542.1564 311577.9788 285287.341 367686.844 196489.6187 366044.3866 390850.5835 441881.8904 431036.4527 273673.3764 328911.1279 320745.4634 301388.5633 304112.1535 276620.7711 296333.5714 296793.5558 202378.1209 234369.1254 233160.7585 272144.2859 180497.0817 223675.2661 223546.712 188200.6671 242267.7788 376640.4612 210612.333 242022.5619 214512.2004 219967.3958 207152.6715 182831.0073 218427.6007 95711.44647 89035.86098 98324.01115 99235.80856 169565.0416 232106.9475 338779.7645 1354.728095 28107.91127 3875.424506 2976.523057 14204.59461 9128.256901 3621.885638 192159.5917 204165.9023 225563.9399 243125.5396 221728.3975 238449.8728 187929.9854 Methylsuccinic acid_[M-H]-_WXUAQHNMJWJLTG-UHFFFAOYSA-N 242985.4437 364185.371 401056.903 364172.0438 303724.4451 215345.0808 269798.411 268101.9769 499921.2881 376982.1327 394937.3687 332762.4424 336098.1117 460894.7178 381588.6199 236999.9561 403460.8594 269970.9429 197769.4834 268661.6051 226130.6335 269210.3193 363407.0374 242895.5057 246835.5395 294661.612 300594.9062 493969.4784 229106.3271 432116.751 386927.8975 343280.0216 289377.8584 374247.1561 298969.7277 395806.7428 864750.2386 232180.8565 416264.1063 318015.0701 336938.9346 473619.9815 249572.3063 247673.8875 353524.455 244831.9122 312501.9089 258352.4174 109808.0216 330337.9325 204930.5876 296949.5345 244148.8642 226037.4055 189731.7263 239553.3547 372613.4594 408376.7747 298593.971 219270.1568 340855.9964 229202.5948 233109.8256 254807.0231 599301.9841 611814.2832 631239.6375 353449.4381 601566.2026 522649.6276 732125.2352 201413.3579 271630.043 169941.4647 145792.6158 133438.0525 127350.1937 197398.9253 317703.5458 202695.5993 225138.7352 247494.2266 282953.255 510488.5587 602895.778 Mevalonic acid 1434008.3 416042.5639 822617.0833 900386.6935 678236.586 637163.6193 1043317.106 1384306.162 534430.9994 1146288.333 801187.0091 599414.9141 424070.4028 1341593.772 1017422.258 596331.9615 1106492.305 948974.891 220568.3347 316181.3635 748057.9023 489335.8683 812808.1633 719783.5595 767685.4206 687179.7364 939839.9852 381307.4288 1310678.928 1622640.138 1048831.023 940230.0057 1065349.215 1153391.221 1285476.323 915267.6389 338591.1935 636499.0749 380855.8502 515549.023 623246.1884 265419.6798 296622.1612 598228.1791 770735.5885 237214.2349 244649.9957 412220.9997 150049.7713 371789.7268 216328.3808 222938.9789 335015.5359 323541.3775 346521.7571 410212.5553 1000291.393 182205.8734 551667.4593 326716.8406 207945.2122 153340.7436 241173.1776 367489.5296 1009292.067 852700.9428 942421.6373 685745.0462 696720.6351 361362.4584 363415.0863 13657.56301 31083.13976 39108.87994 56263.95317 88831.05456 87024.55078 76932.14787 508638.4448 1012365.474 788088.3163 880807.7891 801838.9176 411880.868 244697.3115 N,N-Dimethylarginine_[M-H]-_NWGZOALPWZDXNG-UHFFFAOYSA-N 30521.92331 3835.365324 5737.601259 5547.172633 9494.694545 10660.24871 7494.301246 15128.57441 23358.68839 13667.7625 17669.11177 35560.80162 16826.53166 10040.06716 23529.10784 41231.54369 11227.22586 8959.828229 22313.94763 13723.92032 20200.075 6664.115236 10626.76101 10381.96073 14635.80658 6055.166505 7397.019554 10552.68617 10250.57538 38890.81702 29080.44403 50609.41494 52696.03379 46101.23686 5747.906745 42794.07953 42461.71032 40972.25832 52123.71467 56969.78783 50293.30838 57043.48428 58306.02909 69152.27649 58502.4971 16262.49714 73126.94593 22910.50558 24989.15155 44258.8583 71534.45336 65728.69518 65519.2429 44651.22133 32555.3866 30217.36353 18790.57261 35656.3937 24958.91053 43215.15632 42531.1626 54864.19891 51246.93819 58168.83407 29936.99657 29588.16692 24587.94331 30578.97777 26836.19907 21268.76805 25768.44806 0 0 0 0 0 0 0 30052.45479 37645.32436 32313.77279 26306.3564 35475.94605 30628.85214 29818.66779 N-Acetylcysteine_[M-H]-_PWKSKIMOESPYIA-BYPYZUCNSA-N 3471.935398 11591.5542 13630.85131 35337.54418 8631.429962 24818.18696 45598.80223 4439.291053 2059.529087 5091.788043 1468.743601 4501.130877 3079.102544 2680.788152 4655.285947 32900.82184 2634.400904 2562.660821 2791.076242 1388.81451 6301.063486 36105.42459 2054.595417 2715.12303 31696.46513 8319.759775 45417.90931 1063.684391 14422.25768 14348.11463 29658.16006 453146.0005 180827.8373 160086.6589 62047.53359 133737.914 4048.734903 82113.82005 0 35425.62407 202246.5569 3685.355823 60239.85675 101349.8483 4896.225044 3656.011231 4758.896723 47618.06242 2770.933178 12358.95298 8730.573663 5226.275937 20617.26866 77975.43796 115191.8258 110473.0594 62938.01056 2714.356192 22951.16646 135402.7731 1484.902462 5303.501764 10465.53207 5593.665009 14613.37312 23602.39637 7842.271718 3491.269144 9708.700552 7813.178224 19483.7742 4043.288735 2943.236782 1643.248148 1339.828575 1471.576462 1156.879781 0 8603.682218 60319.54112 44365.38854 21467.44179 6040.882486 5213.64818 3904.839785 N-Acetyl-D-galactosamine 4-sulfate 22518.63363 33775.37105 36717.27986 62701.0277 30301.80272 49969.72699 37689.934 44685.08112 45082.85654 74522.72609 54488.70423 28763.6582 4024.539774 83135.57969 52999.23259 26314.16416 85061.82928 17870.87828 5864.925688 15562.83237 4907.724349 43137.11489 54787.31923 13305.85987 73132.21774 13108.55792 64298.3197 101575.7861 33415.58086 262808.7603 180544.5411 196572.5048 163319.1053 205178.2095 48754.66436 123251.6672 223831.1499 153520.6592 216449.199 215227.0201 169268.4451 183606.2954 116837.0758 145722.5498 125950.0021 16994.64715 115279.588 205614.3315 117526.9225 112996.2935 88768.25421 194433.8176 104764.3273 145974.1588 130257.8736 167471.796 68136.43829 306084.8221 132434.5871 164746.4524 84120.44532 97977.80477 145273.6478 104021.0411 3478.799535 11158.45082 4004.936193 1393.949951 4584.482263 5467.44544 39036.8069 0 0 0 0 0 0 0 92283.6184 92562.06907 85829.06682 84788.90347 115491.9629 129312.8488 148331.2731 N-Acetyl-D-galactosamine-6-phosphate 187491.0377 571195.967 531587.6555 358802.2331 307701.5415 534067.8857 412793.7086 405186.7173 545697.0939 443091.7136 564021.7413 543872.3287 1309703.904 396612.726 518187.3281 480924.4253 423502.7314 385863.3718 795080.7455 468087.2588 661421.6219 446251.7091 374440.5553 413503.8322 280349.1265 412954.3113 398231.3793 351984.9644 515262.8278 980329.9338 1142035.876 1322441.859 971059.3922 936818.2833 291475.8403 912907.6481 1036667.924 1226252.061 982421.6642 615353.8897 516686.0577 929721.2676 1231320.091 977506.3853 778437.9389 575742.3934 1536100.586 575960.8919 696960.036 569434.0518 1170331.642 1772082.073 729826.5248 611231.8861 509538.8041 469879.836 279231.8918 438395.6594 294301.1869 384380.9732 444073.5368 1439665.408 1355397.711 624657.6182 0 0 0 2979.727877 0 0 0 0 3295.145528 0 0 0 2059.362782 0 778096.7439 624590.0725 472001.1572 497156.777 477699.3553 482407.083 497088.2581 N-Acetyl-D-lactosamine 32315.53906 28277.55831 11468.72521 67301.20037 24113.04677 42284.47825 43286.14253 44115.86851 34105.7009 71681.76026 33207.70364 18434.09202 7401.10131 77783.66969 59524.18245 48162.14422 77376.05524 34216.98693 15568.23578 13623.56073 17271.10233 52319.22319 33390.01337 27247.35 77136.64794 30068.63077 34523.41032 62102.33688 9327.001736 362546.9609 202288.6128 362668.1881 387199.2779 380899.6431 57132.54293 265579.5515 293792.7243 264959.8308 332891.1974 365834.4259 328413.6584 285039.8443 168572.5912 239531.4202 214260.8178 49237.68074 191999.5163 86808.31234 113510.316 151539.9737 105533.2994 75298.99154 156736.8655 260620.9121 204734.866 156302.1157 70016.12631 231484.6376 253036.364 287035.6608 90307.53891 81536.24685 68875.00481 151072.2679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21822.47035 31254.76479 59541.99146 91318.37558 45196.4449 71435.67539 9272.798155 N-Acetyl-DL-valine 120531.1959 80956.28964 86641.79494 131211.6594 74257.77623 81107.52289 104649.1887 229686.7444 323753.4369 217780.9923 344834.9053 99766.97446 93821.782 255063.6746 371346.6827 113219.0857 304084.9761 136770.3914 51528.60871 266420.2409 74907.0198 56873.41599 231977.255 116594.225 82880.17469 60259.14492 76233.09463 263099.6445 65919.28876 230589.769 194464.5985 134168.4357 201983.4498 168129.1862 83037.01889 225059.9232 448464.7518 111625.9892 483391.9326 243362.5167 165395.0129 448799.5855 86071.87636 154086.383 503125.5335 57986.75493 96412.97415 174847.556 32052.71611 179592.5313 82270.12924 79356.83939 168623.1338 173010.732 78758.28754 92398.86508 129820.122 331739.2134 177106.5138 103010.6411 476773.8282 57135.92404 75404.63742 152613.5629 179034.6781 266920.4038 231203.5783 321647.557 593854.6189 555376.208 757769.4463 17293.38854 23846.61628 31981.03817 32624.77666 47019.79019 49501.44285 41111.1968 109511.9494 126073.8418 102877.2817 171901.6168 275059.026 248721.0082 311232.7189 N-Acetylhistidine_[M-H]-_KBOJOGQFRVVWBH-ZETCQYMHSA-N 18282.04579 19775.03423 34982.65622 17872.61784 28834.25293 19169.31261 15116.09298 18910.71801 27859.91856 31463.83159 9413.215616 19147.54928 23750.09069 30983.7246 23206.32697 28208.38626 19470.8472 8822.526698 11650.25596 6612.581786 18901.28047 9995.134507 7761.489594 7317.499449 11598.88972 3747.91405 2978.836123 20498.91607 32650.35642 53302.00814 42033.49997 65203.04291 56252.33415 70471.44002 24676.31763 79905.63257 52844.16797 102034.9095 59607.67911 62002.13912 55348.71562 47251.49638 45405.90288 39743.02176 54436.32087 12434.70314 40691.79283 15924.02146 70959.75214 38767.05399 51837.34167 47735.43025 36648.04775 45708.70198 25327.1569 39611.90715 43290.49485 51954.48837 42964.96546 39249.60305 15239.47228 34585.85601 58575.14033 23842.00672 204893.4985 124077.972 88800.59163 79754.07914 102341.2469 129999.8585 141719.3243 13838.65777 12044.23678 0 0 4627.571507 0 0 47335.05211 45442.2607 38003.33098 34294.57044 40191.94256 48533.24401 44223.74617 N-Acetyl-L-alanine 116006.3678 701886.6671 870724.0652 77693.32109 1606960.941 694477.1851 90558.36891 77141.54645 74546.21761 75557.27667 108811.1753 1319390.409 740597.3206 90276.82985 67053.68184 1873617.999 121597.5327 76493.21243 1068309.829 105838.8167 371606.1263 1302129.491 79072.59923 94515.63413 85296.35719 117606.4958 197124.8167 80801.83906 1632732.333 116038.1159 87329.33543 193574.2426 97825.53679 113893.2471 70468.6295 69664.29901 109506.4541 6331741.395 92427.40084 70668.39403 69332.96233 69154.91512 5057074.491 101196.6809 72363.05602 341441.3574 4466642.399 115771.5295 2284223.039 90606.79343 3041683.817 3624065.636 98602.94557 76225.93493 101787.9696 77349.41015 80393.15763 83203.1576 63488.65569 87481.83871 109819.1092 1229816.731 4072769.358 111691.5985 4703833.158 474692.204 63852.76959 174326.8693 92930.00916 52901.06855 70642.96156 108891.3494 221637.2467 73904.63286 90795.74923 90014.77078 87711.83913 90585.03669 2826859.672 147534.4915 74980.12191 84839.78982 88628.24251 74505.65883 99092.48757 N-Acetyl-L-carnosine 45971.60075 0 54671.0879 44304.34971 70782.83232 39089.92852 36239.39532 0 13503.69051 41119.33708 0 137087.1393 76699.39924 53727.46254 0 0 0 22281.68998 37993.19807 17254.75312 0 22353.54827 40128.93499 0 20194.67353 0 0 53670.07865 55947.18955 81488.86505 0 69035.09905 129375.2219 102137.2357 29629.81101 63480.24072 0 78374.13299 0 80693.60698 65079.24924 64091.86405 59996.3083 55314.66593 100367.2988 122834.1583 84167.03333 27452.47942 80487.06094 44246.09408 134784.8228 98618.75873 92362.59987 49030.11586 49069.20679 33352.21479 83160.42606 57107.25807 43959.74582 57829.51135 36544.69903 99326.50986 94219.557 68824.79232 45977.4569 240374.6404 204141.7258 155129.6848 44115.23526 201161.661 245195.1015 0 0 0 0 0 0 0 50845.09792 50253.22407 49321.95799 46323.53731 53161.63323 55494.83073 46903.53818 N-Acetyl-L-methionine_w/o MS2:4-(Difluoromethoxy)-1H-indole-2-carboxylic acid 650826.9076 83313.79732 84093.62116 733353.557 99607.35833 184268.7186 650406.5653 523996.1398 185108.9961 840113.5408 551822.5422 210994.0896 60273.23131 640967.2104 739189.7678 225964.3622 566807.9911 421432.5981 54015.96558 127237.7112 242317.8154 131973.9867 410658.9482 357563.2026 555148.0554 168342.892 443000.6108 366679.5994 82830.67101 2019617.337 1548632.001 2079364.994 2381250.341 2202838.789 653986.0644 1572947.82 350178.5058 213305.6118 1404348.862 2009651.717 1862843.84 1885234.135 326717.6024 1942769.442 2245802.861 68110.09128 239224.4233 741359.0166 31871.07396 1257604.04 235556.7369 246335.2346 1532352.528 958705.6431 1047674.214 1214397.835 1606639.463 653121.3781 1177101.709 1775868.325 326822.707 182027.4197 286162.2816 1612614.007 297019.6628 217514.028 489420.6826 446110.3428 338287.2718 278049.8984 118305.6654 0 0 0 0 0 0 0 154316.2165 726939.0392 817389.1852 953616.7274 668827.4618 333716.0729 350941.494 N-Acetylmannosamine_[M-H]-_OVRNDRQMDRJTHS-ZTVVOAFPSA-N 25067.11252 0 0 126284.0494 0 39365.87639 74157.56404 64620.76005 102477.5309 147744.6173 148449.3667 0 0 129004.3375 128018.4376 0 98305.2119 40959.21476 0 16385.98375 0 0 40754.20551 5942.88444 66533.01387 9878.648253 75264.56186 76385.72687 0 298726.6518 262981.9263 419039.0923 270854.2169 299312.1187 21525.38037 282589.3135 319747.6918 29201.91856 345807.4658 303821.9852 250008.2812 331452.2679 10724.07373 151137.0725 130792.1146 0 19596.27033 123994.3675 1855.59921 146787.4303 7147.351513 0 77323.25708 287388.8955 121059.114 157278.9414 48637.60356 142460.0092 231139.0737 192882.0706 16665.50725 0 2376.294444 96096.94641 18069.1197 13125.31718 15850.08765 2134.086221 17230.39447 5232.180205 37278.21206 0 0 0 0 2397.090764 0 0 330.5313696 8540.336383 156839.1296 124860.0166 100080.71 157136.1264 123664.0269 N-Acetylneuraminic acid_[M-H]-_SQVRNKJHWKZAKO-LUWBGTNYSA-N 182894.4215 253388.2072 251491.9271 220348.4316 234566.0093 184329.1451 129447.4268 145702.3546 118588.3904 251294.1337 160705.3797 158173.3499 163753.5872 204879.4493 167306.8016 175479.8428 222984.0822 109599.1409 118434.8431 130059.9445 109735.7233 161232.5468 130976.6741 76041.01511 145200.691 58205.40991 97839.7454 162896.4104 177081.9854 353225.9229 430030.8969 436294.9626 462097.7426 536712.3519 122466.1662 455602.4806 505695.3434 534056.336 480465.0405 505201.0253 554361.0261 481809.5676 252220.8957 194449.9004 243484.5269 180418.1122 249321.3336 159979.8579 458210.1294 268828.2351 196518.7678 225743.9976 180481.984 373631.9094 278860.9906 213086.4678 218893.5456 292899.3609 304480.8281 305586.3846 73471.43607 152256.1599 169553.0091 110651.0395 5543.684964 3272.168413 2398.848816 5201.735253 5885.648316 3115.7816 5043.73281 0 0 0 0 0 1292.836092 1566.988973 229731.6351 231501.5775 208516.6145 222768.174 237982.7597 255377.3711 232678.9229 N-epsilon-Acetyllysine_[M-H]-_DTERQYGMUDWYAZ-ZETCQYMHSA-N 67149.10144 47039.62766 155963.2628 48993.60458 57836.29531 48427.84312 42399.05833 38452.10847 61573.3682 58817.34877 59800.80053 77524.04168 44019.10723 63769.67778 68583.61696 93707.6849 47918.86297 31685.03829 41787.59553 33381.22116 50309.18831 29489.07334 38365.69104 24527.05924 45060.45983 16521.29267 15414.31858 36788.21007 78687.07034 138892.0347 122312.2151 191121.119 182602.3848 208210.4467 33006.26423 200338.0967 167365.3586 271681.9266 176079.0148 203884.9141 234816.4487 180433.4725 143289.8792 113398.6428 166032.9528 49739.99726 139040.277 65136.32971 142296.1446 103757.1279 131707.4421 124578.6986 123704.7087 131371.9729 88958.26061 91811.60183 74547.74237 127844.2451 95441.33433 124860.9812 53737.61096 117067.6013 158536.1146 81007.25595 459443.0457 302133.8481 296018.7664 235842.9038 324123.1766 302496.7242 353507.55 0 7351.693615 4982.992927 0 3039.978643 0 0 107083.5305 99959.98209 98565.63564 87897.6823 99887.4391 94434.82012 82949.13338 N-Formylmethionine_[M-H]-_PYUSHNKNPOHWEZ-YFKPBYRVSA-N 11814.58718 173428.9302 194102.9599 218939.1673 133055.8212 135683.7664 166787.8763 124111.9878 118003.7932 120222.8732 79282.69542 14256.69393 84333.64409 237520.4079 205320.9899 189794.5615 155669.0445 90333.56813 13472.57215 0 60516.18536 136901.9846 102443.1491 28892.75383 137900.9936 49618.72552 96428.79643 83971.2021 123437.4896 205560.3065 106331.8443 129514.2034 191270.288 161855.9937 107126.3664 104361.8363 70099.2384 200268.4155 71593.95274 130583.5925 116940.2461 63331.90143 85774.05896 95152.71854 133096.732 60057.62584 23200.00555 71096.85699 81233.2184 115539.5637 47862.2939 151935.2134 55869.18986 71381.04442 75242.52198 92344.64333 174479.383 75160.3482 102147.9572 89435.43085 0 73259.9743 64638.83286 27513.01445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72385.13662 108021.9029 111546.8305 97123.18843 98565.35415 73629.915 97805.23034 N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine_[M-H]-_JYWNYMJKURVPFH-UHFFFAOYSA-N 86128.36232 135711.0862 94935.34275 100910.8709 147589.0629 142058.7664 111412.4256 101701.8415 125968.9296 97387.19339 110069.4972 105396.1896 185152.9479 114496.2901 100542.0048 116974.0487 97879.13955 88162.93931 95051.59385 67548.08556 103100.4112 74591.78034 112096.5314 73728.97468 71461.61003 68853.14231 69988.44971 91671.20126 84779.22419 135368.0825 96156.58785 98226.82335 132867.7045 98052.93289 66419.55726 99188.94537 109638.2351 132029.1347 107259.3999 88353.73502 93444.32128 71468.46688 94472.97435 152234.9584 117039.7809 100303.3671 120620.6738 95806.58286 112420.4631 101004.3118 121407.7089 166879.4877 77335.32102 62308.43288 83439.18206 62879.71084 125903.054 72813.91559 51138.37792 55496.52081 38620.67917 87983.33814 101285.0207 67136.65697 0 0 0 0 0 0 0 1982.755429 0 1805.123533 1361.454569 1481.171804 1204.422785 1602.989929 93957.24179 69596.06007 63340.36754 70343.77748 77288.74981 75350.34792 105870.9258 N-Glycolylneuraminic acid 120568.1776 192244.5534 217081.8651 150611.5153 166596.6899 140109.0033 105599.5724 99237.77491 144800.3497 242338.5241 154137.0658 130012.3327 122289.4115 180903.7947 171254.1266 206665.0088 181796.723 76981.89749 76069.13348 68444.22573 97478.34983 127762.4486 112218.5584 62624.56591 98825.93884 25800.27467 65776.52789 128931.3887 297203.5023 428955.7861 381724.3119 542638.9889 528623.7189 546052.7445 124121.7834 535969.1262 483027.8404 667618.3754 300891.9442 424119.3899 456018.0665 361308.7838 294205.2075 189076.744 222273.3495 181659.687 225906.2714 156928.0159 390794.1799 200669.4444 230780.117 244262.132 153176.9073 268807.0305 209748.0216 197856.8298 130630.2081 285275.9844 317957.7155 329209.9036 83863.35056 302640.9915 286525.9737 151330.0307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243572.0196 238269.508 219620.8601 171904.4438 204593.579 238162.3946 221491.9876 N-L-.gamma.-Glutamyl-L-leucine 7763.995886 264817.9605 214696.9195 275820.9605 75352.05528 100050.236 151200.1577 128521.0217 139733.001 108240.9783 132226.9042 20036.56932 85999.41444 191328.3659 281917.1221 193406.4686 194979.7088 84808.98808 76790.7288 38296.81354 71764.12803 104527.3432 121742.346 51377.52791 87767.15737 56421.03717 72134.76616 107017.408 270699.1229 109110.4139 186833.1561 253722.6891 140969.4816 103606.7371 91782.63777 174958.066 172408.3338 197698.8401 83297.60965 86184.38127 110276.018 119494.233 51199.44407 22966.16274 52852.56068 41601.04808 42455.25747 34419.44216 46116.62663 70780.77358 29810.51448 58222.27009 25786.11739 45170.78851 53455.05344 54176.70306 205167.1373 40908.50276 98151.41001 56731.11323 14203.88496 18593.86645 65714.37789 33976.10085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112776.5633 105159.6581 103000.0396 118403.1046 106552.017 100350.3056 104399.4328 N-Methylglutamic acid_[M-H]-_XLBVNMSMFQMKEY-UHFFFAOYSA-N_5,6-Difluoro-1H-indole-2-carboxylic acid 85750.93075 1471467.646 1444841.739 1349092.929 820291.0286 675946.3796 494824.4792 433084.7541 738387.3745 827562.1933 636827.6562 258782.0296 368800.9141 908442.4187 1417484.112 997647.3148 453319.0104 386988.883 471171.3728 180940.2285 359356.3929 765586.1847 305296.6087 258768.6917 469751.9993 235666.3978 278607.1198 350409.3927 2042718.686 1059699.191 3091454.747 3941927.481 1651417.221 1695889.404 422041.7225 2379475.799 2413429.579 6068309.465 1923686.902 1423286.643 1707108.737 2533472.991 856166.79 518722.0114 432792.6667 245021.4656 509609.0209 373115.3424 1037211.398 540850.7155 384655.0129 781807.6246 255222.4618 723671.2127 508960.2267 533412.7104 756592.4534 554367.0106 973127.791 441865.5769 50322.09502 392565.903 814943.4493 186367.8187 369465.1966 215674.9188 212635.8921 187113.8024 223891.2967 214516.4229 229301.3455 1978.111974 7574.355876 2743.361782 0 1456.747298 1000.905362 2809.02195 1027931.593 786065.6346 749659.7807 651249.1149 769419.8262 801822.8891 787107.552 N-Methylvaline_[M-H]-_AKCRVYNORCOYQT-UHFFFAOYSA-N 15134.24471 2597.930166 12301.70728 41173.63205 10833.36258 14225.41455 26347.73789 24301.21818 40256.57019 52591.15353 39395.1543 14722.37109 0 44200.78349 53185.65973 16835.95157 33135.90966 16291.00737 6134.083884 14080.75441 8846.127777 4647.644094 24537.84766 2377.153776 13008.54625 0 19600.83137 40979.61243 6977.505271 69601.92337 68380.66388 81439.236 75134.17894 76731.9187 2042.215944 86823.53004 89846.38106 42719.50284 95151.8651 79079.68334 94842.04747 94836.26541 18896.18323 52596.78346 90385.45453 3594.406376 11182.94646 24975.43352 9224.57189 39176.57262 7502.433905 14887.56726 50330.74597 65885.96109 21303.69636 46250.31757 35915.91823 66620.84197 53444.63186 44404.64543 23544.59422 19176.90042 14809.1291 56154.26954 142694.451 190419.602 157033.5995 178989.8877 195135.6205 166885.0979 198587.6973 0 0 0 0 0 0 0 9750.675403 9482.73255 40216.52997 49572.72476 45014.37811 59067.01378 51722.37846 N-Phenyl-1H-pyrazole-3-carboxamide 574698.8505 602490.7705 648271.2145 450190.9391 623994.3895 508206.3338 477824.5581 493408.0534 461082.5341 481542.8098 584848.231 590882.0649 741613.5049 558797.187 396070.619 537267.1334 570829.3234 440917.6727 489899.3373 453769.2908 457358.0805 503235.19 503905.6072 420354.1693 432385.698 508670.5514 680685.7264 468572.9291 436050.0069 587908.5225 548833.3318 496690.062 565623.6531 525800.7476 387420.7012 469914.5957 619287.0076 439243.0924 515369.6717 451543.2148 407602.1038 451856.2679 597571.2783 558107.2699 479873.5376 578095.225 589729.9167 484802.5659 333111.2223 498122.4995 539912.738 581898.284 529663.8723 385761.0143 381765.3576 408379.8602 498207.4372 462782.5539 385923.2617 399887.6661 322216.6261 545046.8471 527836.3448 445556.8102 127457.5505 142024.3897 140918.2298 169868.4675 121945.7315 132435.5456 95295.41948 0 1733.950365 2031.962066 0 1047.636829 0 0 598135.9797 509285.7362 462293.5043 440666.3362 441310.2743 441480.4772 578768.0793 Octadecanedioic acid_[M-H]-_BNJOQKFENDDGSC-UHFFFAOYSA-N 162823.1107 181604.4342 257099.9822 117723.3303 206306.8608 136620.3778 130599.2989 175071.6452 111740.3722 181041.8524 132743.4896 127353.9885 153369.8565 179080.0855 126470.7842 143194.8715 173285.1593 125750.1369 94555.16978 107509.449 91207.84621 153540.4674 128830.3219 122777.9254 131705.7872 138711.8225 161498.3552 168369.2661 122161.3354 190631.4122 137452.9305 115688.2377 164490.4713 221715.6628 132048.63 106600.2709 206557.2536 156286.2261 127391.6847 121866.6879 111458.7691 98160.57587 122970.7906 146540.9331 130793.0809 186815.5395 139711.561 111415.0087 138980.285 106484.4155 112529.4772 155626.4439 100649.428 95880.69146 92936.53364 84102.10333 156486.2811 101121.9556 121375.3266 82186.18014 111848.2356 115043.1388 110542.9914 85324.78359 191544.7442 200706.531 176371.4262 187369.5731 181364.4007 178388.3817 232510.0849 69813.19014 101175.6839 62553.12151 85916.13877 57019.88062 61430.56659 52392.75949 155746.8747 163876.9195 139943.9172 129210.7992 174271.5235 162255.7231 170538.853 Ornithine_[M-H]-_AHLPHDHHMVZTML-BYPYZUCNSA-N 25660.99621 18462.39583 5479.804318 6076.048033 22644.28111 21394.01638 19966.08094 25927.53993 24791.62339 29892.21433 21948.03744 51894.36589 37389.79141 8584.751482 25776.24818 24571.11457 16194.04341 10563.18493 22419.72575 11579.87456 25847.92124 9291.134798 20757.84615 3351.786824 10989.42567 7536.049617 9033.660575 26124.47039 17512.79719 12889.02467 18806.83088 7640.876864 21658.94996 5789.00922 12695.68411 25224.25871 12197.9758 26902.56146 12639.51919 11997.11861 21076.87286 16323.62675 24067.61696 5281.479543 57223.12036 30864.0326 17926.50896 8876.804174 21259.25468 8047.838735 22053.78064 4665.799714 21528.64428 12559.14211 0 12038.06242 18825.71538 14127.34556 11993.42967 7788.721616 6083.775137 28710.55948 15127.52149 25066.38023 280093.3106 203381.5089 212798.3516 273856.8141 200619.9746 221590.1961 211114.2047 2486.570333 0 0 0 0 0 0 12149.49449 26641.76649 9479.038783 12049.69835 22986.16475 15089.05734 10455.97418 Orotic acid_[M-H]-_PXQPEWDEAKTCGB-UHFFFAOYSA-N 48252.50568 0 387.3431421 60599.97186 0 24314.63246 33029.84446 32596.40464 70716.9382 92639.05606 53963.70204 10166.45466 6310.9543 103257.6013 93179.6735 312.4908452 75672.86399 25779.26584 2921.989762 13805.01897 827.981516 0 36215.55504 18663.75778 30062.26922 29327.5798 34714.72543 50407.88182 4314.430593 163787.0133 143320.1647 263872.9907 176109.4347 215710.5193 129171.1407 273911.1024 215636.021 8157.421757 122774.9598 231449.5282 182306.6462 309724.7431 10124.46802 57903.97724 97430.72329 2891.874081 5761.982443 53618.71697 5240.910245 51972.70003 7248.133974 6258.870956 39053.15814 41939.63841 40533.19736 43535.05922 100874.1879 62612.31459 87969.49583 45214.73615 34271.693 4238.586708 7163.828839 24504.37272 10529.70815 203709.3199 195208.5074 185884.5048 186684.1213 192824.5728 176786.9762 4557.551414 2666.828458 11557.05049 6514.338936 15533.98556 10602.92413 8444.118935 3778.910882 7342.235348 99713.15441 95061.34906 101023.7226 90965.56138 86632.65106 Oxypurinol 977766.4032 797113.3416 2169310.733 1892651.644 1557702.578 1550164.321 1778573.498 1574108.311 1105534.552 1280557.705 2007591.54 964248.0696 1303889.787 2616158.173 1949396.175 1729144.756 1389021.095 903572.3457 694892.1051 238324.6248 867603.3443 1427086.324 1772938.953 714930.0316 1126943.236 591998.5644 1318452.597 1420639.867 546530.9439 2871046.313 3290332.972 3014827.272 2898560.804 2466471.795 1373554.055 2901994.509 3154589.273 1578428.167 2418798.139 1916617.603 2009512.737 2502843.047 1929508.648 1504728.627 1672957.093 71921.29936 1311294.176 1360114.022 1010334.592 1806238.8 1462143.742 1828335.423 958918.4986 1122858.048 774644.1848 1252927.81 2282772.979 1473328.81 1283945.514 1118664.539 273896.0258 221579.6012 1069654.775 875180.9186 0 0 0 0 0 0 0 0 0 1277.963563 0 0 0 0 2097918.369 1824308.854 1293753.582 1744061.673 1563581.128 1180965.844 1985238.97 Palmitic acid_[M-H]-_IPCSVZSSVZVIGE-UHFFFAOYSA-N 5055.625228 9108.707785 22732.76742 1654.842299 7019.192164 4623.637395 9346.033781 2579.421937 2035.170872 6744.370134 0 3386.743011 4355.764382 3020.182806 4925.682334 0 8479.718125 4198.536305 3575.510053 4726.024266 4654.650414 5353.720498 2818.920048 2198.35047 3817.169552 4365.862806 5498.8149 7765.069575 2843.265144 27260.94175 5721.252269 3222.57333 6876.886449 3372.330957 6449.599257 3365.75566 0 2401.939951 5347.225602 0 2945.236487 1873.396223 0 4542.47489 5842.229448 8272.821266 0 1846.939219 9667.99243 1808.264056 4687.556329 47752.57423 4098.448481 4407.514756 0 4025.756305 3596.277527 1989.546745 2675.224268 0 2180.499975 0 4388.896765 0 0 0 0 0 0 3581.369523 8216.057962 0 0 3490.970467 3542.730877 2295.031223 1355.392678 0 5099.803035 9497.167503 5561.46307 7429.40657 6463.837627 13312.72588 14102.40545 Pantothenic acid 589533.9779 11083015.07 12500752.43 3365.060019 3924050.624 3823483.256 65056.70429 1318.077045 0 0 0 4716105.635 4884119.084 1830.15345 1437.491904 3436005.263 0 1326.947038 4105612.409 0 6201898.614 7319914.847 2728.1092 1628.867109 2633.786304 1193720.985 332196.277 1393.374496 5191126.634 2282.654601 215.3493434 2693199.082 186616.7325 873113.7543 2934.064769 39719.15829 2405.002657 5744653.06 0 2017.40456 153487.5654 0 7199538.465 176808.8196 0 1219982.278 5379710.008 47162.56361 2009474.151 522.2692068 5781671.821 8408077.038 25576.64357 11701.26919 415718.8989 688206.6273 527849.0181 0 1181.159625 222487.5259 0 4920869.917 2268411.194 12485.65189 2059274.781 1658311.975 49652.98299 1291.641698 2203.844157 0 0 0 4272.812007 0 0 0 0 0 6739542.026 1448873.274 140686.6909 19009.81973 0 0 0 Phenaceturic acid 106756.575 88969.99265 101026.6051 76253.56014 101286.4687 68048.34056 49283.54492 60950.18968 83942.60908 127086.8913 102896.2208 169171.5488 172196.5989 80739.41047 110218.4977 117267.2625 99157.35658 58650.33644 110631.35 67452.79464 126430.963 75808.72379 72930.56974 54555.67916 46106.86538 58566.18472 72131.77686 97813.84847 80939.84119 120524.877 109441.9858 100885.491 109380.6823 87416.79388 45942.39393 105869.133 63970.2468 132059.9929 145019.5356 95133.93128 74011.96913 174560.8046 131610.1425 105769.3421 245180.3775 119410.35 147435.1674 103698.642 73154.59478 90904.62516 162630.0793 163363.6533 85354.54908 96531.61813 55966.94744 57719.46871 72968.11959 117690.4741 89428.70907 68733.01411 61892.56072 153010.5918 180181.6202 83251.06038 235002.8433 195860.6714 121171.1696 32946.45469 76943.72027 50970.50971 61746.45663 0 10224.54865 3018.123949 5650.28221 5557.447327 5814.426065 6084.161539 168402.0328 88811.04363 68387.67104 69313.80014 116918.6195 98049.59254 114233.3124 Phenylalanine_[M-H]-_COLNVLDHVKWLRT-QMMMGPOBSA-N 68721.91428 62894.97777 59527.77499 43001.8235 66417.87478 38746.50435 41779.43671 46776.60654 56765.56049 63732.81341 74809.12967 105543.1145 111622.6928 48689.17039 62792.04989 74006.55753 51812.81278 40217.60583 77447.39101 43851.05784 75974.70531 28940.82578 27526.0921 22913.69531 18818.82795 14379.80161 40439.23238 45248.23168 65777.32051 86039.89279 80190.71177 96191.9372 94110.72116 100913.5341 8153.934148 102565.506 85226.9875 112631.8015 91365.38786 81778.7131 89376.09211 85502.1066 115040.9059 102408.6039 146818.1442 83629.77603 127947.9615 54616.47626 73547.26236 49337.95293 112447.445 165265.3161 89647.11728 77718.58978 55476.08702 72169.98186 37928.9686 73180.91936 56651.7189 83172.26218 60806.51556 177749.4958 170443.4724 88449.62988 535522.1631 402409.3699 387498.9123 428997.6889 408569.8824 365678.2904 403649.9939 0 0 0 0 0 0 0 91819.88782 71882.96893 62581.58188 64695.39303 52667.71872 65501.55711 82098.53869 Phosphoenolpyruvic acid_[M-H]-_DTBNBXWJWCWCIK-UHFFFAOYSA-N_Citric acid_[M-H]-_KRKNYBCHXYNGOX-UHFFFAOYSA-N 2708877.526 7410618.588 8349033.746 7469766.329 6052705.454 8437850.213 7073110.104 7817588.708 18540934.13 11651850.74 17890727.93 2047704.513 8507714.686 11058563.67 15768052.07 11443480.7 11550678.46 6391080.072 6319091.918 3961183.841 7031883.711 4946755.711 7048064.444 3261583.14 3704377.957 2526914.345 2320102.311 5906188.268 8039867.696 13333738.87 12653443.92 7754111.979 11598691.94 8996663.843 3198730.927 8965448.352 11526345.87 14843591.91 8770114.968 5866916.358 3691132.567 5296401.672 4309908.87 6630337.443 9356588.462 3260277.041 4351226.096 6281690.808 8173590.414 5062545.821 3466504.156 7183454.953 3146676.22 5572066.602 4859383.417 4104027.485 2891999.152 5256881.956 4988132.557 3606988.199 2044704.684 5362919.247 5712446.176 3115198.141 1017608.692 826493.8845 937292.8512 1133812.034 801645.5057 1032499.047 747022.2399 1279940.603 1983092.799 1510087.54 1272911.855 847690.8482 1143514.358 1274324.887 7157059.879 7235403.297 6991757.153 5858753.315 7954044.908 8713996.274 8819462.286 Propionic acid 195954.4241 2044924.268 3078416.747 152354.6372 1932311.988 218699.7609 118390.5241 121770.841 27872.51763 107685.0198 100586.8424 1649366.259 2300087.992 133253.2149 141679.2329 1692719.281 110247.3169 61166.02568 944614.357 20628.45727 91402.66539 1674889.03 63802.18771 54481.26391 58213.7863 54041.87352 115460.1664 39654.77877 1555837.807 143771.5362 200946.8208 286106.6019 267170.2809 245051.8116 82438.26224 165497.3933 35021.96873 612636.4687 69394.62751 73771.76317 72701.16427 54241.80592 1448941.223 97806.87443 71274.03971 755888.0226 1543618.353 94381.5223 1116507.99 84734.18999 1546545.538 1500892.025 50742.01656 38915.43456 32437.54465 58048.13593 200576.95 30727.13757 50944.42227 44646.96515 17088.39209 1278707.29 1062180.319 49670.05503 2361371.581 26230.82705 85504.10243 61133.97704 74804.41993 30809.86069 31916.03293 82504.91444 558797.8168 18595.43481 3807.157794 13351.48152 7134.787055 2103.213737 1648152.741 118657.3695 79159.22515 104460.2457 76402.69147 24503.08171 57768.65918 Propionic acid_[M-H]-_XBDQKXXYIPTUBI-UHFFFAOYSA-N 40726.71588 88539.28318 115401.0516 97340.36004 77350.93835 49226.48055 45463.28786 46196.99303 63277.60332 16155.18192 18967.41378 39297.42507 51529.54482 121675.1315 87224.7901 65697.14187 61545.49107 16527.67185 27005.88818 22680.2533 37587.68684 44427.78103 44114.20685 29849.81661 40851.43004 24836.17711 47392.34108 19428.29084 64700.07794 77736.40939 78520.71902 87559.98052 65992.78864 72612.65299 38454.00688 87815.78867 25263.11744 106947.2103 61335.65051 79235.92488 69806.37321 85159.57638 68055.909 56484.10446 71088.51076 49068.26739 61197.44563 17595.26829 13632.95562 49989.99167 39301.64415 58139.18773 40175.1043 46147.54544 47497.39023 53066.40848 100082.1238 12997.82018 64269.02414 44250.76357 13501.07918 40867.16896 46019.34927 33327.46812 521632.2134 445867.6091 466864.5118 466290.6457 453229.5308 14994.69895 22345.50708 14284.42948 16556.34673 12773.24581 12213.77113 8693.379386 8644.485976 7749.679445 57908.35596 58250.18761 57901.6623 60062.85083 59284.67918 52134.70724 20425.03972 Prostaglandin E1_[M-H]-_GMVPRGQOIOIIMI-DWKJAMRDSA-N 150448.3585 226970.22 169556.5457 144187.1639 179162.661 159241.0529 95191.71219 196516.3994 114513.009 139603.1541 107154.1043 55679.54926 19680.5301 159673.3703 118622.3558 157511.6193 105988.7897 29600.22293 66986.87713 6116.866242 22317.30109 141958.7377 79589.08592 15407.0571 121513.0862 33080.36918 88166.37491 117232.5956 130046.0334 143482.3365 90392.88691 100531.5978 188221.4423 107593.5676 93345.53408 67851.76125 53164.20746 224572.2113 92429.35667 62797.94083 121785.3347 75139.51554 26737.38451 200114.8574 85170.3516 106877.316 74498.70022 108860.9618 205795.2126 118790.1843 82292.39514 182332.8062 81123.39729 144262.0822 86237.26362 121229.8202 183611.9996 96363.78397 130932.946 140533.0529 0 74448.52066 113249.3267 69218.83143 39880.5012 33095.05202 34408.51983 22507.81572 27264.62039 22204.88644 136717.7178 0 0 0 0 0 0 0 150933.2033 132147.8634 121985.6932 136743.8631 121180.8496 126327.1568 93052.18853 Pyridine-3,4-dicarboxylic acid 1359499.827 1142195.95 1712309.303 1182754.794 1662078.561 1384102.119 1033145.505 1072672.658 579398.7844 1567056.245 1445428.875 1118657.403 551955.2591 1265042.019 2553383.127 2546266.719 2033991.399 973631.3555 263250.3314 549151.4494 1189357.725 1144792.824 1080085.297 698519.4022 1117288.909 796412.8438 1157885.409 264380.2303 1329793.938 4665008.128 3331804.286 5470453.172 4650967.691 5807160.265 1071420.818 5035318.136 1559041.796 4354471.933 4002017.955 8303965.962 5217667.653 7418888.057 2034251.69 3482309.549 3036560.115 369062.8421 795250.3526 1642559.072 3535407.107 3112478.761 700903.3445 558662.918 1940734.35 3810310.45 2865418.929 2838363.403 1572933.936 1541559.318 4041802.467 3226377.331 1032934.675 481042.3615 1023553.886 1634332.639 137866.5051 312155.3591 263471.3338 286514.2633 259025.5864 261238.3192 103063.0822 68630.26989 88458.34166 61557.3749 45888.39146 34490.89112 45562.88025 44419.49516 1271158.281 3017861.848 2555158.7 2517434.25 2537893.309 2662163.647 511551.9569 Pyroglutamic acid_[M-H]-_ODHCTXKNWHHXJC-VKHMYHEASA-N 1298912.814 4313091.638 4235312.257 3384982.33 3125526.021 2501422.072 2220726.573 2181272.843 2205968.997 3130604.014 2639863.566 1914131.119 2365313.514 3770157.994 3790743.187 3762171.641 3379951.734 2073838.464 1647833.609 1056158.968 1689916.004 3108104.72 1966624.301 1520766.558 2632661.007 1784857.834 2514774.408 2483067.965 3154218.505 4666400.571 5083380.266 5379543.717 5470833.367 6384174.249 2299186.271 5534957.27 6737638.476 6196750.701 5694458.865 6045134.736 5625261.996 6055117.885 5168599.828 3851864.422 4173520.196 2571789.469 3908430.572 2302114.841 3626648.452 3601675.882 2654959.248 2864257.692 2617521.227 3940514.864 3520236.467 3542320.198 3328318.357 4222586.233 4461087.616 3987188.715 1389841.073 3034416.447 3672108.772 2294019.594 838549.863 849010.84 983632.8934 847361.7136 1130149.244 1117736.235 1355787.367 124694.1888 226853.1742 125178.661 112501.3654 120759.9895 126898.9522 102689.8844 3726760.926 3365999.902 3049243.811 3172369.798 3201829.243 3213123.638 3410265.029 Pyruvic acid_[M-H]-_LCTONWCANYUPML-UHFFFAOYSA-N 720933.4628 694691.0842 756990.2731 1118217.55 710695.3343 746313.085 1146201.042 1601623.406 5044248.701 5392731.608 6960363.3 628271.9568 887300.8799 3055155.492 3573674.976 963779.5976 3597446.291 1436247.187 594577.7878 1600033.936 764663.3724 638072.9395 2618050.237 983869.8408 836153.4611 739592.0291 802130.4688 2284615.345 685459.3532 3591911.73 5695420.701 3868173.805 2632224.273 1684521.163 730633.2026 4209629.301 14006829.6 1774430.637 10819524.26 4007393.021 2198188.699 11753788.9 1092513.356 1433783.063 3769983.126 566931.7144 928222.9595 989358.5968 708988.486 1547791.065 594253.2347 689605.989 789914.8025 1523603.585 817403.0885 797145.6283 902489.9454 2645548.964 1404532.896 851236.4339 1448517.547 695674.7266 742079.4797 787442.2494 755254.0754 690210.6451 913012.3472 1371624.372 1511862.348 2599244.914 2064788.115 431842.5073 498238.8005 420085.7927 438247.8021 519048.6577 629697.0881 692301.2233 902535.6379 1207844.628 1310516.252 1431468.732 2601054.61 3645312.535 4574170.479 Ribose-5-phosphate_[M-H]-_KTVPXOYAKDPRHY-AIHAYLRMSA-N 2607207.032 6336067.954 5450161.556 7660550.706 6425195.611 10168772.47 8065737.704 9145117.33 12141486.73 10354326.41 12007152.54 2370102.525 6767992.806 8662758.55 12454673.29 11558921.71 10149884.37 7049449.046 6797036.233 3877813.407 8183911.599 6250473.874 6216394.111 5462874.046 5785488.74 4084230.528 4059491.506 6590545.106 8065654.434 10204703.79 13151152.49 11933113.97 12016640.09 9951525.103 6609902.601 12643673.64 13742169.89 18155211.57 11445208.33 10039044.63 11155150.33 11787355.17 9128967.694 9497440.712 10002747.16 4573516.038 6386568.436 5147444.548 8083812.892 5890113.822 4317421.022 6692988.144 4088411.285 7868634.969 6799821.084 7103431.985 5262457.866 5969366.884 6290213.682 5692896.639 2343814.017 6920941.956 8086216.778 4852230.258 13802.12892 13864.13003 25575.03926 45095.55977 25008.39284 61982.50433 53644.63951 0 8399.741843 41145.10189 30954.66019 29130.58445 28132.94746 28471.07172 5964142.566 7017807.734 7413502.326 6237378.829 7442424.177 8012372.853 7177203.196 Ribulose 5-phosphate 0 45175.49882 56106.45982 106940.3715 23190.20477 103566.0535 78942.46944 67044.16856 252362.0281 143047.7577 159484.9338 0 13998.2594 81282.87153 327020.1639 174200.4566 131242.361 53318.1592 33656.29498 0 74879.32492 28259.66972 45830.15349 15975.50692 24506.00312 6406.19065 3960.820735 68004.65736 183132.0168 95016.98541 187750.4615 321492.3517 147669.3251 92428.14337 55217.62171 197227.1589 240337.8927 616914.9242 194373.8021 210234.1584 225951.2481 256101.5114 62708.4321 56818.38946 111273.8889 17151.02871 0 10401.64066 89849.64525 19701.56873 8836.04368 56554.02909 0 79815.20478 43451.77895 43838.70101 8225.212044 37923.72274 61421.81576 22318.1763 0 74472.40397 58532.42916 4230.902429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8440.883185 18575.72139 44801.26776 24415.08052 39007.10796 70832.32604 34650.66775 S-Adenosyl-homocysteine_[M-H]-_ZJUKTBDSGOFHSH-WFMPWKQPSA-N_w/o MS2:(5-Benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate 119218.3431 360091.3521 299004.2919 475371.5075 442492.403 326133.1129 289492.5717 333512.2594 412331.6663 498626.3884 404145.4232 175438.2685 220486.2525 409665.4577 482037.4111 390151.9222 412166.7912 205362.4426 195179.4903 156761.6775 192330.4607 341507.3513 332439.5926 165462.3053 361791.9023 134533.6601 271003.8386 408173.7019 297581.0443 358025.6862 603312.5743 404088.8901 451569.8583 330383.5451 320901.3511 346954.6633 430477.8264 558607.8319 365009.7559 288645.0936 252452.1678 311675.5663 272178.6325 313483.3139 324207.9814 317677.2844 234663.6859 233632.9309 235495.4848 217101.2463 183872.9127 141673.8828 154486.3928 246863.3897 217284.5896 245275.0004 638578.5022 306079.3033 386113.4291 206604.9721 134237.1048 187979.9858 123378.3465 158530.4879 0 0 0 0 0 0 0 0 0 0 0 0 0 1335.824941 289279.0814 300271.7521 283390.88 301850.268 295387.9494 340458.5018 337336.7642 Sarcosine_w/o MS2:Taurine 368015.3629 1636064.753 1344833.367 1054948.322 1080860.756 879713.7353 819529.3899 815504.858 1106782.7 1681157.277 1158298.97 476401.4352 783648.4802 1379806.817 1333220.586 1119465.986 1119965.195 651392.7908 529743.1289 298917.4867 593140.3642 862586.5457 837336.5515 423421.7312 668341.9141 339000.3494 615481.6492 1033856.112 1017064.414 1671284.007 1905257.761 2183060.183 1574423.061 1664144.147 683220.6332 1712758.141 2138355.635 2160926.127 1538207.482 1567777.45 1243970.106 1974647.145 1160202.619 875996.6615 1188377.69 918350.6889 869361.9509 693468.7394 1068599.873 980593.9419 856779.827 810055.6263 551262.7068 960987.9226 749426.8955 895115.1525 898924.3051 1224336.529 1015757.122 920266.5991 314010.0171 673912.8081 760797.3284 431946.0869 48269.57853 39455.18081 38627.32682 94552.00884 41327.69044 49311.79096 43077.36239 0 20307.05413 20167.33 8374.174346 13809.441 12172.67738 10994.50244 1134252.928 1054478.416 1006380.19 923609.8028 953076.6589 1013307.482 1161314.187 S-Carboxymethyl-L-cysteine 2726541.759 3078393.422 3696762.789 7395953.3 3212988.098 6416458.586 6359212.382 5725212.313 5712551.611 8909609.818 5163479.653 830212.7344 708621.2829 13341424.48 8162561.277 5735554.372 7755909.064 4762009.144 293332.1637 734661.5872 3661332.354 3678140.968 6409321.756 1894393.119 5287528.005 2066750.943 6029529.007 7098298.233 3934585.971 13789317.69 10581218.98 14323116.81 9125254.675 12264598.75 8833139.497 9783996.887 9910399.403 8735597.06 7319047.314 6249732.18 9072662.468 6599076.909 982555.2008 2819223.37 4188321.927 972481.2168 311463.4924 1848140.868 1495400.157 2294907.27 280460.0108 579984.7523 1411469.684 2213672.452 2411641.513 3086687.335 7443174.417 4500294.949 3559844.64 2955361.303 348643.3247 258801.0518 703660.1309 949252.8751 0 0 0 0 0 0 1382.314088 0 0 0 0 0 0 0 1718682.956 6654706.821 6138794.886 5670446.506 4879257.197 5267434.999 5411828 Ser-Ala_w/o MS2:5-[2-(Trifluoromethyl)phenyl]-2-furoic acid 95993.79279 359894.2285 374648.9098 252133.1209 315700.7214 300562.6155 250872.7595 191694.1663 149908.8554 202208.7572 188737.7612 339070.2512 284608.764 262635.6123 263202.7647 278922.4292 284268.2196 190791.3176 312816.2846 148641.6744 229730.0133 161216.9716 209156.3 119173.9536 149720.9549 114853.1502 146844.8131 197819.2685 329391.2919 599570.5311 397822.7107 410169.4194 770172.1682 615809.0343 173034.3875 531651.6307 476705.8838 503802.7347 354860.9798 515933.6176 396932.5093 406501.7325 727332.3057 433297.0984 1000692.929 485695.05 1085905.577 265244.5482 326114.438 323732.4503 798684.5976 400004.6274 694287.2625 351635.4313 367801.5306 235725.2992 185337.6 381145.831 290720.5837 464929.2843 294518.8702 338086.647 327206.4261 446674.4868 77912.37557 73954.57145 99431.40942 171375.9157 63753.39495 103858.7276 50789.33267 0 19473.99015 0 0 0 3165.363207 0 321500.9566 325047.2855 302506.4078 294232.3934 281439.7665 281863.5202 274645.1836 Ser-Glu 30112.94846 53585.72801 17421.37316 100535.2811 152711.5047 160051.7757 135698.0271 124501.5486 97582.36963 134768.6543 158219.2471 102695.5111 13265.06318 120432.4745 115225.8382 140250.5584 146908.2065 105480.095 170185.4811 73338.52971 129501.2751 102278.2822 106065.1776 68625.32887 102832.1029 45538.06984 71547.36897 136079.5908 146434.0053 399604.9896 428128.9894 354729.7192 482365.052 481801.5229 106267.5199 478170.5116 569229.0658 314203.7698 490144.4185 395341.7577 333289.7904 473629.239 700924.5058 431235.4879 312069.3631 30724.23696 453881.6951 196633.4133 298308.9427 305023.2994 483612.8427 139993.7729 396930.9517 357998.6615 293578.8288 204061.4662 94814.31162 315446.6376 143489.3017 436026.9099 204148.8596 200410.551 153078.1442 396441.3678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239463.8106 263496.6492 243768.5691 240125.1298 254140.0195 223645.6319 257307.8863 Serine_[M-H]-_MTCFGRXMJLQNBG-REOHCLBHSA-N 5932204.076 2509734.995 2473197.622 4327236.854 2876579.97 2708707.26 4169664.813 4861281.834 6195439.788 7454147.395 6095613.15 5392288.799 3702123.168 5572219.018 8356401.591 4738085.623 4578664.542 4221001.365 2786513.121 3849836.398 3844272.339 2219757.807 4526156.407 2531632.597 2836308.693 2301200.944 3416976.134 5658972.745 2319246.308 7416161.519 6664844.76 5169129.161 7349821.902 6494789.459 3067915.955 7239297.421 9283018.455 4481155.917 8891655.803 7920142.297 6235893.724 9443164.212 4739341.709 7771999.01 10483369.57 2886417.313 3662365.811 4337534.045 2949506.109 5606423.783 4339006.047 3469024.725 5980105.731 5769605.601 3758153.142 4079091.32 7824658.274 6535077.898 4607965.081 4677914.869 4825281.856 3757483.936 4104027.467 6240764.897 3382687.406 3082434.144 3208312.741 2893669.052 3375421.18 3405817.174 4014779.9 365503.7826 1459547.281 508303.6175 405935.6194 770083.7262 1338067.006 364326.8311 3174610.739 4564109.186 5000693.774 5282420.21 6167580.426 6466843.813 6542190.589 Ser-Ser 0 104297.7806 59733.75345 0 38290.03977 6599.585243 0 0 0 6278.372571 0 293189.8444 286406.3811 0 0 26045.30028 0 0 208819.6318 0 66086.67692 15296.93762 0 11243.93736 0 50108.69673 80359.82144 0 46602.24678 21579.29782 54132.40588 101791.6722 41027.66307 47483.86077 0 91195.05057 49902.62852 19790.15038 37846.19203 48269.19412 41372.22975 71243.76032 424849.098 42455.31417 56329.29597 313375.6069 971521.5463 45047.74771 61378.12877 40077.51359 789429.0176 457649.2773 90634.16669 15562.06425 30443.97799 0 6660.907913 10638.51024 0 71062.46713 43888.71906 551236.8415 379767.0565 110788.3721 276144.6701 191564.4648 246961.1257 331117.4647 156799.3959 229199.7414 326.3003814 0 48949.86669 0 0 2782.649031 4493.230987 2053.949271 207567.5335 56432.4147 11917.29379 23049.63023 0 0 12898.89172 Ser-Thr 146013.8094 172493.4475 161431.4079 79507.86932 205867.9333 123468.5414 105756.4838 126718.8303 41739.06156 141621.8771 78940.76013 327021.1659 260146.3796 123497.7667 54107.78074 88912.77667 120260.0169 96710.86294 170142.5415 84942.73386 103385.955 103053.9279 160175.1993 68590.18834 90497.17484 57313.22354 148657.8228 199918.8739 98505.68146 320145.2831 164544.4991 153828.2778 383122.1417 364759.4955 118238.7242 234125.3133 226684.4432 138362.5833 198450.7193 246553.4498 208025.2738 201058.5045 428473.2049 326752.9753 479486.0527 415719.0425 681234.9906 178370.0801 227751.6526 270595.0155 613192.1342 434652.6082 506950.7687 243767.2684 244903.0191 175722.6778 178606.4066 312884.0498 117887.1554 334647.9472 256396.7626 410423.6013 344206.7679 356591.6546 4234.058001 2660.122384 0 5288.057842 0 7625.36144 2255.542461 0 14827.51504 0 0 0 0 0 209534.6885 207513.7801 178896.3974 183936.2377 175809.2875 195208.3575 227038.2 S-Lactoylglutathione_S-Lactoylglutathione 77215.75623 398318.5272 204745.1804 390595.7503 261443.9344 383210.008 353558.7729 376729.8689 1004648.704 647867.0558 920766.5159 83454.57733 290776.6164 342774.6379 725629.8897 650170.6845 631808.1822 262994.7605 723749.6341 129637.2177 358732.7805 282585.2754 247890.9101 233479.9097 196820.4751 269203.8297 199746.4316 231049.4283 440959.612 741705.6491 3111571.275 2038575.223 934368.254 889789.9997 246806.3936 1855453.395 2208174.839 1609390.674 2101204.427 955841.1296 750005.4416 1417405.186 957988.5742 654713.4016 335269.179 208622.4737 751182.1702 559007.66 988377.2619 463041.1132 593041.5014 758593.3588 304320.4927 713560.2007 519333.8616 415241.831 212506.5711 489927.0357 220982.1616 350855.0679 141720.4846 686837.8985 849001.0812 401614.5836 0 0 0 3344.20103 0 0 0 0 0 4729.530154 0 0 0 0 724190.5308 640659.2676 602583.4562 593770.1597 656636.4568 696201.2622 677049.4512 Sucrose_[M-H]-_CZMRCDWAGMRECN-UGDNZRGBSA-N_D-(+)-Trehalose 1095686.034 1308700.485 330669.2699 408570.291 355274.7152 693807.4576 978448.5174 4826038.875 511270.5365 527815.1084 909727.7925 1024967.889 560782.5557 488764.8187 1299679.108 2302898.24 1929116.107 463060.2545 275852.5905 373163.3077 3175710.212 350068.5277 1128209.371 547995.958 1230195.808 7443479.187 485799.8944 593757.9971 310013.4064 1277346.38 681530.976 587776.4636 1188603.071 1098291.804 660290.2963 3704774.055 1261688.632 539546.6036 1555313.128 573781.6202 531038.1679 363493.5711 1311820.796 1024542.187 14809903.81 1125446.073 4870899.769 1469002.096 3046480.756 523625.4048 523561.3696 1064150.489 1158945.158 752813.2072 1029987.291 723801.9541 4307675.468 550681.3362 574417.0937 179567.752 9685511.781 2693630.985 1106704.778 1122555.075 305329.7014 531345.0859 407689.1375 369091.4109 493705.0557 316860.7541 399143.907 280919.761 334184.0619 305017.9535 230717.8909 300643.8563 402288.8876 160800.1641 3265034.502 4045418.047 3384059.544 2907344.283 3655183.002 4068035.058 3415574.367 Taurine_[M-H]-_XOAAWQZATWQOTB-UHFFFAOYSA-N 5691866.092 7042467.955 6015343.133 13425318.25 4791694.755 20776293.99 10897524.42 5018272.942 6698893.857 7181027.843 6286043.754 2738216.588 4175972.127 8843621.532 10499678.14 8440734.86 6779704.85 4848698.802 3291445.519 1388487.074 3286213.752 4650919.043 4215741.283 5372935.983 7725541.107 8730657.913 9911064.573 4147421.699 9903126.039 19015130.5 32340721.28 67869496.25 38369345.54 51566281.94 10555890.48 39747633.05 15877788.71 25111588.29 11922028.69 20025643.6 28247737.54 14366356.91 10086752.43 17044773.36 10919771.36 3797781.774 7252323.58 10840133.1 14900697.61 9911369.722 5326903.856 6013874.27 8879224.476 15097599.09 21282739.99 21545260.48 17052992.96 6974258.154 15396514.96 22020959.68 1796271.852 8044978.061 8529360.746 10464398.2 375580.8142 985833.8288 576296.4371 413996.7412 256259.5562 221387.5517 240279.1756 24011.30755 85442.16379 189339.8866 89351.72269 61047.30714 47722.33357 28823.50213 9472506.123 5460335.159 19796565.09 12548891.53 8398645.455 6235814.25 6570619.115 Taurocholic acid_[M-H]-_WBWWGRHZICKQGZ-HZAMXZRMSA-N_Taurocholic acid_[M-H]-_WBWWGRHZICKQGZ-HZAMXZRMSA-N 0 56411.54679 709760.319 55042.36618 7300.057119 41457.64177 23739.08628 2282688.187 214191.0251 46365.8579 17488.1491 12015.46693 1503825.643 110434.2946 565415.023 59545.73929 3937578.305 84865.89595 41130.93331 3526.777868 47469.03026 9717.895684 0 4327.453417 444107.6942 54331.95597 133107.4911 54457.86448 7298.883938 1759.000782 6323.816297 11549.78861 0 30928.39626 1271.375682 12378.02115 0 131963.2481 1599352.44 3421.861522 8041.000064 5420.730042 8923.932988 19331.51202 39163.03627 0 3680.541171 7472.349512 64840.90484 797776.3184 71850.86341 64709.28783 3338.420438 5117.883435 610750.8544 216095.3578 61372.80533 26142.80979 43631.68802 25712.42106 0 2497.914208 0 12035.62331 1651.030136 1766.812485 2449.231839 0 2173.910789 0 714.7192161 0 0 0 0 0 0 0 207282.6352 221035.2061 149338.4488 190502.461 168957.9744 139544.0566 208077.4752 Tetraazolo[1,5-a]pyridine-8-carboxylic acid 156065.2364 894508.3762 762690.306 761355.0616 541896.7118 439263.6805 473709.2007 462152.4187 411532.8848 510598.3876 339156.6752 183226.5323 274287.7409 707290.9404 666507.0649 483738.872 502697.281 357469.957 129757.2916 106448.0704 198171.2161 525527.4757 408572.1906 190120.6248 571360.8394 217630.0947 423157.6462 463124.3663 534170.346 952509.6346 870041.3722 1337395.636 1013213.131 946357.8585 479420.9972 953574.0442 960292.6167 1225539.82 725365.6261 1095090.119 877763.5141 1253842.379 378185.7439 415867.3215 501950.5168 330075.2615 226302.5901 304841.4935 341056.2856 643916.4483 243300.5799 360139.6021 263356.8456 451853.1878 447045.3624 465099.1462 611369.8829 736790.8788 788011.5148 611173.6537 79723.40405 200493.4402 281882.1042 188031.6567 0 0 1613.284952 0 1709.008181 0 0 0 7272.354188 1858.372015 0 0 1685.691447 6318.167753 765858.4499 432761.9301 406073.9799 456885.8879 422464.0281 424460.7019 494410.8587 Tetradecanedioic acid 50877.12351 120721.7128 259449.9503 113453.8051 136106.4281 103734.2407 78530.57708 81950.54204 68166.88505 60463.6336 35259.3154 75899.15211 54877.1644 109087.4563 92254.47105 98240.83132 145612.4195 66789.06537 40019.73935 21356.31772 60044.41734 126812.3605 89113.81947 36185.44819 93220.25673 49706.48156 88341.24889 91512.42944 75693.25646 70394.54483 26549.05391 64358.52494 71701.39697 69429.9693 76641.63776 70314.39948 41461.5869 68515.3371 35853.20634 43642.89916 43577.08268 28320.60032 33614.98104 26344.78915 54687.55799 119856.9852 40618.05912 46557.4009 60111.08574 61287.38729 34387.91323 102353.5085 46430.80409 65149.90759 18852.05238 52728.56528 117998.6325 42906.32779 96651.28425 63723.89418 31497.71259 48963.61417 50661.92452 55563.73909 434094.6834 384875.9348 325902.0683 347501.1723 302645.0503 288545.8912 275975.1521 19257.57015 14062.27348 9755.121866 24971.14109 26973.37722 2503.93158 12113.37425 152167.7626 130075.4167 98092.39534 91102.57978 106648.1856 92518.29867 80552.87294 Theophylline_[M-H]-_ZFXYFBGIUFBOJW-UHFFFAOYSA-N 25633.80373 46882.38451 51429.84195 44876.56239 58078.25257 27051.95471 23791.68725 40270.374 8120.524966 39885.07326 14606.42365 6762.279888 4932.995616 49743.8715 23784.86738 18978.74594 37896.27978 14819.53241 4097.069516 1971.71111 6173.094025 44466.19989 32322.98592 9055.922341 42545.44532 13721.63134 0 38635.34226 32033.34058 23157.40001 18150.42952 19220.15658 34537.80092 41645.0559 44184.62668 23863.72987 18612.88504 42783.72137 170830.5584 16846.61578 17770.7576 23262.59883 0 4409.431693 15144.76714 40698.30001 3562.260007 12557.66836 3043.396401 7240.502018 3154.72541 0 0 11233.80551 11914.4404 14535.59959 61784.60659 27069.0574 30008.57627 15609.28086 0 0 0 3043.503096 405970.0876 380201.4085 408015.0848 0 346146.6515 390452.3128 320880.3678 0 0 0 0 0 0 0 19616.05013 21874.10798 3157.010946 23119.36337 18980.69553 19251.28056 24104.96839 Threonic acid 623940.0746 2546000.049 2757745.853 3490978.911 2464124.311 1677948.325 1708215.685 1647691.806 1735091.941 3428114.67 1530250.922 697024.085 666923.9637 3505263.689 3019058.861 1555725.527 3062598.118 1277253.82 390197.6952 489966.6629 769466.0472 2074051.673 1426313.004 763864.2589 1536470.13 681970.4406 1224980.217 2475592.676 2199515.593 3242609.641 2878737.221 3598563.454 3775695.782 4253122.777 1995157.757 3114246.012 3846925.294 5085175.427 2569404.488 3407032.31 2741852.968 3361973.634 1186632.921 1415555.026 1969367.619 1268664.33 879343.6522 1202907.284 2706175.08 1616390.221 734234.2137 867985.13 842707.6884 2040524.489 1724835.647 1780809.068 3160954.936 2356939.592 2875213.761 1659408.056 646425.1359 609173.5592 820590.3843 712414.2463 1706810.584 1521360.239 1505064.275 798161.0352 1670818.817 1058883.351 2221414.44 92398.9569 222132.4783 175874.4105 200574.2054 175281.5921 186266.8197 171626.0305 2529103.941 2789372.02 2906078.835 2228017.213 3100362.958 3510982.126 3779838.255 Threonine_[M-H]-_AYFVYJQAPQTCCC-GBXIJSLDSA-N_w/o MS2:6-Azauridine 4302821.095 7001667.918 5777269.601 5939332.538 4502633.649 4315506.355 4912668.704 4832187.695 7607197.421 6500305.26 7040360.378 6818078.969 5578008.911 6972544.175 9410995.263 8220086.901 5172577.543 4102305.094 5068067.66 3082308.566 4186513.294 3798606.947 4188748.704 3009819.817 3721989.994 2662869.165 3207965.866 4901693.662 4724643.159 10132117.04 10490040.27 11687222.51 10487679 11509484.79 3324226.236 13351836.55 12835979.24 13946445.65 9808016.543 12571720.07 11988098.9 14259223.22 9293353.635 9130958.131 11395493.69 5329372.073 7610764.664 5354575.039 6521123.222 6481169.393 7137708.038 4857075.083 5894277.398 8523881.827 6301361.195 6480325.657 7881010.168 8554183.623 8010459.408 7316987.039 3285504.078 6996539.686 5929516.014 5108747.601 19282767.37 23048909.68 24709722.16 24382061.36 27218844.79 27991015.45 29360293.4 181293.2659 817850.0014 193762.7055 145387.6199 213355.0348 396115.8038 104463.4052 6380017.629 6993453.907 6848366.232 6477911.992 7206939 7285187.827 7350937.462 Thr-Thr 89577.45604 236209.9637 222210.5992 117095.7422 233875.3976 159758.7069 150379.0476 102563.2247 101643.472 155881.5825 175083.4958 316706.5412 274914.8166 146693.6728 186357.8063 149445.703 182440.224 109519.6506 204302.5917 83088.61581 118631.5108 99728.10032 155356.5487 63872.05487 89467.24129 44621.50679 78951.86177 168449.0858 268788.0119 529949.5658 386698.0535 440498.7854 690622.2067 547469.2719 108686.1196 488021.0645 474972.7287 488699.7032 355813.4666 519896.3152 395724.1475 459147.8694 631642.9127 427059.7203 824390.1754 378083.2146 784531.3141 189671.8732 434968.8383 259851.7996 667809.1968 364185.5811 382078.0516 370490.2892 335466.7654 210864.2103 169558.4931 407991.3748 228028.9645 391849.5498 211131.2651 332472.6621 299428.6313 289012.3639 0 0 0 0 0 2037.317854 0 0 11995.60939 0 0 0 0 0 304500.7909 258356.7751 228195.2271 224927.0744 273032.9495 259378.1097 267899.0465 Thymidine?5'-monophosphate_[M-H]-_GYOZYWVXFNDGLU-XLPZGREQSA-N 0 0 0 2800.070213 0 0 0 0 0 0 0 0 0 0 894.3880497 0 0 0 0 0 0 0 0 0 328.5730775 0 0 1296.202675 0 17805.41996 2809.894799 22534.7779 5550.09306 9890.263739 1258.803364 9301.299083 13644.0366 17878.6065 14705.84832 41609.18366 24352.72088 28947.59052 8909.373026 4617.381565 1425.287535 0 1019.983029 3689.540354 16847.30934 9210.446154 0 6636.038485 3321.969614 12523.18337 13763.58423 3210.761711 0 13781.4974 10507.69906 12839.40734 0 2427.669152 2916.008378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2832.949836 1962.122436 0 2391.65828 1908.433354 1244.851667 0 Thymidine_[M-H]-_IQFYYKKMVGJFEH-XLPZGREQSA-N_w/o MS2:1-Methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one 58467.08754 92800.8002 122504.0699 88621.54009 84926.99696 74146.38552 61984.45088 64724.769 60565.44205 94537.23146 118494.7828 60470.79452 78907.02733 109081.0121 129757.9107 121279.9291 75669.56961 55685.70731 64593.77798 62144.88751 82502.10285 52372.17892 66062.99943 56867.71959 106017.2678 26692.46104 98637.88815 60536.30888 99061.85376 339483.5806 194864.2371 293171.0618 263733.3817 340543.9767 52911.38708 256102.6713 321357.3022 65884.04525 441995.9182 531611.8556 436714.5442 456777.089 235942.8583 259595.2288 306282.2125 64964.68952 242491.7485 214657.0674 5509.811858 161965.1478 243918.1655 289255.8444 240022.9977 246733.498 157855.0384 207985.4525 79629.02751 300325.8983 316978.8456 199292.0461 92508.4623 208419.8924 265249.3373 126767.5557 29447.39587 16837.20799 37249.50538 46118.64231 41486.71146 48110.75205 2270.536571 0 33770.44291 17881.90516 3604.659858 18340.18679 3281.301411 6928.289215 194854.409 186760.4431 169880.8139 169821.8729 188126.3388 120077.1674 203960.884 Trichloroacetic acid_[M-H]-_YNJBWRMUSHSURL-UHFFFAOYSA-N 245788.4442 648380.7001 725229.4309 493238.5075 548675.1625 348180.743 359981.4408 423848.7594 370005.4878 385499.6326 284261.857 258864.2079 271739.2409 652909.3913 377996.4309 371674.3792 425017.0452 198335.6754 238679.4347 127516.4879 214653.4918 399430.5368 369174.4721 146709.6627 357659.1639 240689.2121 377327.2137 455404.4122 449577.5526 586533.9313 447220.537 488785.5525 580970.8133 665110.966 439214.7235 439711.0355 459077.8262 608628.2314 425010.5558 449888.0846 415370.6986 427926.2822 471050.5043 445566.1409 594585.5099 397112.0067 506016.0385 391893.8231 497441.272 435863.9681 394113.3297 453667.918 376988.1668 406027.0695 456986.6148 403004.3994 629517.9734 450468.1518 502116.3356 484242.3424 302477.9954 483807.2069 487955.7562 345074.7262 1204975.364 921654.1672 914369.6041 862151.6505 911070.671 914924.7517 911444.7879 157943.6507 322368.8858 162654.9425 130216.0027 115964.9357 160169.8805 136488.1502 408008.9093 454189.5857 384625.164 375610.027 407714.7513 445736.7519 379533.9177 Undecanedioic acid 881167.8498 694501.9367 1294700.282 532380.1024 783998.6561 567146.3806 570598.4087 688364.3186 2786327.831 555956.6832 774771.7186 940339.1581 826165.8215 736527.2121 1388835.191 1676988.208 1010425.071 528051.7538 453255.0722 441140.2024 465918.6645 663720.1265 583841.8554 414115.6909 471162.5228 524033.9519 616094.4555 619121.5775 525550.8453 594681.5086 372439.4422 323110.7877 520288.2862 827320.8267 468107.4823 401409.1323 410714.2111 446878.4259 388125.6518 475228.4028 290995.5736 270247.0836 543883.4044 673140.4434 781603.5267 1087463.125 508991.5011 478483.0622 497045.0428 390544.6161 507403.363 665963.1237 571736.3049 451618.3551 385937.6711 355275.0794 1208974.61 329887.638 417904.7306 365244.7908 462494.2564 709633.8242 702707.5423 455096.1482 536401.4683 376084.4581 406236.2556 474385.7863 414421.8557 345205.2724 285711.3272 548212.1415 408548.1384 239023.9151 337336.0031 327552.6831 221673.0128 156568.157 952440.9414 729249.6626 684961.0712 668868.9835 734258.5289 789410.7508 823598.1841 Uracil_[M-H]-_ISAKRJDGNUQOIC-UHFFFAOYSA-N 5548410.55 11293078.23 8863342.529 8355521.873 7897965.112 7583208.456 7545765.503 7775531.271 7410152.059 8759334.6 8527487.472 5231186.913 6466670.063 8849623.232 8638237.825 7482043.385 6557123.78 4735658.09 4258068.01 2665167.483 4192692.118 7005262.281 6381986.745 3994902.007 5426017.656 4765016.262 8386879.474 6091783.842 6862886.974 16328706.67 14801113.6 20006392.97 14347359.06 13164481.37 5325593.932 15566043.66 14554931.36 18027363.31 11778477.98 10510709.52 10061269.32 16826457.74 9614435.208 10575626.14 7877743.937 5978582.996 7954147.174 7616000.823 6180568.234 12024282.66 9554219.498 12378600.06 6025060.347 9025378.631 5992493.039 5833456.023 9078653.485 7418884.6 5927510.549 5570640.153 2482296.79 7446360.929 5675906.119 4873908.747 106820.7716 98571.10235 109105.978 169860.4747 87054.65044 91772.22333 77875.12034 49537.54241 95520.83027 53445.50118 52508.89436 43828.03069 54420.8927 53926.58969 9691158.79 8563582.843 7888108.084 7846369.293 8179601.376 7849150.884 9004452.875 Uridine 5'-monophosphate_[M-H]-_DJJCXFVJDGTHFX-XVFCMESISA-N 54241.3767 19193.91827 9425.781612 0 9503.205604 14829.67995 9622.411771 4592.467869 4004.826545 14747.29353 0 17985.84662 10568.63761 1765.711427 0 2167.144303 11919.04436 4960.017825 7691.431116 12658.4867 7807.092149 8959.901897 7088.921757 15974.47337 14843.87396 7242.310662 13973.47662 17151.6939 15464.39821 155013.4316 93367.39972 91407.22904 125089.1338 156022.4862 4282.4459 49815.52485 97147.28198 79141.41936 139529.5348 181628.2202 89900.72449 104380.8236 149873.6292 285612.441 256095.6643 13147.89781 132590.1132 169402.1762 175780.6283 161591.7945 234949.6983 349327.0267 214454.0312 143763.0629 121669.5884 153359.9602 20568.43669 209571.1093 80527.20527 180263.7579 135033.618 454933.6789 459608.479 200325.0429 0 0 0 0 0 0 0 0 6500.714284 5575.116045 1912.917394 4242.885544 8361.730211 14788.81371 74161.12607 87332.49209 77380.12628 78158.60101 90206.15463 97798.49273 83432.45301 Uridine diphosphate galactose_[M-H]-_HSCJRCZFDFQWRP-ABVWGUQPSA-N_Uridine diphosphate galactose_[M-H]-_HSCJRCZFDFQWRP-ABVWGUQPSA-N 49180.31297 209691.7055 208634.1573 244936.7238 76758.81179 143510.0104 122203.6488 173354.552 242902.6412 214265.3196 174010.345 4239.654395 29477.38221 310307.6728 335409.3851 259849.3273 296308.0577 117794.7777 105567.6151 79708.82926 66229.92632 183299.5112 120209.913 71693.92434 182028.618 79675.16796 62817.12221 121800.5388 162578.603 458348.2369 120591.491 597887.4438 294238.3071 330288.1917 106609.3298 266380.0215 321170.2203 513975.9512 77591.49016 674435.5138 433132.9193 560477.0602 239150.0208 182926.5707 207817.5519 75173.3249 159538.2492 146638.0809 247053.8021 181718.8371 113608.7871 128231.6848 78571.32622 224177.0909 238390.7014 215634.89 130595.9664 333188.8323 524069.6912 299369.2037 76261.03439 71767.9693 124988.4284 65826.71465 0 0 2234.332823 2346.69556 0 0 0 0 0 0 0 1025.829235 0 0 178427.7399 168614.6771 169442.266 162483.8733 187256.1529 196241.1496 208774.9389 Uridine diphosphate glucuronic acid_[M-H]-_HDYANYHVCAPMJV-LXQIFKJMSA-N 4609.668614 1532.550909 4721.95904 24651.69296 1617.101261 7397.215566 0 3985.433821 1665.597953 7411.880156 2987.988415 0 0 12336.35125 12233.31803 1460.996159 11267.85647 1552.771925 0 13301.19356 0 1371.65725 1785.946661 8395.487009 1993.979098 0 0 5121.475497 1328.417158 34690.87537 16957.72546 22540.13992 25073.20416 29783.0963 0 26182.30152 20084.83139 27272.02653 17300.25021 44177.72598 29181.51177 32278.63376 0 5025.455238 31514.79842 0 0 2772.03561 12998.0985 13443.91142 1525.799585 1941.225884 2625.551422 16894.00553 31086.34947 15777.69473 7361.961262 20700.30027 32540.60672 16391.07147 0 0 4351.362702 2913.565268 0 0 0 0 0 0 1154.546426 0 0 0 0 1133.122599 796.5538505 0 2022.65465 1262.027253 9208.615755 4085.985146 3285.605173 11571.88556 7205.530033 Uridine_[M-H]-_DRTQHJPVMGBUCF-XVFCMESISA-N_w/o MS2:N-(5-Chloropyridin-2-yl)-5-propylthiophene-3-carboxamide 11130986.82 10201244.53 9834907.948 4489315.094 11252471.46 14255277.35 9721474.558 6451113.462 7079513.647 5851389.26 5447665.759 12047203.95 28678532.77 2410421.645 7930274.603 17593052.97 5247902.301 5468323.451 17504285.45 5489692.815 17389795.91 10531695.46 1904595.763 6215005.501 6515026.739 13150891.68 10675647.96 1379186.542 11411169.69 8646537.341 7966175.994 12779219.99 8814635.771 13514022.47 8392201.581 8968259.451 1021374.272 14790739.22 4298906.326 6795741.436 11698248.05 3761331.886 21836597.97 19283025.04 13651218.48 11732298.79 18541663.18 12677981.86 11136721.47 4994894.408 17585603.12 33835795.31 11425837.17 8726060.238 12630341.7 16006195.19 9175490.759 2254968.653 7740660.275 12765705.88 3724772.106 30722191.05 26963626.68 9362483.17 7980141.092 6826670.292 7115914.075 1545948.044 2754883.771 853788.4114 1936127.232 54780.00348 186736.8568 61120.73735 36890.99531 28642.09433 32239.16171 7723.152424 16853523.2 14330039 9721828.848 9810374.005 8209067.251 6668687.239 1550096.976 Uridine-5-diphosphoacetylgalactosamine_[M-H]-_LFTYTUAZOPRMMI-NESSUJCYSA-N 91864.88716 520038.3922 501834.7794 535498.7819 404387.1748 314410.3642 253151.5406 281851.0144 460110.7253 541728.4642 364246.3089 80539.73711 289049.7464 663913.9407 816039.3484 596638.3648 762569.5646 250207.6521 189748.1502 95777.51451 122534.5794 505469.7141 300600.9312 153298.5128 456519.7806 192032.1464 168146.5554 345497.8778 542225.8738 1500608.566 1005143.061 1855506.963 1251860.957 1339937.381 309065.2993 1127333.656 1328001.521 2047032.473 1050029.646 1770160.9 1790685.934 1457345.724 919171.7159 694644.249 855145.4646 212033.2502 467213.6721 417681.5628 999370.1735 645085.4378 393533.2446 532543.4072 362502.6684 830835.6116 939836.4345 954178.4864 341799.5515 1205976.223 1887743.101 1365050.625 185592.3844 334386.1374 605601.7453 268680.7913 0 0 1789.111419 0 0 0 1258.077182 0 0 0 0 0 0 1014.658519 609247.0137 596410.9836 630396.9984 505527.581 633681.1033 715244.0323 654116.8918 Val-Leu_w/o MS2:Propanedinitrile, 2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]- 17984.01625 2676.551737 4521.162428 82653.83528 5674.4448 32939.51389 33066.39768 14688.90021 23995.36173 96290.56978 50540.14066 4116.38691 2842.743236 63441.02346 41967.67629 44500.5226 101282.2277 15151.94664 7383.522518 33975.26883 26888.86686 113888.0473 30111.36341 81734.81518 66336.2168 46042.66704 33708.82643 56845.51492 3273.070108 324078.6373 587292.8609 568805.6409 692127.0725 800644.1314 57439.77896 782945.1791 681122.8733 162323.6023 531441.6638 615638.9017 614255.2622 704418.0198 126806.6787 275058.426 328086.6961 0 97102.69159 152189.7438 69197.64521 334455.4561 51040.45709 8876.624611 208773.0135 394692.7262 307716.3175 247028.4484 85314.04753 314111.075 278003.6085 507712.8639 174038.738 15139.21457 27707.90384 209274.9069 32779.09565 49824.31014 31075.01454 19544.07351 28413.31335 43165.23956 26353.93233 0 12328.32311 0 0 0 0 0 53564.58177 209896.5783 152169.8846 159026.4288 180034.1706 164073.7567 178257.6111 Xanthosine_[M-H]-_UBORTCNDUKBEOP-UUOKFMHZSA-N 222029.8336 6012.841003 3010.65372 155037.5363 0 118262.795 97930.52892 114098.7627 119172.1476 221146.4303 201764.9698 0 0 186257.8528 147411.4822 2220.917078 209319.0197 71346.2116 3022.531345 56239.89151 0 0 150955.0604 57303.87563 128629.8577 61914.32128 192403.2195 202923.3919 2003.156348 260003.642 239068.8312 273008.0835 309485.6232 246496.9449 174008.7421 299785.4616 245527.9449 41983.90873 254479.2386 227052.4447 204463.0511 206852.0623 47020.73501 123341.1063 183083.2569 2922.676509 41575.06127 173453.9465 11109.55439 176004.7227 43989.20048 30952.79397 160849.5713 241924.5662 126343.3947 132789.897 158150.607 208660.4985 178366.4679 173167.5046 48470.77245 16233.63255 23707.29049 154270.0061 0 12068.59694 11562.3896 3945.262018 4629.382314 6244.413821 17101.85281 0 0 0 2644.269162 1490.767145 2136.09886 0 11349.06591 12448.08417 165240.0345 171986.4273 178658.8661 179737.7704 197366.6815 Xanthosine_w/o MS2:[(7-Oxo-7H-benzo[de]anthracen-3-yl)sulfanyl]acetic acid 124243.5128 99799.25945 71085.88708 301092.2162 193131.741 197598.8132 253491.2181 221596.7392 245669.3985 389197.926 449387.145 97893.05967 23251.64589 358668.1889 306702.6872 284437.6897 217004.7938 100586.018 95196.12238 41676.60009 99676.75058 205399.7026 231778.6063 105196.2894 156395.5832 83588.84341 165644.5124 219911.976 123115.3308 670567.2778 1065677.968 1152539.142 962597.3531 786955.6249 185268.0389 1185234.918 1035979.603 918452.6309 861129.2198 601152.22 837528.2465 937248.5164 523005.7427 344852.4403 321094.5736 27882.12065 318134.8573 208142.3499 232014.0103 378502.6412 135398.8927 81269.05239 139626.9124 425036.0363 211443.8823 209861.525 300970.8533 346358.6567 249605.7733 284228.6434 52137.37626 38800.5594 173465.6116 127293.6454 2973.830211 5314.302574 4281.528705 3623.95016 7497.373054 3296.678818 2041.340898 1917.747054 4704.060179 0 1507.921522 3666.292751 2503.93158 0 453020.3752 449066.2087 383007.0735 378339.9853 384901.3166 399959.3948 417875.2812 Xylose_Gly-Val_[M-H]-_STKYPAFSDFAEPH-UHFFFAOYSA-N 128812.9365 365715.6431 656702.0813 547936.5831 285111.9744 238149.0498 213841.675 218728.9288 511478.8413 320378.7222 281884.0916 149731.3949 184585.364 358705.78 499171.76 383927.4699 282756.102 275442.2283 192714.1269 119440.0753 174162.6172 256341.0385 164059.2549 127837.1288 219081.9513 121972.3586 94896.78086 191877.0382 322739.0655 456216.7279 645787.1263 520345.5018 443161.3438 579789.8274 190133.526 599547.5123 620534.2203 974115.0872 581724.9471 525312.4026 473558.3273 600351.1121 494893.1037 377402.1853 500591.9037 163105.9631 348927.8992 178632.5342 406816.9764 218959.5035 225922.6367 323355.2179 215635.2003 355525.5805 281200.1088 300894.8362 430178.2294 380306.0454 432388.5205 314431.0542 218824.8859 269873.0776 273628.4932 163436.4332 1739409.647 1374452.356 1220574.995 953412.211 1357959.005 1306736.265 1480534.787 9627.043779 44419.84138 20018.23425 7531.743613 10769.46236 7008.005709 5295.930085 499643.7982 355584.427 350405.0867 305433.986 334536.9761 339621.7982 355760.3343 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1-(3-Pyridyl)-1-butanone-4-carboxylic acid 1,4-Butynediol 11,15-Dioxo-9S-hydroxy-5Z-prostenoic acid_w/o MS2:3-[3-(2-Piperidinoethoxy)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole 11-Hydroxyundecanoic acid 12R-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid_Unknown 15(R),19(R)-Hydroxyprostaglandin E1 1-Methylxanthine 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 1-Palmitoyl-2-oleoyl-phosphatidylglycerol 1-Phenyl-1H-indole-2-carboxylic acid 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-myo-inositol) 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine 2,3-Dihydroxypropyl dihydrogen phosphate 2-Amino-3-methoxybenzoic acid 2-Aminoethyl dihydrogen phosphate 2-Cyanoamino-4,6-dihydroxypyrimidine 2-Dec-9-enylpentanedioic acid 2'-Deoxycytidine_[M-H]-_CKTSBUTUHBMZGZ-SHYZEUOFSA-N_w/o MS2:Vulpinic acid 2-Deoxycytidine-5-monophosphoric acid_[M-H]-_NCMVOABPESMRCP-SHYZEUOFSA-N 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoserine 2-Furoic acid_[M-H]-_SMNDYUVBFMFKNZ-UHFFFAOYSA-N 2-Hydroxyquinoline_[M-H]-_LISFMEBWQUVKPJ-UHFFFAOYSA-N 2-Keto-D-gluconic acid 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine 2-Pyrimidinylacetic acid 3-(Aminocarbonyl)benzoic acid 3,5-Dihydroxyphenylglycine_[M-H]-_IFXDBKRFNXPGNO-UHFFFAOYSA-N_4-Chloro-3-[(diethylamino)sulfonyl]benzoic acid 3-Hydroxy-3-methylglutaric acid 3-Hydroxybutyric acid_[M-H]-_WHBMMWSBFZVSSR-UHFFFAOYSA-N 4,5-Dimethyl-1,3-oxazole-2-thiol 4-Hydrazinobenzenesulfonic acid 4-Hydroxy-3-methoxymandelic acid_[M-H]-_CGQCWMIAEPEHNQ-UHFFFAOYSA-N 4-Hydroxy-6-methyl-2-pyrone_[M-H]-_NSYSSMYQPLSPOD-UHFFFAOYSA-N 4-Hydroxyhippuric acid_[M-H]-_ZMHLUFWWWPBTIU-UHFFFAOYSA-N 4-Ketopimelic acid 4-Nitrocatechol_[M-H]-_XJNPNXSISMKQEX-UHFFFAOYSA-N 4-Nitrophenol_[M-H]-_BTJIUGUIPKRLHP-UHFFFAOYSA-N_3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one 4-Pyridoxic acid 5-Aminoisophthalic acid 8-Oxononanoic acid Abscisic acid_[M-H]-_JLIDBLDQVAYHNE-LXGGSRJLSA-N Acetyl-.beta.-alanine Acetyl-L-threonine Adenosine 5'-diphosphoribose Adenosine 5'-monophosphate_[M-H]-_UDMBCSSLTHHNCD-KQYNXXCUSA-N Ala-Ala_[M-H]-_DEFJQIDDEAULHB-QWWZWVQMSA-N Ala-Ser Ala-Thr Allantoin_[M-H]-_POJWUDADGALRAB-UHFFFAOYSA-N_w/o MS2:4-Amino-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione Arginine_[M-H]-_ODKSFYDXXFIFQN-BYPYZUCNSA-N Aspartic acid_[M-H]-_CKLJMWTZIZZHCS-REOHCLBHSA-N Asp-Glu_[M-H]-_CKAJHWFHHFSCDT-UHFFFAOYSA-N Cellobiose B_[M-H]-_GUBGYTABKSRVRQ-QRZGKKJRSA-N_Maltose Cholesterol 3-sulfate Citraconic acid Creatine Cytarabine_[M-H]-_UHDGCWIWMRVCDJ-CCXZUQQUSA-N Cytidine 2',3'-cyclic monophosphoric acid Cytidine 5'-diphosphate ethanolamine_w/o MS2:Cytidine 5'-diphosphate ethanolamine Cytidine-5'-monophosphate_[M-H]-_IERHLVCPSMICTF-XVFCMESISA-N D-2-Phosphoglyceric acid Dehydroascorbic acid?_[M-H]-_SBJKKFFYIZUCET-JLAZNSOCSA-N Dihydroxyacetone phosphate_[M-H]-_GNGACRATGGDKBX-UHFFFAOYSA-N_Dihydroxyacetone phosphate_[M-H]-_GNGACRATGGDKBX-UHFFFAOYSA-N Dodecanedioic acid D-Psicose D-Ribose Ergothioneine_[M-H]-_SSISHJJTAXXQAX-ZETCQYMHSA-N_w/o MS2:5-[(4-Fluorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol Ethyl-beta-glucuronide_[M-H]-_IWJBVMJWSPZNJH-UQGZVRACSA-N Ethylenediaminetetraacetic acid Ferulic acid_[M-H]-_KSEBMYQBYZTDHS-HWKANZROSA-N Fructose-1-phosphate_[M-H]-_ZKLLSNQJRLJIGT-UYFOZJQFSA-N_w/o MS2:N-(4-Amino-2-chlorophenyl)-5-chloro-2-hydroxybenzamide Gallic acid gamma-Glutamylleucine_[M-H]-_MYFMARDICOWMQP-YUMQZZPRSA-N_gamma-Glutamylleucine_[M-H]-_MYFMARDICOWMQP-YUMQZZPRSA-N gamma-Glutamyltyrosine_[M-H]-_VVLXCWVSSLFQDS-QWRGUYRKSA-N Glucose-1-phosphate_[M-H]-_HXXFSFRBOHSIMQ-VFUOTHLCSA-N Glucose-6-phosphate_[M-H]-_NBSCHQHZLSJFNQ-GASJEMHNSA-N Glu-Gln_[M-H]-_MGHKSHCBDXNTHX-UHFFFAOYSA-N Glutamine_[M-H]-_ZDXPYRJPNDTMRX-VKHMYHEASA-N_4-Amino-2-nitrobenzoic acid Glutathione (oxidized)_[M-H]-_YPZRWBKMTBYPTK-BJDJZHNGSA-N Glutathione (reduced)_[M-H]-_RWSXRVCMGQZWBV-WDSKDSINSA-N Glutathionesulfonic acid Glu-Thr_[M-H]-_JSIQVRIXMINMTA-ZDLURKLDSA-N Gly-Asp Glyceric acid Glyceric acid_w/o MS2:D-(+)-Ribonic acid .gamma.-lactone Glycolic acid Gly-Leu_[M-H]-_DKEXFJVMVGETOO-LURJTMIESA-N Gly-Thr Gly-Tyr_[M-H]-_XBGGUPMXALFZOT-VIFPVBQESA-N Gly-Tyr-Ala_[M-H]-_UIQGJYUEQDOODF-KWQFWETISA-N Gly-Val_[M-H]-_STKYPAFSDFAEPH-UHFFFAOYSA-N Guanidinopropionic acid Guanosine-5'-monophosphate_[M-H]-_RQFCJASXJCIDSX-UUOKFMHZSA-N_Unknown Hexadecanedioic acid Hypoxanthine_[M-H]-_FDGQSTZJBFJUBT-UHFFFAOYSA-N Ile-Leu_w/o MS2:Ile-Ile Indole-3-carboxaldehyde_[M-H]-_OLNJUISKUQQNIM-UHFFFAOYSA-N Indole-3-carboxylic acid_[M-H]-_KMAKOBLIOCQGJP-UHFFFAOYSA-N Indoxyl sulfate_[M-H]-_BXFFHSIDQOFMLE-UHFFFAOYSA-N Inosine_[M-H]-_UGQMRVRMYYASKQ-KQYNXXCUSA-N Inosine-5-monophosphate_[M-H]-_GRSZFWQUAKGDAV-KQYNXXCUSA-N L-.gamma.-Glutamyl-L-glutamic acid L-Cysteine-glutathione disulfide_L-Cysteine-glutathione disulfide L-Cysteinesulfinic acid L-Cysteinesulfinic acid_L-Cysteinesulfinic acid Leucine_[M-H]-_ROHFNLRQFUQHCH-YFKPBYRVSA-N Leu-Leu L-Gulono-1,4-lactone Linoleic acid_[M-H]-_OYHQOLUKZRVURQ-HZJYTTRNSA-N Methioninesulfoxide_[M-H]-_QEFRNWWLZKMPFJ-YGVKFDHGSA-N Methylsuccinic acid_[M-H]-_WXUAQHNMJWJLTG-UHFFFAOYSA-N Mevalonic acid N,N-Dimethylarginine_[M-H]-_NWGZOALPWZDXNG-UHFFFAOYSA-N N-Acetylcysteine_[M-H]-_PWKSKIMOESPYIA-BYPYZUCNSA-N N-Acetyl-D-galactosamine 4-sulfate N-Acetyl-D-galactosamine-6-phosphate N-Acetyl-D-lactosamine N-Acetyl-DL-valine N-Acetylhistidine_[M-H]-_KBOJOGQFRVVWBH-ZETCQYMHSA-N N-Acetyl-L-alanine N-Acetyl-L-carnosine N-Acetyl-L-methionine_w/o MS2:4-(Difluoromethoxy)-1H-indole-2-carboxylic acid N-Acetylmannosamine_[M-H]-_OVRNDRQMDRJTHS-ZTVVOAFPSA-N N-Acetylneuraminic acid_[M-H]-_SQVRNKJHWKZAKO-LUWBGTNYSA-N N-epsilon-Acetyllysine_[M-H]-_DTERQYGMUDWYAZ-ZETCQYMHSA-N N-Formylmethionine_[M-H]-_PYUSHNKNPOHWEZ-YFKPBYRVSA-N N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine_[M-H]-_JYWNYMJKURVPFH-UHFFFAOYSA-N N-Glycolylneuraminic acid N-L-.gamma.-Glutamyl-L-leucine N-Methylglutamic acid_[M-H]-_XLBVNMSMFQMKEY-UHFFFAOYSA-N_5,6-Difluoro-1H-indole-2-carboxylic acid N-Methylvaline_[M-H]-_AKCRVYNORCOYQT-UHFFFAOYSA-N N-Phenyl-1H-pyrazole-3-carboxamide Octadecanedioic acid_[M-H]-_BNJOQKFENDDGSC-UHFFFAOYSA-N Ornithine_[M-H]-_AHLPHDHHMVZTML-BYPYZUCNSA-N Orotic acid_[M-H]-_PXQPEWDEAKTCGB-UHFFFAOYSA-N Oxypurinol Palmitic acid_[M-H]-_IPCSVZSSVZVIGE-UHFFFAOYSA-N Pantothenic acid Phenaceturic acid Phenylalanine_[M-H]-_COLNVLDHVKWLRT-QMMMGPOBSA-N Phosphoenolpyruvic acid_[M-H]-_DTBNBXWJWCWCIK-UHFFFAOYSA-N_Citric acid_[M-H]-_KRKNYBCHXYNGOX-UHFFFAOYSA-N Propionic acid Propionic acid_[M-H]-_XBDQKXXYIPTUBI-UHFFFAOYSA-N Prostaglandin E1_[M-H]-_GMVPRGQOIOIIMI-DWKJAMRDSA-N Pyridine-3,4-dicarboxylic acid Pyroglutamic acid_[M-H]-_ODHCTXKNWHHXJC-VKHMYHEASA-N Pyruvic acid_[M-H]-_LCTONWCANYUPML-UHFFFAOYSA-N Ribose-5-phosphate_[M-H]-_KTVPXOYAKDPRHY-AIHAYLRMSA-N Ribulose 5-phosphate S-Adenosyl-homocysteine_[M-H]-_ZJUKTBDSGOFHSH-WFMPWKQPSA-N_w/o MS2:(5-Benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate Sarcosine_w/o MS2:Taurine S-Carboxymethyl-L-cysteine Ser-Ala_w/o MS2:5-[2-(Trifluoromethyl)phenyl]-2-furoic acid Ser-Glu Serine_[M-H]-_MTCFGRXMJLQNBG-REOHCLBHSA-N Ser-Ser Ser-Thr S-Lactoylglutathione_S-Lactoylglutathione Sucrose_[M-H]-_CZMRCDWAGMRECN-UGDNZRGBSA-N_D-(+)-Trehalose Taurine_[M-H]-_XOAAWQZATWQOTB-UHFFFAOYSA-N Taurocholic acid_[M-H]-_WBWWGRHZICKQGZ-HZAMXZRMSA-N_Taurocholic acid_[M-H]-_WBWWGRHZICKQGZ-HZAMXZRMSA-N Tetraazolo[1,5-a]pyridine-8-carboxylic acid Tetradecanedioic acid Theophylline_[M-H]-_ZFXYFBGIUFBOJW-UHFFFAOYSA-N Threonic acid Threonine_[M-H]-_AYFVYJQAPQTCCC-GBXIJSLDSA-N_w/o MS2:6-Azauridine Thr-Thr Thymidine?5'-monophosphate_[M-H]-_GYOZYWVXFNDGLU-XLPZGREQSA-N Thymidine_[M-H]-_IQFYYKKMVGJFEH-XLPZGREQSA-N_w/o MS2:1-Methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one Trichloroacetic acid_[M-H]-_YNJBWRMUSHSURL-UHFFFAOYSA-N Undecanedioic acid Uracil_[M-H]-_ISAKRJDGNUQOIC-UHFFFAOYSA-N Uridine 5'-monophosphate_[M-H]-_DJJCXFVJDGTHFX-XVFCMESISA-N Uridine diphosphate galactose_[M-H]-_HSCJRCZFDFQWRP-ABVWGUQPSA-N_Uridine diphosphate galactose_[M-H]-_HSCJRCZFDFQWRP-ABVWGUQPSA-N Uridine diphosphate glucuronic acid_[M-H]-_HDYANYHVCAPMJV-LXQIFKJMSA-N Uridine_[M-H]-_DRTQHJPVMGBUCF-XVFCMESISA-N_w/o MS2:N-(5-Chloropyridin-2-yl)-5-propylthiophene-3-carboxamide Uridine-5-diphosphoacetylgalactosamine_[M-H]-_LFTYTUAZOPRMMI-NESSUJCYSA-N Val-Leu_w/o MS2:Propanedinitrile, 2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]- Xanthosine_[M-H]-_UBORTCNDUKBEOP-UUOKFMHZSA-N Xanthosine_w/o MS2:[(7-Oxo-7H-benzo[de]anthracen-3-yl)sulfanyl]acetic acid Xylose_Gly-Val_[M-H]-_STKYPAFSDFAEPH-UHFFFAOYSA-N METABOLITES_END #END