#METABOLOMICS WORKBENCH sbhattacharya_20221219_154410 DATATRACK_ID:3659 STUDY_ID:ST002444 ANALYSIS_ID:AN003982 VERSION 1 CREATED_ON 07-06-2023 #PROJECT PR:PROJECT_TITLE Regenerative Metabolomic Profiles of the Zebrafish Visual System PR:PROJECT_SUMMARY Zebrafish (Danio Rerio) have the capacity for successful adult optic nerve PR:PROJECT_SUMMARY regeneration. In contrast, mammals lack this intrinsic ability and undergo PR:PROJECT_SUMMARY irreversible neurodegeneration seen in glaucoma and other optic neuropathies. PR:PROJECT_SUMMARY Optic nerve regeneration is often studied using optic nerve crush, a mechanical PR:PROJECT_SUMMARY neurodegenerative model. Currently, untargeted metabolomic studies within PR:PROJECT_SUMMARY successful regenerative models are deficient. Evaluation of tissue metabolomic PR:PROJECT_SUMMARY changes in active zebrafish optic nerve regeneration can elucidate prioritized PR:PROJECT_SUMMARY metabolite pathways to be targeted in mammalian systems for therapeutic PR:PROJECT_SUMMARY development. Female and male (6 month to 1 year old) right Zebrafish PR:PROJECT_SUMMARY (Tg(gap43:GFP)) optic nerves were crushed and collected three days after. The PR:PROJECT_SUMMARY associated retinas and tecta were also collected under the same conditions for PR:PROJECT_SUMMARY metabolic analysis. Contralateral, uninjured optic nerves, retinas and tecta PR:PROJECT_SUMMARY were collected as controls. The three tissue types (optic nerve, retina, and PR:PROJECT_SUMMARY tectum) were dissected from euthanized fish and frozen on dry ice. Optic nerve PR:PROJECT_SUMMARY samples were pooled for each category (female crush, female control, male crush, PR:PROJECT_SUMMARY male control) and pooled at n = 31 to obtain sufficient metabolite PR:PROJECT_SUMMARY concentrations for analysis. Retina and tectum samples were pooled using the PR:PROJECT_SUMMARY same categories (female crush, female control, male crush, male control) at n = PR:PROJECT_SUMMARY 10-12. Regeneration was verified by microscope visualization of GFP PR:PROJECT_SUMMARY fluorescence. Metabolites were extracted using a Precellys Homogenizer and a PR:PROJECT_SUMMARY serial extraction method: (1) 1:1 Methanol/Water and (2) 8:1:1 PR:PROJECT_SUMMARY Acetonitrile/Methanol/Acetone. Metabolites were analyzed by untargeted liquid PR:PROJECT_SUMMARY chromatography-mass spectrometry (LC MS-MS) profiling using a Q-Exactive PR:PROJECT_SUMMARY Orbitrap instrument coupled with Vanquish Horizon Binary UHPLC LC-MS system. PR:PROJECT_SUMMARY Metabolites were identified and quantified using Compound Discoverer 3.3 and PR:PROJECT_SUMMARY isotopic internal metabolite standards. PR:INSTITUTE University of Miami PR:DEPARTMENT McKnight - Ophthalmology PR:LABORATORY Bhattacharya Lab PR:LAST_NAME Bhattacharya PR:FIRST_NAME Sanjoy PR:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136 PR:EMAIL sbhattacharya@med.miami.edu PR:PHONE 3054824103 PR:DOI http://dx.doi.org/10.21228/M83X51 #STUDY ST:STUDY_TITLE Zebrafish Optic Nerve Regeneration Metabolomics - 3 Days Post Crush ST:STUDY_SUMMARY Zebrafish (Danio Rerio) have the capacity for successful adult optic nerve ST:STUDY_SUMMARY regeneration. In contrast, mammals lack this intrinsic ability and undergo ST:STUDY_SUMMARY irreversible neurodegeneration seen in glaucoma and other optic neuropathies. ST:STUDY_SUMMARY Optic nerve regeneration is often studied using optic nerve crush, a mechanical ST:STUDY_SUMMARY neurodegenerative model. Untargeted metabolomic studies within successful ST:STUDY_SUMMARY regenerative models are deficient. Evaluation of tissue metabolomic changes in ST:STUDY_SUMMARY active zebrafish optic nerve regeneration can elucidate prioritized metabolite ST:STUDY_SUMMARY pathways that can be targeted in mammalian systems for therapeutic development. ST:STUDY_SUMMARY Female and male (6 month to 1 year old) right Zebrafish (Tg(gap43:GFP)) optic ST:STUDY_SUMMARY nerves were crushed and collected three days after. Contralateral, uninjured ST:STUDY_SUMMARY optic nerves were collected as controls. The tissue was dissected from ST:STUDY_SUMMARY euthanized fish and frozen on dry ice. Samples were pooled for each category ST:STUDY_SUMMARY (female crush, female control, male crush, male control) and pooled at n = 31 to ST:STUDY_SUMMARY obtain sufficient metabolite concentrations for analysis. Optic nerve ST:STUDY_SUMMARY regeneration was verified by microscope visualization of GFP fluorescence. ST:STUDY_SUMMARY Metabolites were extracted using a Precellys Homogenizer and a serial extraction ST:STUDY_SUMMARY method: (1) 1:1 Methanol/Water and (2) 8:1:1 Acetonitrile/Methanol/Acetone. ST:STUDY_SUMMARY Metabolites were analyzed by untargeted liquid chromatography-mass spectrometry ST:STUDY_SUMMARY (LC MS-MS) profiling using a Q-Exactive Orbitrap instrument coupled with ST:STUDY_SUMMARY Vanquish Horizon Binary UHPLC LC-MS system. Metabolites were identified and ST:STUDY_SUMMARY quantified using Compound Discoverer 3.3 and isotopic internal metabolites ST:STUDY_SUMMARY standards. ST:INSTITUTE University of Miami ST:DEPARTMENT McKnight - Ophthalmology ST:LABORATORY Bhattacharya Lab ST:LAST_NAME Bhattacharya ST:FIRST_NAME Sanjoy ST:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136 ST:EMAIL sbhattacharya@med.miami.edu ST:PHONE 3054824103 ST:SUBMIT_DATE 2022-12-19 #SUBJECT SU:SUBJECT_TYPE Fish SU:SUBJECT_SPECIES Danio rerio SU:TAXONOMY_ID 7955 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_1_1_NEG Gender:Female | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_1_NEG.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_1_1_POS Gender:Female | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_1_POS.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_1_2_NEG Gender:Female | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_2_NEG.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_1_2_POS Gender:Female | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_2_POS.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_1_3_NEG Gender:Female | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_3_NEG.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_1_3_POS Gender:Female | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_1_3_POS.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_1_1_NEG Gender:Female | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_1_NEG.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_1_1_POS Gender:Female | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_1_POS.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_1_2_NEG Gender:Female | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_2_NEG.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_1_2_POS Gender:Female | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_2_POS.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_1_3_NEG Gender:Female | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_3_NEG.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_1_3_POS Gender:Female | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_1_3_POS.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_2_1_NEG Gender:Male | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_1_NEG.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_2_1_POS Gender:Male | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_1_POS.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_2_2_NEG Gender:Male | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_2_NEG.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_2_2_POS Gender:Male | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_2_POS.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_2_3_NEG Gender:Male | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_3_NEG.mzML SUBJECT_SAMPLE_FACTORS - Right_Optic_Nerve_2_3_POS Gender:Male | Treatment:Injured Sample Type=Sample; RAW_FILE_NAME=Right_Optic_Nerve_2_3_POS.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_2_1_NEG Gender:Male | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_1_NEG.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_2_1_POS Gender:Male | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_1_POS.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_2_2_NEG Gender:Male | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_2_NEG.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_2_2_POS Gender:Male | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_2_POS.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_2_3_NEG Gender:Male | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_3_NEG.mzML SUBJECT_SAMPLE_FACTORS - Left_Optic_Nerve_2_3_POS_20221118115945 Gender:Male | Treatment:Uninjured Sample Type=Sample; RAW_FILE_NAME=Left_Optic_Nerve_2_3_POS_20221118115945.mzML SUBJECT_SAMPLE_FACTORS - Extraction_Blank_1_NEG Gender:N/A | Treatment:N/A Sample Type=Blank; RAW_FILE_NAME=Extraction_Blank_1_NEG.mzML SUBJECT_SAMPLE_FACTORS - Extraction_Blank_1_POS Gender:N/A | Treatment:N/A Sample Type=Blank; RAW_FILE_NAME=Extraction_Blank_1_POS.mzML SUBJECT_SAMPLE_FACTORS - Pooled_QC1_ON_NEG Gender:N/A | Treatment:N/A Sample Type=QC; RAW_FILE_NAME=Pooled_QC1_ON_NEG.mzML SUBJECT_SAMPLE_FACTORS - Pooled_QC1_ON_POS Gender:N/A | Treatment:N/A Sample Type=QC; RAW_FILE_NAME=Pooled_QC1_ON_POS.mzML SUBJECT_SAMPLE_FACTORS - Pooled_QC2_ON_NEG Gender:N/A | Treatment:N/A Sample Type=QC; RAW_FILE_NAME=Pooled_QC2_ON_NEG.mzML SUBJECT_SAMPLE_FACTORS - Pooled_QC2_ON_POS Gender:N/A | Treatment:N/A Sample Type=QC; RAW_FILE_NAME=Pooled_QC2_ON_POS.mzML SUBJECT_SAMPLE_FACTORS - Pooled_QC_MS2_1_ON_NEG Gender:N/A | Treatment:N/A Sample Type=QC; RAW_FILE_NAME=Pooled_QC_MS2_1_ON_NEG.mzML SUBJECT_SAMPLE_FACTORS - Pooled_QC_MS2_1_ON_POS Gender:N/A | Treatment:N/A Sample Type=QC; RAW_FILE_NAME=Pooled_QC_MS2_1_ON_POS.mzML SUBJECT_SAMPLE_FACTORS - Pooled_QC_MS2_2_ON_NEG Gender:N/A | Treatment:N/A Sample Type=QC; RAW_FILE_NAME=Pooled_QC_MS2_2_ON_NEG.mzML SUBJECT_SAMPLE_FACTORS - Pooled_QC_MS2_2_ON_POS Gender:N/A | Treatment:N/A Sample Type=QC; RAW_FILE_NAME=Pooled_QC_MS2_2_ON_POS.mzML SUBJECT_SAMPLE_FACTORS - System_Suitability_Blank_NEG Gender:N/A | Treatment:N/A Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_NEG.mzML SUBJECT_SAMPLE_FACTORS - System_Suitability_Blank_NEG_20221118182825 Gender:N/A | Treatment:N/A Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_NEG_20221118182825.mzML SUBJECT_SAMPLE_FACTORS - System_Suitability_Blank_NEG_20221118230351 Gender:N/A | Treatment:N/A Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_NEG_20221118230351.mzML SUBJECT_SAMPLE_FACTORS - System_Suitability_Blank_NEG_20221119033833 Gender:N/A | Treatment:N/A Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_NEG_20221119033833.mzML SUBJECT_SAMPLE_FACTORS - System_Suitability_Blank_POS Gender:N/A | Treatment:N/A Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_POS.mzML SUBJECT_SAMPLE_FACTORS - System_Suitability_Blank_POS_20221118022039 Gender:N/A | Treatment:N/A Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_POS_20221118022039.mzML SUBJECT_SAMPLE_FACTORS - System_Suitability_Blank_POS_20221118065605 Gender:N/A | Treatment:N/A Sample Type=Blank; RAW_FILE_NAME=System_Suitability_Blank_POS_20221118065605.mzML #COLLECTION CO:COLLECTION_SUMMARY For tissue collection, animals were euthanized by overdose of MS-222 and optic CO:COLLECTION_SUMMARY nerve removed by dissection from the optic nerve head to the optic chiasm. CO:COLLECTION_SUMMARY Female and male Zebrafish optic nerves were collected separated and are separate CO:COLLECTION_SUMMARY biological samples. Due to the small tissue and metabolomics resolution CO:COLLECTION_SUMMARY constraints, optic nerves were pooled to generate higher signal intensities. 31 CO:COLLECTION_SUMMARY and 36 crushed optic nerves were pooled for female and male zebrafish samples, CO:COLLECTION_SUMMARY respectively. The contralateral uncrushed optic nerves were pooled in the same CO:COLLECTION_SUMMARY way. CO:SAMPLE_TYPE Eye tissue #TREATMENT TR:TREATMENT_SUMMARY For optic nerve crush, animals were deeply anesthetized in 0.033% tricaine TR:TREATMENT_SUMMARY methane-sulfonate (MS-222). The right optic nerve was exposed by gently removing TR:TREATMENT_SUMMARY the connective tissue on the dorsal half of the eye and rotating the eye TR:TREATMENT_SUMMARY ventrally out of the orbit with a number 5 forceps. A nerve crush was then TR:TREATMENT_SUMMARY performed using number 5 forceps to crush the nerve ~0.5–1 mm from the optic TR:TREATMENT_SUMMARY nerve head for 5 s. Success was observed by the generation of a translucent TR:TREATMENT_SUMMARY stripe in the nerve that completely separated two areas of white myelination TR:TREATMENT_SUMMARY with no bleeding. Fish were then revived in fresh aquatic system water in TR:TREATMENT_SUMMARY individual tanks. After 1 h the tanks were returned to the fish system and TR:TREATMENT_SUMMARY animals were maintained normally with daily feeding until 3 days post injury. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolite extraction from samples was carried out quickly while keeping optic SP:SAMPLEPREP_SUMMARY nerve tissues on dry ice to prevent metabolite degradation. Tissues were SP:SAMPLEPREP_SUMMARY transferred to 0.5mL Soft Tissue Lysing Kit Precellys tubes containing beads. SP:SAMPLEPREP_SUMMARY Add 84 µL of chilled 1:1 MeOH/H2O to Precellys tube. Pre-extraction internal SP:SAMPLEPREP_SUMMARY standards were added to the tubes. Add pre-extraction internal standards: 5µl SP:SAMPLEPREP_SUMMARY of 1mg/ml Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic SP:SAMPLEPREP_SUMMARY Acid 13C5, and 1µl of 5mg/mL Isoleucine 13C6 to each sample. Tissues were SP:SAMPLEPREP_SUMMARY homogenized using Precellys 24 Touch. Cycle parameters: 2 cycles: 30 seconds SP:SAMPLEPREP_SUMMARY homogenization at 4500 rpm, 10 seconds rest. Transfer homogenate to SP:SAMPLEPREP_SUMMARY microcentrifuge tube and centrifuge at 18000xrcf for 20 min at 4°C. Collect SP:SAMPLEPREP_SUMMARY supernatant and transfer pellet to Precellys Lysing Kit tube. Add 84uL of 8:1:1 SP:SAMPLEPREP_SUMMARY Acetonitrile/Methanol/Acetone to pellet and add the rest of the pre-extraction SP:SAMPLEPREP_SUMMARY internal standards: 5µl of 1mg/ml Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6, SP:SAMPLEPREP_SUMMARY 5µl of 1mg/ml Oleic Acid 13C5, 1µl of 5mg/mL Isoleucine 13C6. Final SP:SAMPLEPREP_SUMMARY pre-extraction internal standards concentrations are 50μg/mL. Homogenization SP:SAMPLEPREP_SUMMARY cycles were repeating using Precellys 24 Touch. Centrifuge as before and add SP:SAMPLEPREP_SUMMARY second supernatant to first round of collected supernatant. Centrifuge at SP:SAMPLEPREP_SUMMARY 1800xrcf for 20 min once more to remove any remaining tissue debris. Collect SP:SAMPLEPREP_SUMMARY supernatant and dry supernatant in Speedvac. Two extraction blanks were prepared SP:SAMPLEPREP_SUMMARY in the same manner as the biological samples. Dried samples were reconstituted SP:SAMPLEPREP_SUMMARY immediately in 0.1% formic acid in 44.75µL of HPLC-MS grade water. SP:SAMPLEPREP_SUMMARY Post-extraction internal standards were added: 25 µl of 5mg/ml Phenylalanine SP:SAMPLEPREP_SUMMARY 13C6, 2.5 µl of .5mg/ml Uracil 13C 15N2, 1.25 µl of 1mg/ml Arginine 13C6, 1.25 SP:SAMPLEPREP_SUMMARY µl of 1mg/ml Serine 13C3 to each sample. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Mobile Phases: NEG A: 10mM Ammonium Acetate in 95% ACN w/ .1% acetic acid NEG B: CH:CHROMATOGRAPHY_SUMMARY 10mM Ammonium Acetate in 50% ACN w/ .1% acetic acid POS A: 10mM Ammonium Formate CH:CHROMATOGRAPHY_SUMMARY in 95% ACN w/ .1% formic acid POS B: 10mM Ammonium Formate in 50% ACN w/ .1% CH:CHROMATOGRAPHY_SUMMARY formic acid CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Accucore Amide HILIC (150 x 2.1mm, 2.6um) CH:COLUMN_TEMPERATURE 35 C CH:FLOW_GRADIENT PumpModule.Pump.Pump_Pressure.AcqOn 0.000 [min] Run CH:FLOW_GRADIENT PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 1.0 [%] CH:FLOW_GRADIENT PumpModule.Pump.Curve: 5 1.000 [min] PumpModule.Pump.Flow.Nominal: 0.500 CH:FLOW_GRADIENT [ml/min] PumpModule.Pump.%B.Value: 1.0 [%] PumpModule.Pump.Curve: 5 9.000 [min] CH:FLOW_GRADIENT PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 95.0 [%] CH:FLOW_GRADIENT PumpModule.Pump.Curve: 5 10.000 [min] PumpModule.Pump.Flow.Nominal: 0.500 CH:FLOW_GRADIENT [ml/min] PumpModule.Pump.%B.Value: 95.0 [%] PumpModule.Pump.Curve: 5 10.500 CH:FLOW_GRADIENT [min] PumpModule.Pump.Flow.Nominal: 0.500 [ml/min] PumpModule.Pump.%B.Value: 1.0 CH:FLOW_GRADIENT [%] PumpModule.Pump.Curve: 5 15.000 [min] PumpModule.Pump.Flow.Nominal: 0.500 CH:FLOW_GRADIENT [ml/min] PumpModule.Pump.%B.Value: 1.0 [%] PumpModule.Pump.Curve: 5 15.000 [min] CH:FLOW_GRADIENT Stop Run CH:FLOW_RATE 0.5 ml/min CH:SOLVENT_A 10mM Ammonium Formate in 95% ACN w/ .1% formic acid CH:SOLVENT_B 10mM Ammonium Formate in 50% ACN w/ .1% formic acid CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS The samples were run using a Q ExactiveTM mass spectrometer coupled to a heated MS:MS_COMMENTS electrospray ionization (HESI) source. The spray voltage was set to 3.50 kV, MS:MS_COMMENTS capillary temperature to 350°C, sheath gas to 55, aux gas to 14, sweep gas to MS:MS_COMMENTS 4, and S-Lens RF Level to 30.0. The mass range was set to 67 – 1000 m/z, MS:MS_COMMENTS resolution 140,000 for full scan and 35,000 for ddMS2. AGC target was set to 1e6 MS:MS_COMMENTS for full scan and 2e5 for ddMS2. The max injection time (IT) was 100 seconds for MS:MS_COMMENTS full scan mode and 50 seconds for ddMS2. The number of microscans was 2, and MS:MS_COMMENTS normalized collision energy (NCE) was set to 20, 35, and 50. Samples were run in MS:MS_COMMENTS both positive and negative ion mode separately. The parameters for negative mode MS:MS_COMMENTS were the same except the spray voltage, which was set to 2.50 kV and capillary MS:MS_COMMENTS temperature to 380°C. Metabolites were identified from their Thermo.RAW scans MS:MS_COMMENTS using Compound DiscovererTM 3.3 software. Extraction blanks were used to MS:MS_COMMENTS determine and correct for reagent effects, allow for the creation of exclusions MS:MS_COMMENTS lists, mark background components, and filters the background components from MS:MS_COMMENTS the results table in Compound DiscovererTM 3.3. Pooled QCs were used for initial MS:MS_COMMENTS compound normalization and identification. All non-identified compounds were MS:MS_COMMENTS removed. MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak areas MS_METABOLITE_DATA_START Samples Right_Optic_Nerve_1_1_NEG Right_Optic_Nerve_1_2_NEG Right_Optic_Nerve_1_3_NEG Left_Optic_Nerve_1_1_NEG Left_Optic_Nerve_1_2_NEG Left_Optic_Nerve_1_3_NEG Right_Optic_Nerve_2_1_NEG Right_Optic_Nerve_2_2_NEG Right_Optic_Nerve_2_3_NEG Left_Optic_Nerve_2_1_NEG Left_Optic_Nerve_2_2_NEG Left_Optic_Nerve_2_3_NEG Pooled_QC1_ON_NEG Pooled_QC2_ON_NEG System_Suitability_Blank_NEG System_Suitability_Blank_NEG_20221118182825 System_Suitability_Blank_NEG_20221118230351 System_Suitability_Blank_NEG_20221119033833 Factors Gender:Female | Treatment:Injured Gender:Female | Treatment:Injured Gender:Female | Treatment:Injured Gender:Female | Treatment:Uninjured Gender:Female | Treatment:Uninjured Gender:Female | Treatment:Uninjured Gender:Male | Treatment:Injured Gender:Male | Treatment:Injured Gender:Male | Treatment:Injured Gender:Male | Treatment:Uninjured Gender:Male | Treatment:Uninjured Gender:Male | Treatment:Uninjured Gender:N/A | Treatment:N/A Gender:N/A | Treatment:N/A Gender:N/A | Treatment:N/A Gender:N/A | Treatment:N/A Gender:N/A | Treatment:N/A Gender:N/A | Treatment:N/A 10-hydroxydecanoicacid 2068758.7890 922494.5011 964410.9964 2660331.8180 1126850.6440 829959.7323 1785559.8060 2529724.0930 880415.2187 2203839.0310 2298955.4410 952286.9133 2759046.4410 2680577.3290 243527.4350 461576.3158 442129.2271 436503.8047 "1_2_3_4_7_8-hexachlorobenzofuran" 192368.8755 52603.7020 48300.6281 214280.6206 47576.0682 44252.9369 141334.7460 113676.0370 43577.5029 151995.9817 178444.7548 42826.8633 98113.3632 93115.8350 11538.0417 20018.6001 19069.9461 25245.2825 1_2_3_5-Tetrahydroxybenzene 16344317.4700 331975.4151 338384.6110 16398770.1000 333362.0439 315075.9481 15555911.5000 17601998.8700 308705.7690 14497639.3500 15045261.0900 303941.1256 15627058.6300 16475830.9300 713019.9865 155227.3640 138601.9655 124230.9370 1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid 840690.8387 329337.3270 324431.1983 1032153.5420 300314.1680 308465.5083 67660228.7200 66128003.5100 296585.9877 63535800.6200 56617164.5500 305334.9928 35876189.4300 34394735.9800 75332.9106 147787.8347 134123.0612 115258.4824 12-Hydroxydodecanoicacid 1156055.8710 92954.6549 141011.1192 1647525.2060 243993.2412 163996.9321 1022479.6780 1291353.4200 94842.1958 1203131.2260 206137.8632 279457.9039 1483544.8910 1376999.9450 36084.5481 126420.7867 67078.2220 262405.6347 1-(3_4-dimethoxylphenyl)ethane-1_2-diol 2874349.0800 1284884.7220 2269869.1690 2465234.2220 190030.8911 248346.5016 783414.3903 1608990.7260 606761.9603 2757528.5220 1640661.8630 551935.9283 2657682.5200 2392343.3650 225534.1516 65272.0045 386169.2984 274890.5662 1_3_5-trimethoxybenzene 1385722.4650 114731.7512 174943.0656 457642.6783 372784.0348 115217.4060 282628.9158 637785.8537 240051.0671 380977.5096 214866.5039 187824.4182 246824.8437 292400.2420 59209.3780 64192.0658 58690.4572 65189.3197 1_3_7-Trimethyluricacid 17394543.4900 77940.0124 78043.9858 17165501.0000 82081.1225 78480.1574 19812408.7000 21950232.2000 72971.5275 10761007.6100 10886328.2500 78848.3167 15963199.8700 15696947.8400 20738.1242 32586.3820 33056.1030 31868.6001 "1_3-Nonanediol acetate" 1223058.0350 484553.5913 398198.9908 1284721.6890 178389.3365 267935.5181 1264771.4880 1939911.7580 336816.7561 1241419.6470 1328635.7610 293750.4293 1638575.9740 1530306.6610 132139.7469 56807.6300 205664.1157 226518.2364 1-(4-Hydroxyphenyl)-2-aminoethanol 446001.8941 41594.7753 41865.3748 923837.0313 41988.4080 36466.0556 763692.0659 673726.0436 40438.0674 1392981.0970 1271800.6450 37143.4963 654260.4137 745682.8615 10724.0272 17969.6882 15980.5271 15024.6451 "1-(5_6-Dihydro-7H-[1_3]benzodioxolo[6_5_4-de]benzo[g]quinolin-7-yl)ethanone" 2172919.9770 41070.8777 44869.5721 1157252.4850 43702.6079 41280.3997 3346958.8370 3055480.3180 41939.5859 1099335.6300 1137864.4920 44482.7445 1894783.0740 1885970.8670 19569.8220 17258.5502 17893.5131 18954.5258 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 3145350.3740 86624.6718 89243.9440 366677.2712 87541.7589 84594.4162 4014982.7520 3360244.3290 83718.0270 312205.2562 277235.5885 82047.8229 1662493.4320 1627255.1930 21040.0650 36314.0544 36212.0384 35728.7088 1D-chiro-inositol 18660174.6000 115385.4995 85772.9392 31331060.2300 82088.0200 78937.7259 23047321.4300 22243276.0500 129395.7954 30651150.2900 30665906.9300 152739.9595 28020674.4300 28686698.5100 23700.2199 201784.9678 110794.8877 155035.9563 1-Deoxy-D-altro-heptulose7-phosphate 40577671.4900 116292.3480 47361.2204 102938178.8000 155663.8110 45939.9135 50771410.5500 51405041.2600 116863.0679 122901580.4000 122783252.8000 290889.4362 106670375.1000 108816298.9000 11151.5148 83428.1358 77627.2817 182311.8190 1-Deoxy-L-mannitol 4004989.8660 165606.4837 167652.4403 4110137.6510 160373.9486 160428.4668 3078423.3680 2774323.1310 146441.6914 4899545.3850 4605544.0820 150658.2384 4828869.7330 4872552.9330 58253.2150 70041.6224 65446.3569 59441.9116 1F-beta-D-Fructosylsucrose 2679273.0890 115817.2702 119801.0146 9809554.1000 113938.1022 109946.4334 3740184.4960 3679760.7140 111068.6172 6181423.7620 5779101.0970 107774.5015 5898946.3390 6044525.6420 27010.6631 48179.1600 56979.0064 44472.7206 1-Methyladenine 2751371.1870 65932.1423 66706.7103 2602740.4820 70407.8231 63835.7240 4446135.9680 4203263.7170 64036.3504 2751586.2160 2519350.7360 63903.7863 3371226.8980 3490692.6910 24989.7545 27437.6905 27549.3729 24879.8259 1-Methylguanine 2062125.4960 178578.9599 185553.3798 4033665.2070 182413.8876 180410.4048 1262464.7570 1140232.2040 165899.3186 1672723.9570 1463425.5910 167807.5717 2542517.2080 2418915.1010 67625.3459 74118.3508 75076.9937 66310.8835 1-phenylpropane-1_2-dione 2055031.8410 59222.2095 58254.4220 1889935.6310 59441.8635 56502.1761 3577664.1340 3792852.4080 56349.6750 1834938.4730 1945406.6670 58480.2017 2974177.8340 3181214.4640 22567.8925 29776.8436 24879.4475 22468.6175 "(1R_2S)-1-(7_8-Dihydro-6-pteridinyl)-1_2-propanediol" 355230.7244 181032.6466 189776.0614 355393.7858 175889.1647 171521.3955 428845.9416 320561.4906 174036.7295 487091.7452 440566.9994 160640.9254 502174.8212 538978.5122 53498.5135 90634.2025 79159.6522 62928.0685 (1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate 2958286.6530 1107440.9870 702811.2020 1382643.2800 937308.1070 701459.4900 2723619.3530 2449911.5240 984608.9321 1525220.3930 1495903.8760 914796.2951 3110297.2850 2848723.4920 161935.5652 244292.5654 460174.8352 407925.5871 "(1R_5S_6R_7R_9S_11S_12S_13S_14S)-3-Amino-14-methyl-8_10-dioxa-2_4-diazatetracyclo[7.3.1.1~7_11~.0~1_6~]tetradec-2-ene-5_9_12_13_14-pentol" 2_2^-Iminodipropanoate 1686618.1870 138306.3501 129547.9147 1953752.3010 245927.1702 183596.1783 2963242.7580 2141543.1340 120825.9657 1925716.7760 1819846.5840 157097.5518 2626675.8110 2456738.9790 34086.3850 50140.8434 56773.3662 81441.6369 "2_3_4_5-Tetrahydroxy-8-(3_5_7-trihydroxy-3_4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one" 734419.8592 51253.8527 50416.2811 1592731.9060 52014.6996 49442.3213 1292481.9850 1211605.1210 48767.8182 1194047.2560 1215567.2570 49717.2062 1756057.3170 1860165.1070 20139.7953 21041.6136 22202.6483 20051.2013 2_4_6/3_5-Pentahydroxycyclohexanone 7043605.3400 586565.8795 2106753.1280 8400878.0790 617820.7494 540434.7148 6271924.8150 5613015.2590 591138.0063 7268727.7330 7295106.0710 657804.7389 7275793.0170 7723029.5630 47262.6343 151817.0154 286200.4917 387186.3878 2_6-Diaminoheptanedioicacid 8077848.4580 89649.0623 90236.0052 7371960.8540 88799.5826 89882.1268 17529349.4000 16911371.4600 85994.9456 8041192.4480 7577278.5000 85348.6604 15881300.6700 16110303.8000 22913.9001 36907.7681 36849.0378 33859.7020 "(+)-2_7-Dideoxypancratistatin" 879208.2081 231913.1052 228087.9929 680182.8701 224474.9197 221352.6732 1687183.2820 2402005.0040 218506.7060 5736974.2690 3950565.6850 222190.1818 2190595.3860 2180488.9900 65381.6217 288359.6623 271630.3999 266337.0101 2-(acetylamino)-4-(methylthio)butanoic acid 17004379.1700 139709.8707 151059.6427 6547741.0230 144569.2794 145167.6095 33244046.9400 32305580.8000 132227.3966 7412171.8440 7363928.2700 139815.9185 19113640.5000 21316583.2000 64167.0730 69209.6898 63131.8542 58765.3311 2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 11085536.9800 73403.9411 44844.7084 5928069.1710 44101.4682 44546.2965 16864342.9600 17161035.8000 42180.1425 5673305.5670 5598330.4210 42283.6190 12347978.0800 12478709.6500 10759.6277 19144.1268 19090.3458 18835.5430 2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine 3201998.8540 43362.0224 42819.9858 2499941.8250 40949.8896 41079.6996 4735489.1900 4662547.1700 39849.8087 5305179.7390 5341126.6010 40574.0073 5606822.9000 5701867.1130 11265.9723 16837.0690 17230.5802 16628.6977 2-Aminomuconate 3230878.1640 181005.3760 56399.7091 214821.3547 77213.4295 66977.4996 5898455.1190 5707106.9560 120021.6399 10600112.5800 10630124.8200 91761.4876 9441715.9610 9642558.5260 56346.2523 118569.2775 47126.8231 100433.4468 2-(beta-D-Glucosyl)-sn-glycerol 3710352.1650 131462.0739 142141.8101 6766509.9240 134256.0353 134811.6819 4782849.7390 4253653.1700 124421.3289 4878113.4750 4808277.6580 133030.4740 6616998.6010 7126404.2770 55117.4368 60917.9261 75148.0874 51724.8685 2-Carboxy-cis_cis-muconate 15623967.0200 101109.3885 48234.3768 18696449.7400 192166.2023 41760.5642 110299045.3000 19128437.0400 397606.1408 20666361.2200 17249527.8900 370096.7072 22180241.6200 23602476.0300 12096.4982 33896.3687 43296.4366 277802.1974 2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid 2139519.4770 148210.8687 144252.6988 2662109.7120 147712.7961 141522.8121 1755334.2450 1603244.2420 143658.4043 2209979.9820 1964677.8620 141567.9874 2247760.5020 2215681.2810 56931.1053 58419.4155 58297.2501 57352.6512 2-coumarate 12430961.9700 279862.1539 261801.3500 3724056.5200 351805.4120 289055.0775 16977033.5200 15661039.2000 359938.6358 3998352.2650 3196538.4180 292063.8817 16470626.3900 15916284.7600 261972.8210 111191.7901 88182.0822 138841.6708 2-Dehydro-D-gluconate 13688266.2700 602903.4935 332291.2911 10059131.2000 498571.7343 304503.5150 15915800.0600 16096816.7300 801316.0779 6478310.2100 6952589.5400 487125.2369 9933278.5740 12112411.4900 67308.9079 110409.9118 110747.7325 107957.0123 2^-Deoxyinosine 2410325.4080 165843.9639 167892.8545 864158.4557 166015.3502 165811.0692 4275414.4410 3618495.0710 146651.6892 1351872.0040 1142051.9500 144368.3610 2407365.6620 2121981.1320 57831.2100 65034.4437 64176.5970 59011.2953 "2-Dimethylamino-5_6-dimethyl-4-hydroxypyrimidine" 294418.0037 75216.4139 73780.0469 405292.5526 74890.5835 73295.6324 1033384.3510 993721.4652 71344.0696 868375.9752 902845.7328 74162.8240 897390.0427 850750.8942 22032.7948 29568.0063 29716.3862 28272.7939 2-Ethylhexyl sulfate 1469238.1950 50878.7977 52772.5158 2011585.7070 49625.3780 50532.0197 1101538.6420 1102188.4230 45707.1489 1912368.6300 1565033.5920 45230.5500 2317904.6350 2116866.4110 13349.2218 22056.5274 23008.5529 18836.4231 2-Formylglutarate 9525732.8170 614430.0529 578264.2638 8203334.2620 1614741.1430 609661.9497 8297206.7140 8178227.0570 1228864.3100 9013488.8410 8138764.3870 741681.2996 10398675.8500 10745640.1500 1208095.5990 553362.8094 790336.3109 219146.4516 "2-(Hydroxymethyl)-1-methyl-3_4_5-piperidinetriol" 1603153.1830 71927.5853 71125.3848 1341027.7780 65619.9798 64318.0329 1533743.2610 1410338.9490 64391.7746 1467257.3530 1154247.6210 65359.4414 1579079.7430 1618854.0610 19537.6118 27934.7797 29813.4350 25877.1681 2-methoxyacetaminophen sulfate 4282687.3490 48829.2646 49781.8130 4662477.9240 44560.1020 50960.7315 4287254.5740 3725365.6060 42615.9212 4819253.8420 4210079.6220 45723.5753 5876995.4950 5627771.0130 12314.6660 19944.7894 21225.4054 19240.0641 2-Naphthalenesulfonic acid 16559005.4100 186181.2024 279193.9596 15145029.0300 125748.6809 303003.5817 10530687.2700 8343914.5800 107874.9073 10182151.0400 7447299.9580 150422.8974 13644275.8000 12433048.6900 22279.0730 809488.8487 460927.8936 568379.4802 2-Phosphoglycolate 3079496.8900 197516.2083 194209.5118 5833179.1800 404503.9236 349925.7501 16743291.1400 23023438.6300 797807.1439 13151052.5000 17010599.8600 279185.5708 19338210.0800 21710516.3600 41227.0895 69600.9723 160340.3256 88045.4586 (2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate 863408.2045 37613.9507 38586.2735 1070004.8310 34211.2626 31350.8664 470156.7585 539678.9380 35565.7883 444179.5118 443451.2223 35143.1469 1054619.0030 1121629.7610 9554.0883 16435.8837 16254.7188 14393.9265 2-Sulfosuccinic acid 1252151.7890 50521.9972 48835.6625 1594808.7590 48825.3206 47110.6783 1759345.8370 1723615.0000 45390.1330 2218303.1330 2168321.0570 47707.4386 2058846.9680 2209095.9350 13005.2905 22150.5159 20979.6605 19850.8445 "3-(2-hydroxyethyl)-1_2_3_4-tetrahydrothieno[3_2-d]pyrimidine-2_4-dione" 61662193.3400 51885.5103 53777.9492 18478120.4600 50570.3824 50809.2102 30493212.4200 24487508.7700 50582.0839 21986302.2600 13123705.7800 51559.7196 35374603.3700 32617912.7300 12315.5876 21505.9414 21278.1879 17713.2682 "3_4-DHPEA-EA" 101726.3783 47203.5190 51569.4287 30972.6636 46946.5505 46237.1737 195101.7259 158191.7173 48565.3467 28346.9558 28893.6576 58180.3139 206383.2488 223552.1986 23310.8961 22807.2346 21489.2472 23689.1271 "3_4-Dimethyl-5-pentyl-2-furanpropanoic acid" 357312.9756 55472.5788 49057.6499 390228.5032 45027.2341 46404.7431 472588.0266 694212.2579 48712.2080 388601.5687 334000.7863 44267.2185 815791.4874 667933.7801 9978.2145 19045.2837 15943.9907 15271.0809 "3_8-Dimethyl-7-decen-1-yl dihydrogen phosphate" 759897.5801 58098.8363 54603.7014 503794.1531 60377.4492 54011.8654 1388716.6770 1314142.5330 52078.1388 99202.6245 86954.8915 50748.7994 705556.7332 681845.3346 21883.9237 22951.0755 22245.7717 20845.9630 3-C-Carboxy-2-deoxy-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]pentaric acid 213634.1187 64018.9243 65144.7597 231838.7257 62668.1125 64451.9825 253152.9202 215346.1149 63718.8152 344153.0518 294242.4471 63701.0288 251257.1977 280363.6044 21717.5371 28793.9003 26954.3161 27748.7865 3-Methylcatechol;3-Methyl-1_2-benzenediol 1643514.2570 241509.2099 94859.1862 850782.9386 217010.4167 368317.2755 1302053.4740 470629.8525 62097.6668 629139.0708 1020445.9510 125645.7491 785808.9587 819756.4786 175333.6130 69668.3690 109982.3424 124199.4042 3-Methyldioxyindole 325054.7504 53336.4656 55771.1083 305417.6925 39712.0641 28550.3524 633618.3758 690196.3140 27818.9056 686392.6477 669912.4862 30484.9958 773610.6103 859000.4077 8310.3451 21538.7490 13599.2635 23967.4770 3-Methyl-quinolin-2-ol 5740938.8360 127852.2078 122218.0355 3536672.8010 125646.0847 118280.1857 7936429.8860 7213197.7070 110930.1072 6055409.6510 2820203.4840 113119.2590 4591922.5690 3997511.7810 30217.1325 56508.1387 51522.6702 48657.8876 3-Phosphonopyruvate 7949788.3980 205838.4269 175752.5215 3737862.9000 176046.9943 166342.3298 6844484.0160 7478859.6420 267667.8034 4923637.5510 5515136.2340 179818.1523 10513344.8800 10724858.1000 42718.2750 71513.0724 71436.5331 127706.8955 3-Pyridylacetic acid 239480641.7000 4941387.2520 4723533.1610 449809905.1000 4827713.8570 4177199.9050 302595781.6000 276434948.7000 4531828.3480 415300235.3000 315867872.8000 4712962.8950 387463829.6000 368393468.2000 916431.0737 2089063.4790 2008663.9860 2098753.5170 (3S)-3_6-Diaminohexanoate 119051805.1000 2870084.3880 772607.9461 109729274.8000 2380472.8880 370520.6712 152133455.4000 147090486.9000 4014375.2350 83741680.9400 83449578.8700 2132048.3190 151041183.3000 153775666.1000 103166.7823 373518.9509 116505.5089 1480910.7720 (3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid 83920.7060 70821.6153 72577.9252 155368.3816 72258.0237 67351.2831 366695.6775 386608.1618 66683.6229 37923.6652 39655.7651 65380.9052 166216.0174 192819.9139 28069.5579 29983.2153 27942.5613 27474.8588 4-Acetamidobenzoic acid 39850706.9300 502177.5964 524608.7981 49543932.5000 490288.1216 478113.0377 27319620.7100 26313401.0700 443197.4707 23833795.9900 24518294.0000 439387.2703 43656975.2300 45363671.4000 135450.1808 248426.9555 208622.3751 171644.3134 4-Amino-2-methyl-5-phosphomethylpyrimidine 420053.2104 48250.5827 47647.4379 645875.0115 45183.1977 46121.5223 515290.8551 551299.0561 43205.3598 653133.2354 646102.8144 44814.2797 606996.3827 578190.9423 12078.4537 18051.3278 17631.3827 17713.3421 4-(beta-Acetylaminoethyl)imidazole 4582196.8010 68709.8912 69350.3571 5784253.0760 68892.1613 71423.8001 7019512.7040 6825906.4580 69593.4341 7645288.0040 7685917.3920 68726.0018 7244723.8570 7462474.7620 22656.7807 30039.1836 28319.4661 28948.8705 4-carboxy-2-hydroxy-cis_cis-muconate 1083609.1420 67926.4174 68368.3204 981890.8346 69357.1804 60235.2629 1464272.7580 16365316.4700 66037.4536 15323663.9600 1302617.5270 62207.2857 1890890.2790 2009383.8400 16502.4626 28587.7070 26537.8997 24589.2936 4-chloro-1H-indazol-3-amine 19619575.0900 148082.6821 150757.1449 22364000.7700 150491.5935 143235.5753 75379024.7300 75991081.9500 140134.0360 57690222.1800 60391899.3800 136809.7110 61833325.2800 67483166.8600 57627.5830 63121.7671 90393.4544 101609.0636 4-Coumarylalcohol 6675916.1570 903446.7596 930347.1195 5483808.4200 1068881.3170 1005944.4530 3610430.0440 4398903.7820 1021151.0880 3148395.6900 3433522.2510 933805.3541 5838452.3340 5430792.7880 36018.5414 428930.0510 442690.1756 433537.1504 4-Ethylguaiacol 1550383.4550 124557.0472 213066.2062 829463.1701 198664.9721 136047.7028 574508.5226 731121.4963 108071.0833 370289.7573 971665.2743 135751.4346 1013670.8910 856724.2750 30630.2693 102209.0355 66943.0292 95370.1755 4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate 1703992.0460 54080.3331 51923.0297 2006365.7710 52500.3138 53697.0136 3936030.3520 4100760.0660 49789.5231 3509830.1320 3188318.6080 53049.6034 4586030.7880 4299286.1770 12418.2287 21685.1771 21455.5255 16592.0973 4-methylthioanisole 17157404.1900 278557.7201 298645.3976 33980112.1700 293181.2306 279609.3027 22600801.3300 20566178.0500 263760.4311 30715562.4500 23459373.7500 280930.7253 28950533.6700 27495889.5000 68608.8370 136181.6245 116131.6291 102889.2420 4-Nitroacetophenone 3989841.4920 200188.4292 202661.6225 5551942.3980 184547.4921 391754.0556 3010484.2430 3614170.9270 177021.6450 3382820.0060 3166553.5900 753269.7984 4952710.3570 5512130.0410 330422.7314 80296.7490 79237.5826 93386.3503 (4S)-4_6-Dihydroxy-2_5-dioxohexanoate 1562107.1740 821899.0205 285836.6463 1858347.7250 526814.2356 420621.8634 1952068.7090 2279371.6360 261643.9999 1829367.9440 1954021.4710 273313.7140 2529627.4240 2558021.4610 112016.5648 111899.0597 213968.2948 299161.0022 5^-dehydroadenosine 1439430.5720 47445.6701 46852.5869 2244230.5700 45294.6160 45438.1987 1608340.6600 1604132.6240 43602.6914 1919181.9140 1967859.5610 43998.4227 1580147.9860 1458683.6980 11770.8000 17591.5373 18002.6817 17373.8289 5-hydroxy-2_4-dioxopentanoate 1083231.6820 411478.4240 122192.5919 1112900.9840 174859.5376 353337.7351 1694975.0630 1672108.1550 136924.3188 1625317.4180 1172281.3830 129046.1292 1771346.3830 1835557.6050 75520.8734 52720.1409 162621.0035 44723.2771 5-Hydroxy-DL-tryptophan 520712.0209 227143.1782 229503.8345 985063.7948 221523.3430 214380.4595 2523768.3480 2297284.3390 204441.8934 1160755.9200 835775.5557 212794.1100 1216334.4200 1274207.2760 87262.3440 94327.2679 89409.3445 81212.0548 5-L-Glutamyl-taurine 3247930.7440 112357.7312 114257.4901 1103720.9300 110520.2004 108138.7184 3561491.6620 3388945.0480 108601.8903 890348.8046 999993.2182 105229.8731 4544648.1010 4580434.2070 27870.0814 45012.3159 45828.1945 43511.4397 5-Methylthio-D-ribose 8160002.3080 18098382.5800 24320064.4400 6903611.8540 109250879.6000 17933820.1500 11295655.7600 11780798.6800 103633946.5000 9372268.4120 8957119.9670 23790400.6600 9201034.0760 7882911.3970 226956.6010 7092994.6840 6637682.8240 6244649.1050 5-Phosphonooxy-L-lysine 46166376.3400 2641524.0320 598882.3803 52721472.9700 2439727.4590 588211.6557 87071277.9500 87673208.1500 4809115.8290 65402428.6800 67049005.2500 4146442.8090 90995394.2800 91685200.1600 199435.1495 298966.5371 244127.0965 1730339.9040 5^-S-Ethyl-5^-thioadenosine 663042.6188 39186.7353 40763.8434 1038436.9580 40169.6703 40094.9982 1083199.8050 1102430.2680 39644.9693 1071081.4360 1077205.7410 39108.8646 1257358.7600 1200819.5160 13276.5912 16355.4232 15809.1321 15904.2324 5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 1889903.1680 109045.3141 106727.4393 1301692.5660 101665.1125 99220.1691 3633468.1090 3672098.5920 94949.2762 131679.1402 142394.6734 95738.4586 3760201.6000 3930520.3840 24439.4693 42255.1485 40959.8737 37737.5241 6-Acetamido-3-aminohexanoate 788186.5011 126090.0825 125033.1188 557318.9210 120464.6790 114515.5262 2282575.2740 2209213.1550 124023.9334 68777.1623 58215.4775 127054.0216 1665416.3600 1702041.0480 40779.9762 49995.7323 48573.8797 48433.6707 6-Acetyl-D-glucose 269470.7394 65608.9805 181692.8336 250590.8897 62833.1794 76881.2093 396500.4583 474913.9921 93179.7584 333416.6136 371280.1902 116567.0925 243477.9041 275751.9792 16146.3545 39270.0750 38534.7825 35273.6188 6-Pyruvoyltetrahydropterin 1322798.8310 66737.7602 69695.5392 1532938.5200 68470.1478 65712.9465 844914.9335 804901.3089 63508.1135 927867.8192 835983.7089 65005.7067 1362748.3650 1354779.9400 16974.7643 27474.8960 28128.2139 25344.5868 "7_8-dihydro-D-neopterin 2^_3^-cyclic phosphate" 213709.0298 115047.9040 118189.4317 396716.5892 105641.9186 102926.8403 2173442.7560 2384714.9200 105499.8824 1119114.1580 1169281.9710 119335.7777 4765587.7070 5083703.7360 26012.1281 45445.3371 44479.7733 42870.9588 7-deoxyloganetin 3485561.2890 320137.6188 443836.6515 1234557.4310 1034371.0750 433848.3603 3779235.4940 3145153.8310 311291.2110 1227218.9380 1024879.2560 181765.5319 2649494.2910 2461357.0730 262653.9788 155561.8391 511760.9326 109279.5810 "8-{[2-Hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}-1_3_7-trimethyl-3_7-dihydro-1H-purine-2_6-dione" 272126.2951 35967.6675 34532.8914 190459.8785 32825.8176 33574.0541 107356.9519 169912.4520 33113.9420 154232.8667 70378.2340 37201.0404 287844.6457 335010.3975 11140.6270 19454.1810 19248.1562 14885.0831 8-Hydroxyclomipramine 14984957.8900 157154.5377 157485.7796 14070024.5900 161131.3045 149479.7410 12708298.7700 12058003.6400 156985.5982 14249958.1000 12336268.1100 171291.7351 11175702.1500 11967148.8600 71099.1230 74663.1783 72483.7738 72771.0912 8-Oxocoformycin 588509.8965 74419.6121 71857.9128 1128537.4060 69169.7110 70373.5576 551791.3907 504487.5320 68710.9655 700887.4923 667136.9902 71393.5162 809195.2658 849294.9420 20997.3003 30895.5171 29342.4825 29956.8710 Acamprosate 2035977.4340 27173.8037 29311.0769 1953950.0810 27856.5217 27884.9427 1872908.8960 1364112.1850 26098.6121 1926448.7240 1662516.7310 25280.2040 2422218.3610 2431495.7110 7296.2884 30579.9952 28175.2219 28509.6409 Acetyl-L-carnitine 4936426.5980 188393.8014 190721.2801 1628680.4130 180029.7679 180090.9680 3466929.6110 4067232.3470 166591.9492 1288593.1870 1345627.2200 173655.7537 3772440.9170 3965090.8820 66436.2825 74711.3311 74639.8745 67791.9602 Acetylphosphate 1061921.8400 169588.6823 199961.3880 2222301.5010 334746.3586 128004.4434 1190592.7610 1183712.7080 208674.3409 1446086.5100 1268072.7250 217046.5303 1091539.8290 1303483.1970 37510.9970 81198.8213 79359.9705 237024.8136 Adenine 114785537.9000 47668165.6600 43343566.1400 187218089.3000 41376657.6000 37408806.2500 296183424.3000 246870552.6000 41389978.2400 244578994.6000 210299373.2000 45567644.8000 272926197.1000 277807987.7000 2367831.8510 18113637.9500 24475269.0800 14714125.6200 Adenosine 37424938.8500 367367.0690 367614.1267 50978588.4800 372889.7263 347465.3694 57348440.4900 56060574.0500 339903.3808 60083332.1800 64793509.0500 333444.9038 60982923.7900 61467390.7300 101370.5990 169675.9197 155975.6687 126517.0719 Ala-Tyr(Alanyltyrosine) 2195284.4670 45668.7697 49892.7286 2832191.4040 49380.4334 46643.5329 2723154.8710 2722825.5970 46634.7300 2185830.3080 2173163.9660 49416.3798 3214065.2230 3062559.4710 21982.9588 19386.6862 20099.9458 21291.7910 Allopurinol 3572012692.0000 908495.0011 753009.9785 3529127211.0000 790741.6959 495744.9370 4816959578.0000 4644929793.0000 893282.7176 3492893916.0000 3859331120.0000 3020902.3870 4593375480.0000 4648835607.0000 1344794.8190 3137619.6600 2485949.1660 4549125.8980 alpha-Asp-ala 3556527.3170 63697.7300 62505.7208 1177624.6100 63565.0633 59362.3142 3826932.3460 3434234.5960 60605.0124 593830.0484 508639.4444 63771.7211 1917300.4060 1928884.1320 15291.7825 25362.8018 25484.9393 24926.4588 alpha-L-Arabinose 14962093.3600 240905.8760 253153.5935 23661099.6600 247397.1742 240668.2316 22376791.3100 21947449.1300 223745.0136 29990557.1600 28968345.2900 229164.3924 29260377.4700 30444560.6000 89457.7337 100895.8698 102190.4273 89416.4757 Ambrette musk 374324.5838 72931.3020 72984.2635 263329.4133 77410.7122 71973.2242 821626.6970 823582.2927 72263.5667 95883.8280 99747.4171 74274.7880 632413.9000 592044.5588 27355.6694 28794.1802 30286.7355 29712.7022 ?-Aminobutyric acid (GABA) 23165221.8800 3834220.4440 3063344.1220 26552046.8900 2983799.7840 2293932.7890 35952875.2800 36587906.2300 2245605.6620 34781175.9700 33985604.6000 2068965.9440 36484692.7600 36511653.2100 31687.0649 3750554.0540 3083609.0980 4021752.3080 AminoDHQ 637619.9875 104439.7778 104622.6994 1778632.3130 108428.7120 100096.4187 1201934.0540 1298927.8950 94925.0179 1919978.4470 2687174.0910 97494.2814 2719889.7460 2804915.1170 30986.0077 42223.8451 42980.3447 38429.4988 Aniracetam 72863792.9000 69543.2507 146652.7829 24979706.2400 64478.0866 59234.7208 30650364.4700 23595421.8000 60338.7332 59783268.9500 49201308.0100 64020.6611 41461138.4100 36143930.8600 14842.8983 27934.8285 52801.2211 24054.0526 Anserine 6663963.6610 84449.4061 82026.7642 6659263.9210 79008.3086 76102.5439 12052200.8000 11829055.2300 77508.1167 7541345.9870 7665942.0810 85865.0064 11341807.3600 11815646.3400 27150.9415 34345.2432 34444.6631 34040.6747 Artemotil 737873.1435 116050.6792 113172.9231 1049134.8180 96207.3612 122293.6583 1327428.2400 1969378.2160 64879.9759 1527916.1990 750916.3674 239898.2534 1377856.1260 1199520.5120 10182.6780 74495.6804 90583.3887 35706.1062 Aspartyl-Phenylalanine 729025.4073 59313.1579 59116.7715 539717.3499 60094.3206 57354.7992 3870912.4310 3648956.2410 57702.4314 29621.3513 28974.8522 57615.3289 2037251.2090 1985581.9370 16168.8482 24734.5726 24337.8585 24259.9980 Azanidazole 395814.6592 39758.3677 40247.4430 135570.7744 40704.0229 38318.9377 1021520.6920 837689.3345 38252.7726 85230.7328 87785.6205 40261.7760 597771.9253 600967.1297 11062.6511 16228.0009 16651.8502 16598.5784 beta-Glycerophosphoricacid 9007756.5610 421489.4267 206893.1089 19286739.4600 697457.6154 185405.8395 7250075.9390 6707725.8110 257239.6671 8787707.6860 7677172.2300 356144.3996 11964854.9600 12242612.8500 57790.9144 615780.9096 368590.2975 199641.7389 Butylparaben 266179.3059 251160.6183 775799.7227 1543539.4460 142960.8074 1372518.8970 1225291.3320 1557567.3800 477848.2374 719948.5581 1376034.0910 140517.4416 2050869.0840 1981015.1600 341102.0704 78983.7996 78863.5712 88950.5919 C1^-C9-Glycosylated UWM6 2917683.5100 209650.5034 206939.6621 2727426.7720 201775.2114 191503.8875 2177604.0320 2139325.0730 187864.9666 2684745.2000 2520234.8690 212211.8577 1488385.5210 1598768.0080 83574.6118 84372.7659 81909.9404 82234.6220 Caffeine 3710294.3800 129899.3880 140452.1745 6766404.5430 132659.8164 133208.8567 4782755.9440 4253549.7040 122942.3361 4878022.1170 4808220.7260 131449.4162 6616998.6010 7126404.2770 53662.3397 60195.3851 70718.3640 51111.3653 carglumic acid 4439023.1690 71636.2609 71569.8020 2505424.8000 68969.1483 65544.7252 9006840.5790 9250578.3100 67623.9475 3123760.4800 3016327.0860 71030.8946 6597871.1720 6844689.3400 16432.4655 28005.1045 28619.0390 27785.3276 Cholinesulfate 665880.8559 42792.4910 46750.4195 838046.6629 45663.9062 43132.9934 882208.8225 847046.2205 43697.6138 750169.4263 658101.3347 46366.1130 892003.3398 852817.9513 19673.1276 17349.6551 17987.9697 19054.5833 clazolam 1478582.4630 63133.2801 63217.5011 1565990.4750 65949.1971 63055.9526 1435131.5960 1592253.1220 58040.5075 1664494.3700 1430825.3620 62193.7453 1308562.6720 1218774.0530 15357.4823 25218.5451 25582.0614 24663.0550 Creatine 73929015.9300 175559.7581 90740.2631 130494273.0000 144951.1684 57528.4215 98450937.3200 94216897.3800 96070.2924 140250257.9000 135043739.2000 416953.9448 126332399.6000 130450624.0000 72150.0542 466146.7347 319159.1181 440028.3930 Cuauhtemone 737650.4703 140434.0673 113494.7027 1050423.5920 96730.7538 122958.9670 1335253.5680 1983755.0630 66685.2275 945188.9620 752588.9064 240287.8295 1377856.1260 1199520.5120 15913.5125 74495.6804 27494.4825 35706.1062 Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 1946944.3090 83107.2250 83505.8667 781857.2472 83418.5821 76117.1907 2806785.7650 2866068.9750 79144.4818 991471.6943 1013045.3320 79623.3362 1874603.1990 2050505.7780 30471.6737 33456.6053 33592.7871 30337.6304 D-Ala-D-Ala 1988306.8310 89524.0272 86709.2788 1114112.9960 86606.6292 85552.4337 3181603.8880 2982725.0750 81615.5887 713581.3764 708350.1957 81805.2997 2556315.7990 2626916.9280 21529.5360 34530.4223 34446.9880 33987.3723 D-Apiitol 1564229.7860 401320.8164 397267.3773 2303566.2240 419767.9272 406380.5426 2212121.4300 2041643.6180 386691.8669 2502895.5860 2286392.4680 381724.1717 2606275.8020 2561265.7790 99292.5857 201793.5556 178281.4262 144800.9853 D-Arabitol 6282974.5720 369267.9085 148144.5575 6610739.8920 300465.0372 190217.5906 7751034.3360 7091436.6470 317878.1738 6252528.2540 5960185.1640 150226.5312 7520097.5410 7256835.6160 42495.4044 83713.3861 74084.5957 71055.4626 D-Arginine 47246338.1300 321456.0795 313404.3897 47759967.1500 304083.2015 298215.3213 65815795.2100 62867596.5000 794490.6630 41099225.6200 40073379.5900 663778.0875 59268938.8800 61694910.1000 104942.1227 124718.7421 125007.6616 187919.8412 Deoxycytidine 753019.1576 61344.0015 63822.9495 1188184.7160 61084.0762 64282.5840 1227732.4050 1168133.2700 61452.7787 1442067.7550 1437789.8300 65839.0682 1480436.9500 1532908.0820 17867.4412 25776.2550 24723.4731 27767.4003 D-(-)-Fructose 13720477.9900 329487.8308 289107.2938 8481394.1970 209714.5794 191009.4336 10867634.0900 12786954.1200 644060.0024 6182052.7160 6755360.1730 201477.3974 11503772.1900 11457721.7100 1993514.6380 111771.5263 74119.3381 113075.7660 D-(-)-Glutamine 453610901.3000 7120266.9560 5338809.4260 551349305.4000 7579323.2440 4768679.9040 716021672.9000 694548686.5000 5711625.3760 612879929.9000 607357930.1000 9175345.5270 667633060.3000 684727905.0000 140702.4140 2393967.7290 2053917.7560 1493385.0990 Dhurrin 78413468.9500 63192.8074 63277.1078 83743272.7300 65347.7060 62480.8494 66274558.3100 77154643.0600 58095.2328 81541033.3700 76129052.0200 62773.9541 67205907.9700 64674654.7600 16869.6745 27701.7184 28101.0287 27091.5312 Dinoseb 2201259.6230 506124.1661 1472738.3560 1936384.0540 257350.0685 10794446.5500 1160171.2170 1181674.4030 1138708.2230 1698798.1090 1305538.6400 1333113.5810 1802496.5660 1811962.7740 42670.2462 598340.1111 761884.4200 247863.3627 DL-Arginine-6C13 236894247.8000 1909658.8070 323564.5784 266988826.7000 4783681.1710 307883.0989 192969391.7000 183590783.4000 3754793.0970 217193848.5000 213057356.5000 5018282.9810 264360605.7000 271228939.3000 110395.4024 451220.7082 262158.3290 2431222.4290 DL-?-Leucine 95082543.0900 3379166.0160 2801884.5900 83938108.0200 2383129.8250 1671967.6970 52600760.0900 119380346.0000 2398480.3130 53120500.4800 57796402.9300 12087622.0100 109242578.0000 105528392.6000 55084.7893 1061726.0560 1795451.4040 1029354.3170 DL-Phenylalanine-6C13 1025309027.0000 1359267.3440 949225.0991 1497983721.0000 2101924.6920 525438.1610 1141021843.0000 1097867242.0000 1771752.0080 1196960975.0000 1141903251.0000 4852091.2790 1475347627.0000 1555716332.0000 44398.7205 140673.9279 423534.7566 2248691.2140 D-Mannose 6-phosphate 27230882.3500 2351176.8320 1061542.8470 11673671.2800 1925993.0810 700974.2443 30680627.4700 32968021.2200 2741841.1050 16888501.3200 18911145.9700 2090813.7870 29298653.0300 30031868.1300 895535.3770 224522.0535 1945004.7430 1112565.8370 D-Methionine 5612174.2760 130583.1273 123135.2779 2895764.3560 115929.5350 118643.8671 10797089.5300 9183129.3670 119516.6292 2760916.5380 2515714.3900 124988.0968 5845718.9380 6237126.8320 51765.1082 47591.1270 50623.4256 50163.4286 D-myo-Inositol1_2-cyclicphosphate 3979581.4760 44111.9265 43658.0895 8786661.6160 43304.6985 42230.0235 5403524.2800 5673562.0720 42734.6289 10153220.4900 10248552.9900 41598.7862 8259925.8760 8343459.3780 10502.0547 17217.0570 17210.9582 19070.1136 Dodecanedioicacid 5746811.8360 625521.8144 1837744.7750 6887757.1730 491980.2967 494579.8457 15936540.9600 16669980.6600 543447.5069 5687505.1610 4892812.9300 1326865.9310 10331957.8300 11474218.9200 129342.5684 262864.5087 232236.6509 224661.4776 Dopamine3-O-sulfate 6888318.8550 302473.5247 324285.8464 16158465.8400 306700.3619 292502.6071 7814794.8880 7309970.0410 275922.9147 14028308.8500 9550275.4600 293884.9630 12803707.7300 11630958.4300 73648.4172 146184.6833 124661.9394 110446.8485 D-Ribulose 5-phosphate 15431594.7500 1288196.8350 387480.1548 18852574.7700 1799013.4470 359594.8786 33391138.0600 43910036.9000 1861288.4470 34998888.4400 36277655.8800 2177250.5810 56298755.4600 62573001.2300 341238.0469 163897.3729 83918.9042 717012.0555 D-Threitol 1084522.4740 140463.3974 146729.7060 1533393.3860 137642.1485 134896.6734 1431215.2660 1481814.0540 128897.1282 1304812.9180 1269916.4000 137342.9874 1559257.4680 1662530.9100 56065.8928 62399.9616 56847.9261 54190.4578 D-(+)-Tryptophan 43637386.9100 86658.3958 98732.3971 33662899.6300 100014.6498 86656.4603 70470526.5300 66476154.5800 80775.1321 34236221.9500 33696201.3900 84238.1086 59386806.7000 59917984.3300 30549.1091 39347.6759 40735.4386 33380.2164 EDDA 1327843.9900 96087.7183 95080.1604 599921.4330 91591.7951 88645.5790 2593850.4030 2754417.0510 87153.4224 481002.6989 438580.9148 87074.7576 2322614.1900 2360964.9450 23008.7446 37160.8847 37834.4508 35442.9947 (+)-exo-5-Hydroxycamphor 1210574.3570 199792.1366 116930.0245 1390963.5270 105379.6849 177844.4495 1517342.5140 1513656.5260 228760.3022 1551276.8680 1307630.4580 171703.6691 1527406.2850 1432431.5140 17962.8600 65139.2186 133984.0919 101115.0326 [FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 546592211.5000 4169623.3340 2514537.6740 1411542876.0000 4686919.5380 2265276.6850 1013909578.0000 957974657.2000 5447782.7950 1716890457.0000 1700377688.0000 8627253.3850 1613948365.0000 1633341136.0000 123913.4197 8696449.5790 3016756.9470 4657942.1050 [FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid 976080.4582 34505.0284 36864.1091 912236.7072 35710.2845 34095.1945 579489.4322 441568.0521 32591.7323 1177271.7210 1082607.5840 35137.3326 1288327.0490 1326262.8210 8946.0803 15922.7157 14639.5970 12069.2900 [FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid 293394.4843 52674.3239 54595.5334 448911.2527 51410.1055 51652.8991 211008.8381 363809.4699 51351.0815 268643.4754 669492.9913 52283.4902 476366.4033 481660.3636 12974.3362 23926.2135 21828.5990 18443.5010 [FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid 78410.6629 200834.7154 71740.4564 1514905.5820 163105.1411 77092.5519 1487060.7100 1489008.1420 119129.4830 1277628.8590 1374739.0720 65033.7658 2160491.2800 2082756.2800 45690.4105 63361.5440 66908.5815 42279.2702 [FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid 733363.9415 42754.7380 43859.9504 904761.3621 38248.2730 35050.3433 591459.6500 746572.7876 40426.6483 652049.3589 438770.0359 40522.9405 627271.4912 748093.3042 12107.6479 20828.7684 20599.1829 18241.0491 Fludorex 40362324.3400 177674.5260 178049.0188 38040280.3600 180635.3744 168997.6153 36030957.1400 34703440.9800 177483.5277 35128824.3700 33965381.7900 188211.3101 41074698.4100 40873078.5600 77772.8176 79364.9707 70450.9291 77353.7324 formyl-isoglutamine 1177805.2010 58800.6911 36160.6829 1077488.0520 35849.0236 34895.5135 2896319.4260 2866185.2390 35803.6074 1684714.7160 1572207.4920 35658.9099 2126187.9070 2119309.5300 13301.2860 35700.5223 37949.4977 16182.0095 Fortimicin AP 1131328.6280 48110.0548 52559.8110 2400759.5090 51358.1782 48511.6615 1756863.9560 1715353.0950 49127.6517 2148640.6210 2064338.1440 52111.2249 956135.4576 828601.8758 22075.8318 19468.5906 20184.8635 21381.7440 Fumaric acid 65582308.1900 2306141.1390 2065915.3090 62715293.6800 1994809.2370 1568220.4170 99624441.2400 100457558.3000 3826535.1140 77602593.7800 78776683.3100 4711260.5550 84861450.3300 84572154.3000 927745.8864 1296316.7990 1262317.8990 642402.7747 gamma-Glutamyl-gamma-aminobutyraye 4564937.7420 67281.3876 66110.1913 2604886.9880 62284.7885 61785.3313 14943607.0700 13276777.4400 61634.9888 811535.0623 717225.4085 64736.6525 9171178.2090 9391676.1840 21252.8728 25463.9574 26134.6612 25185.2619 gamma-L-Glutamylputrescine 1915584.9810 87118.9298 86103.5116 1790303.5870 86403.6686 83259.5221 3803190.0650 3765967.7130 81121.5084 1558050.4350 979619.6238 91076.4967 3215786.5260 3279381.1400 28242.2490 35571.7956 36066.4431 34630.3703 geranyl phosphate 2045633.4390 161254.7876 161594.6718 1969995.1560 166749.3494 154691.5395 1795033.8350 1666226.2070 161081.4404 1664600.8740 1641261.4140 169619.1721 2081112.7200 2006894.3510 66797.7213 70146.1560 62267.5448 68368.5376 Ggamma-L-Glutamyl-L-glutamicacid 1234958.4140 51207.7117 49367.0402 302338.0009 52777.2665 49678.7867 4477406.3160 5018067.5240 51078.5442 246248.3908 211304.6437 51321.5485 3450052.4700 3534943.1730 12850.4932 20649.4786 22013.7386 20605.4712 gln-asn 3119699.9520 70365.7732 70924.4445 109609.0204 73176.4507 69943.5542 4288663.3150 4094426.5590 68350.0066 42869.2213 41525.0883 66451.5717 2033726.4650 1914992.8870 17876.5584 28869.3814 28622.3462 27794.5240 glu-asp 861822.2713 46526.4800 46107.7422 720730.7248 45520.8575 44600.4653 2124995.2400 1908920.3500 43705.8351 869195.1022 814043.3845 44290.8401 2742356.8720 2803912.8490 11906.8347 19178.5202 19108.9557 17594.6423 Glucose 1-phosphate 51472040.7700 25465705.6000 9324429.9640 74456214.6700 25125539.1200 9182701.4640 77500621.0100 81528257.7800 28289574.8100 100029891.2000 106949895.3000 28466698.5600 99485973.5600 102858110.5000 2696558.5770 3434893.6630 4801279.0360 13200176.0600 glu-ser 1946142.3670 89338.5444 91054.0869 934779.1699 89250.5256 82773.2505 3985318.5650 3986127.7680 92554.3504 876746.4098 690706.9427 89211.8483 2475480.8660 2603731.7390 21652.3449 35816.8862 36515.1005 35232.9835 glycyclamide 1385277.0910 101646.9759 98984.1121 730365.4299 96801.0888 90227.7312 1921670.5230 2009030.4880 91113.4484 149853.2363 150195.5420 92021.8336 1649932.3750 1792114.6050 35779.2117 38218.4789 37034.3059 35021.1710 Glycylglutamic acid 3913103.3270 69591.6094 70927.9571 3312503.4520 69991.2543 64911.7031 7131818.9120 6700196.6350 114862.9280 3505921.9310 3302271.4340 68908.7463 4879453.1220 5060486.7770 17113.5463 28308.8942 28860.7477 27847.3901 Glycylglutamine 4044827.0210 70539.6486 72465.8225 961074.4419 69206.0359 66451.3748 5947269.7390 5653525.6310 64685.4430 664481.9890 697496.8298 67018.1299 1433396.2510 1441981.4320 16269.3613 28487.3485 27882.0862 26035.8367 Glycylglycylglycine 4945082.9730 80972.7508 83209.3158 496467.6653 79050.1500 79847.4873 4749543.8090 4314651.8500 78057.0583 500490.6579 520128.3523 74352.6050 1823166.4820 1753759.1090 18957.3284 33398.3227 33304.4977 32859.9757 Glycyl-L-leucine 4428915.7520 48103.3001 51237.7972 5631361.3690 46525.9364 49033.8875 10322554.8700 9338808.9780 49145.8172 636748.4379 714972.6654 51645.7395 7167397.7180 7192983.5990 19663.1800 19742.3755 19868.5626 19377.2197 Gly-DL-Phe 1026895.2900 38249.4584 39328.0980 898279.6787 36968.7939 36593.0740 2821645.2140 2815725.3650 37530.1026 79244.6681 82110.3432 37786.2570 1755565.7810 1887908.8260 15597.1669 14535.9843 14349.0647 13887.1959 Gly-His 5023778.8470 138244.3007 132421.4709 2396213.9470 130772.9803 126802.7862 9374662.0240 9301699.3520 128234.2813 1999572.6180 2050460.2450 134449.2389 6711866.8260 6937885.3480 44084.6857 53943.3177 54768.6109 52819.2387 Gly-Lys 3270150.0620 346833.7551 109421.3763 2174394.9570 111376.0049 105760.8294 4825511.6500 5142542.1460 1075719.1410 2063430.2030 2557041.2200 126288.3659 4234954.1700 4298369.5020 42726.0658 42800.7199 43125.2756 44328.1684 Gly-Ser 2452720.8110 100348.4724 101765.5033 1798613.9800 99055.2070 96178.3306 4116077.2700 3918020.6610 96573.6150 1737043.9320 1837270.1160 94630.3585 3629048.4790 3659388.1590 23944.4258 40853.5273 39406.3714 38485.5907 Gly-thr 12821735.9500 73338.8196 72305.2174 6139346.3760 74403.8870 72713.7650 20897077.5300 20357204.1700 74392.1894 3338366.4370 3350136.5660 69996.3928 18605858.7700 19271505.9600 17935.8397 29402.6447 29419.5827 28666.8890 Guanine 14024352.8500 129729.3435 84957.2730 57149839.3300 81439.9775 80332.4285 9871943.6750 9514638.6300 212056.2679 32249335.2200 28541843.5400 275404.1629 34961776.8200 35064026.3000 35581.1837 222078.6794 1014802.2860 813724.2701 Guanosine 18517316.7100 92713.5545 89367.2654 27107047.4100 91048.5452 87233.1071 26454053.0400 25791058.5200 88999.0888 33423477.9500 33701722.6700 96802.2657 32980753.8700 32479231.8900 36445.9124 36987.4013 36471.8275 38246.3263 HEPES 3644213.6580 65042.0253 68506.7426 605012.8378 62370.3713 61385.4320 4716662.3480 4341663.6320 60626.3033 408301.8644 427941.9925 63717.5684 3385667.5520 3504302.6310 22656.3699 24767.5078 25669.3610 24756.0257 hexobarbital 886021.6788 37988.4291 40705.1168 531833.0644 38419.7447 35246.8610 2709264.2950 2658131.6840 36138.4120 18586.4820 26582.0887 36269.2065 1703938.3120 1785638.8960 13544.4684 14293.0374 16221.1946 13788.3887 his-asp 2826184.0310 46089.4213 45513.2915 5442981.1960 43561.1522 43699.2399 3790874.8280 3514288.4490 42356.2952 4934402.6120 5130270.0660 43094.9921 3891813.3980 3927990.4060 11896.9682 17780.0966 18195.6479 17560.0546 imiquimod 6136228.4420 3522426.6890 3752064.9450 6786600.3890 3986372.1030 3509275.2580 5810332.1790 5018585.6760 3612043.0620 13524497.7800 11478754.8300 3756264.1700 7494641.8570 6676973.2160 810535.6500 1509013.8500 1588977.4420 1538286.7950 Inosine 660397417.3000 256697.5150 235531.5693 857567680.5000 245717.2430 185358.8410 935740282.7000 916271995.6000 403853.6033 986190240.3000 1021563672.0000 1250851.4820 1023750579.0000 1067986772.0000 80950.1969 884579.6074 847235.1881 1406781.3040 Isopentenyladenosine 135204.6325 45092.2786 43293.5152 296170.1382 44284.3729 45293.7973 153550.5722 164699.2244 41514.5935 165567.7427 187750.6891 43824.5543 290472.7087 248068.3010 10109.0288 17652.7656 17465.8182 13506.7564 Isoxanthopterin;2-Aminopteridine-4_7-diol 2514345.0140 104284.5080 107837.5415 5053693.3550 103781.6111 98317.1839 431326.4896 429151.4076 94546.1086 637975.6055 752932.5249 94097.3505 2661715.3650 2683283.2070 28220.7572 42889.9348 43909.8025 39564.3963 Lasmiditan 107782.4278 37395.2934 37561.9671 39578.6252 33685.6375 34716.1753 130902.2575 189114.2450 37297.4726 31708.6047 34806.1640 34524.6774 191372.6484 183092.5839 8494.9255 16214.1499 14865.7620 13163.9733 L-Carnitinamide 1642038.8360 212118.8461 211883.5327 3027641.8490 214403.6327 205986.5799 4992149.8620 4831380.9290 203000.2423 4026583.3050 3973724.7720 219952.6036 4833770.1410 4980242.1670 82670.4424 84152.0955 86884.6470 85770.3422 L(+)-Citrulline;2-Amino-5-uredovalerate 16498080.1700 245157.1270 242586.4552 11454309.4200 234187.5608 232296.3795 23269802.9500 22403319.8500 631833.0203 10780984.2200 10867563.2100 225091.6738 19653558.0900 20038388.1500 59435.5170 96885.2127 96432.2455 403258.9337 leucyl-4-hydroxyproline 516785.4257 154807.3434 161713.5596 532683.3488 147292.5310 146373.4380 1579364.6150 1745603.8940 142059.9413 163976.7309 216730.5900 153744.9124 1289660.2230 1404149.7060 57904.6497 64446.4529 58712.3309 55967.7072 Leucylasparagine 622183.5442 54916.8568 57362.3500 194923.5745 53554.0807 52033.9725 898517.2422 923393.0041 56563.7820 27965.1749 29009.4587 61482.2848 670065.9506 787923.2691 20641.7729 23209.8840 22851.3502 23347.1854 Leucyltryptophan 492075.0985 62109.4150 59135.2594 669721.7823 64353.7287 57749.0305 1025884.8420 749316.1332 55673.1072 354033.8746 272547.1980 53101.8981 981324.7830 972775.7897 22718.8105 24261.3295 23515.7607 22036.0383 leu-gln 693203.5848 110877.0557 109947.6168 243541.0510 108959.6824 103578.7043 1528586.9790 1143836.5210 109060.1918 57613.8375 52655.5999 108015.5199 763590.7498 715237.6046 35910.2548 44025.5158 42773.4530 42649.9870 leu-phe 33463917.3600 69439.2687 66419.2398 59472342.5500 68651.6068 63989.7629 35538108.9600 35365721.0400 62243.3788 56568585.1200 61545428.2500 59912.2902 61810810.9300 63909919.2400 25218.4914 26930.7290 26103.1275 23546.4912 Leu-Val 6805903.7050 79940.5144 82664.1339 3314420.5370 79343.2664 75165.5947 12939549.5300 12093500.2800 72475.4300 815806.3077 875557.4268 72280.5717 8674469.0370 9086306.5570 21501.0811 32677.3643 33454.3902 30143.6735 L-gamma-Glutamyl-L-leucine 2096977.7750 73471.2182 74333.9515 3504106.2750 71807.7619 69308.4608 10475489.3200 10217316.4400 67898.6735 787581.4505 810915.5265 70751.5427 9661022.7900 9899397.3220 22661.4229 29039.8568 29054.6001 26868.2333 L-gamma-Glutamyl-L-valine 5893378.4140 68860.4239 68283.4325 5370007.1750 65985.8550 65453.5376 25703136.2600 24319657.6100 62150.4902 840730.7755 553622.2865 64224.6071 21466698.5500 20800569.8800 15643.3581 26318.2515 26059.7723 24831.7185 L-Glutamic acid 497677246.0000 17918737.5100 10288977.5600 644519118.3000 16717330.4300 8425111.0900 872001408.1000 854009545.9000 20611422.9200 830743333.5000 827415993.1000 19106514.1800 849626900.7000 869693223.2000 1084049.2300 5632857.9990 6541794.5510 7832841.6900 L-Glutathione oxidized 10354891.3600 3889424.8670 1335629.1280 9424980.6400 1020247.3390 883199.3825 15978934.4000 19019482.5300 5778380.3260 12428469.4200 13680693.2700 4018469.2350 16187776.7500 16729205.7600 571472.6357 174224.4442 1704790.2660 1956923.4600 L-Phenylalanine 129808723.1000 485337.6884 211540.7654 121553484.8000 285247.7361 156394.1810 255229182.8000 241988529.2000 273265.7650 134918150.3000 125854551.7000 249976.6625 199174144.5000 210612883.3000 23095.3863 130260.8045 92694.3978 264120.2107 "L-Serine_ anhydride with 5′-adenylic acid (1:1)" 778015.9880 94607.3785 95038.4818 1105299.4290 96792.1048 89930.2969 1392128.3170 1254851.2450 90860.1587 1763899.1650 1812111.6920 95972.0116 2146423.6170 2198718.8560 38309.9909 37212.1663 38242.1708 35636.2666 L-serine phosphoethanolamine 40388503.2300 1378973.7770 219303.5296 52325595.9200 1498038.3680 213007.5850 79680073.0200 79197803.2700 2183665.1490 63949858.6200 65334322.7800 1886637.6660 86469173.0200 87702147.1000 165831.4558 124956.4878 89304.3545 881817.4229 L-Threonicacid 11145421.7500 154397.4131 214115.2291 12671248.8000 314884.8798 207861.8159 14463598.1400 14486115.7200 385153.1289 15037749.2200 15039376.0000 140523.5113 15118628.9800 16595440.2900 898169.9555 62231.1096 159340.2167 56644.2672 L-Tyrosine 5107235.5430 64704.4076 108495.8127 3299916.3380 77915.3162 75492.5210 10413508.5600 8136593.0380 59220.9181 3856014.1260 4706301.0610 61932.0499 6964614.7770 6523750.7690 25517.3963 34300.1781 39882.3430 32461.1426 Lumacaftor 622929.4159 124345.4798 121024.6671 446316.8058 121444.3897 116355.1974 803034.9415 673267.9181 120526.0678 462236.5351 494339.6971 120811.8404 636599.9057 705852.2103 50764.6297 52091.7340 51982.8009 51140.5160 Lysergic acid diethylamide 627657.2060 60723.6364 63300.5537 1174941.2050 61793.0419 62592.1136 681603.9347 706629.0456 59672.5745 983100.8798 791386.3367 61906.7672 345031.9687 311853.9642 15306.3123 24271.2006 23620.9663 22702.4254 lys-leu 189577.9743 68509.3288 63344.2030 262328.9133 63877.2725 59653.8809 491899.6698 457531.9958 61417.9977 37594.9900 42884.6878 65166.1684 218128.1129 232331.1944 15943.8149 26501.8959 26052.3769 26686.0295 Lysylvaline 585703.4824 77440.2324 77150.7183 303746.7671 76924.5739 73095.9838 1438899.3180 1193011.4060 77292.8626 135519.2347 97021.4022 75793.9366 768234.0763 745690.0845 23714.0494 31559.8615 31486.9438 30859.1818 Marimastat 88576.4234 45655.7279 52608.2942 860474.7244 49439.0810 44526.1826 227535.0526 497899.5251 43308.7511 24939.8895 25946.5159 46833.5379 194785.3498 232631.0256 14329.8538 19980.7385 20682.3158 19489.0727 mebutamate 3250810.0600 48150.7876 49333.5723 3374388.0830 50475.5596 46317.4584 9223779.6330 8602143.6640 49176.8868 1005195.8160 989261.6720 53658.3888 7441612.4020 7410382.5850 20886.6953 20746.3904 21293.4624 21377.8672 meglumine 473921.5845 43213.3561 43154.8826 849808.9038 46480.5757 40872.7608 720161.9446 586778.0122 43599.2182 872181.1764 808014.9978 44040.5893 2385995.5930 2385075.0470 18820.1876 17335.0064 15461.5329 16373.8641 Metanephrine 812304.0245 60673.4370 56865.1489 1025262.0210 116736.4436 36688.6484 744389.0446 625923.7401 37811.6722 839734.6675 742559.2103 39958.7523 728978.4626 743590.1150 9406.5723 17021.8674 16966.1073 14864.4578 Metaraminol 74511896.8900 1159257.5270 1147923.8300 71254400.3900 1087605.5790 1159148.6210 60415399.1000 57390889.1500 1048394.5420 60831405.8400 59336470.5100 1041823.5570 84216337.5400 85559514.7400 287111.7634 564901.3130 468880.1405 415231.4622 Methionylleucine 23287650.1000 385613.9814 375955.2928 24234140.9700 371352.7744 362312.3805 15281267.0700 14090645.6600 359027.1296 19393380.3300 18074050.0700 382886.0377 18503971.1600 19072831.4000 129601.8295 154025.6356 157497.7925 151489.4489 "Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1_3-benzothiazole-6-carboxylate" 2727610.1990 215250.0003 211595.2574 1748255.2950 214871.3303 207052.3690 3798411.8300 3172979.0820 207589.1535 1708331.9790 1612210.6270 215644.2408 3495543.0170 3372620.7990 77183.0778 87412.5323 88628.0569 85099.1163 Methylsuccinic acid 138884337.5000 6680431.7440 5249860.0400 60692518.8400 5200902.4160 4844903.6360 72467996.6800 96451596.2200 4705748.0670 20842706.1100 25358913.7300 5119463.3530 117223351.1000 115966953.3000 930023.4786 1978365.3320 2004762.7090 2088278.4310 MFCD00020424 5426914.0470 115919.1768 119003.8810 5898951.3480 119349.9435 115078.7378 10080482.0200 8977162.0480 106608.1493 2034411.8210 1782112.9070 107409.1270 9873309.8620 9800302.1960 47027.9364 51019.4573 48007.7686 43412.7513 MFCD00025555 1301436.6230 51427.9382 53198.9588 861459.5310 51917.6308 50107.3872 3222682.7810 2988171.4610 51981.1455 99661.6383 91901.0832 55418.9952 2217434.4780 2308874.2560 21724.1940 21983.3819 20731.2896 21580.5053 MFCD00037215 487295.5627 64900.1915 67438.3906 56035.1799 65833.2843 63616.8192 1149109.9460 1166823.9810 63262.6569 38481.8040 36998.7824 62399.6786 645094.0646 651967.2194 15903.7048 26555.1376 25694.7317 25327.3889 MFCD00153469 1972302.0580 42327.6716 42719.3766 2992496.4490 41665.4202 39780.9937 2558171.4180 2328952.5460 38831.8697 2472380.3870 1876226.1480 40488.0043 2843509.0890 2826634.2860 56881.7815 35048.7213 16752.7113 18963.8772 MFCD02728197 627501.8116 36995.2441 38918.8393 484926.4796 35813.6229 31838.3550 1061650.8670 950937.9216 33468.1376 188639.1904 232477.3396 35586.5963 999095.5940 1111897.5610 12447.4446 13647.1766 15488.2059 13165.3314 N2-(D-1-Carboxyethyl)-L-lysine 2331408.0240 111102.6334 124113.9954 1600444.5600 113410.0301 119039.4634 4549676.9880 4488472.0830 115489.0823 380746.7736 383000.9454 118607.9860 3429372.9240 3418830.4070 33777.6844 52334.9739 45973.6094 51767.9549 "N~2~_N~6~-Bis(2_3-dihydroxybenzoyl)-L-lysine" N-[(2S)-2-Hydroxypropanoyl]methionine 1583541.4070 44954.1675 44027.1617 1651372.0020 44720.2718 41602.1170 1082565.7060 1008104.6120 42533.0327 680644.6222 609712.3519 42659.7070 1972455.4730 1851540.6080 13694.0469 17491.5068 16874.6029 15448.4197 N5-Ethyl-L-glutamine 1493787.1240 89247.2370 88393.1313 1086664.6360 87263.0859 85502.7736 1037465.5940 938366.3295 85495.4546 371746.4401 465873.6890 84288.7164 1194468.0400 1199220.4400 25264.1377 35614.7613 35654.8414 34854.8488 N5-(L-1-Carboxyethyl)-L-ornithine 7553386.9480 75065.0321 73631.5560 5198241.9900 73933.9383 72359.3609 11189843.5800 11835754.6100 71200.4814 2673764.2150 2502216.5710 74678.6357 9569499.9970 9649277.4360 22801.2916 30599.3289 30752.8843 29258.9399 N~6~-(5-Oxo-D-isoleucyl)-L-lysine N-(6-Aminohexanoyl)-6-aminohexanoate 5535751.2370 94829.8106 97390.6119 2834050.0900 99289.4987 95476.9832 8930422.8420 8780155.4970 87834.1475 484091.4345 500974.5208 91127.3959 6090668.4130 6306359.5550 41413.3188 39591.6646 38735.6045 36107.5490 N8ONU3L3PG 3006731.5390 34568.9375 34793.8296 3780733.5370 35608.0497 30924.8476 1695464.3830 2438905.5350 33607.6109 2014294.3620 974521.7547 30363.1521 2862466.9240 2853813.6500 8370.0394 14025.2346 12472.7062 10627.4534 N-Acetyl-1-aspartylglutamic acid 828547.9543 51960.9099 53993.0632 3930430.7430 51749.4966 49267.7579 4543637.1640 5552758.2850 50649.8539 12488855.1200 14632398.8200 108578.0402 26527746.2900 26813358.4000 12472.1987 20825.3961 20150.6380 21014.4771 N-Acetyl-4-O-acetylneuraminate 806939.6737 227222.9503 233666.8754 1060011.1170 236535.2214 234942.5297 982537.9883 944518.9328 226157.7704 1490690.7350 1387401.6380 218345.1987 1407422.0230 1324024.4990 70776.3304 93284.3229 88963.2798 89898.4412 N-Acetyl-beta-D-galactosamine 9876075.4880 53014.7667 57918.1655 4081820.5230 56087.5128 52978.8738 8550452.7660 3312102.6210 54136.1053 1416105.4500 3228788.9770 58059.9739 3755565.1630 3802462.0570 25383.4030 22385.5248 23209.1152 24585.3216 N-Acetyl-L-histidine 753768743.8000 2258848.3390 995033.3118 985411238.8000 766196.2396 555588.8916 1173799073.0000 1088763346.0000 1551459.2600 1246944523.0000 1250495071.0000 3591016.6880 1158169405.0000 1212875691.0000 311047.0955 5067763.6750 2298164.3430 3073485.0220 N-Acetylneuraminic acid 84906356.1500 13848174.9600 3061839.7890 96255365.5900 15793483.9900 2705190.7240 115923722.5000 131884381.6000 23189791.8700 143329696.6000 130815419.9000 23575073.6700 137172484.5000 138610901.9000 358447.6487 4518655.0550 3297529.3820 11297444.8700 N-Acetylneuraminicacid(NeuAc) 2338299.8960 146080.7366 63100.7924 2176039.1410 84718.4085 62340.4234 4014605.3990 4982780.9840 59484.2623 1481332.3150 1962685.3830 61596.9146 2848776.2350 2835423.5330 15754.1319 24981.3076 24312.0493 23366.6344 N-Formyl-L-aspartate 914015.8219 187747.3544 220586.1591 1833815.7770 219870.4656 267519.3351 1707540.2190 1581715.9280 385321.9336 2422421.1310 2818846.4890 244863.6046 2771537.8130 2916386.6280 13397.0701 79827.9223 133524.9855 123281.9216 N-glycoloyl-D-mannosaminolactone 1203145.7860 115742.0204 116574.4019 2555556.5540 107531.5639 103783.1512 2305251.3750 1915529.1230 104444.7657 3024996.2090 4523217.2050 116421.5022 3886154.2550 4727470.2140 60540.5054 66353.2638 62955.3658 56340.6127 "N_N-Dihydroxy-L-valine" 2975445.7010 267360.2977 263575.7667 3611358.0580 261873.7212 266943.4277 2933080.1170 2833803.9390 250998.3913 2860359.6930 2594547.0750 245484.5911 3746069.8340 3756603.7390 68226.7918 126987.5962 107365.1081 96118.4839 NP-021698 1779547.1330 57008.1387 58551.8470 3029064.3030 55451.1819 55364.4425 6772497.5840 6501402.2890 50675.5403 8208681.8570 11183050.0800 54143.7382 7813969.9180 8332046.1780 25952.7329 25220.6699 25527.4480 21485.2795 N-Undecanoylglycine 12485018.1300 94399.1428 83130.9914 14086460.6200 207211.7387 131574.8863 11808869.8700 13979078.6800 106497.3547 14294228.6200 13935083.3100 55171.0216 16303333.4300 16497134.4100 90429.0795 161853.3085 299687.6791 189584.2476 Octanoyl-glycerone 3-phosphate 789193.5193 55523.1541 54951.9149 476296.5228 53649.6545 52318.2530 2594862.6560 2562258.0510 53789.5661 51548.3055 63701.3224 53410.5151 2469769.0530 2569881.7430 13096.6437 21470.6234 21463.0178 21097.6563 omoconazole 206878.1274 132895.0010 131501.4889 441586.4597 122737.1740 122883.1362 185731.7775 117343.5850 120477.5559 478317.4305 586163.3384 124586.6060 543883.3214 603048.4245 32301.7021 53238.2443 52989.3397 49639.9669 O-Phosphorylethanolamine 392456.6851 65754.6175 58631.2809 425253.5139 69146.9442 57395.0022 436494.2969 360052.0064 88700.7483 500133.0078 379850.7659 66288.7523 349771.9383 375959.8988 15784.6936 24227.1819 24762.0665 40715.7819 Oroticacid(vitaminB13) 3040897.0610 57446.4970 57992.7879 1086685.6010 56005.2368 54790.7806 6604233.4910 6233596.2610 58910.0283 1335804.1370 1199497.0670 63561.0262 4761714.9780 4282913.9710 100305.6675 23843.0222 23771.9309 25022.8705 OxidizedPhotinusluciferin 304485.2999 51003.2180 51071.2572 378525.6963 52380.4225 51100.5962 578469.5250 575224.0009 46888.9411 356795.1875 363299.8877 50115.9476 529586.1543 494624.0871 12310.9317 20215.7998 20409.3435 19770.5054 Pantothenicacid(VitaminB5) 20176643.0000 57649.4518 57571.4443 13169185.1700 59150.8310 55261.9915 26860893.1100 24392452.1000 59335.6854 14327911.5200 13718737.8300 62539.3898 23056511.8000 21780687.2800 25618.9380 24892.2492 23338.9144 22807.2203 Pantothenol 264153.3537 44163.8248 43907.2002 180462.6228 39539.0060 39014.8545 609121.6514 524091.5579 39561.4416 209578.8071 182919.9096 40384.1649 319876.0762 333780.7320 10615.6014 16539.4624 15381.0567 13095.2260 p-cresolsulfatepotassium;p-Cresolsulfate 622789.3179 46131.1714 52058.2386 815702.1403 43041.4996 45718.9209 1577393.5790 1109587.8580 41573.3955 1419004.0020 1111197.2510 40862.3934 1315826.7180 1286786.9130 11061.8307 19391.9383 17504.5644 15731.2036 Pemirolast 13000844.7100 341283.2851 340030.0760 5417870.2710 321647.0021 319845.7283 18414482.6300 18745150.7300 318474.0669 6791576.7700 6579595.7500 316477.9784 10233390.1500 10247580.3500 75842.9989 157496.3317 142369.0857 122008.8220 Prebetanin 789968.1261 136095.2936 138304.0518 183187.9534 145315.0277 133866.6208 950069.9884 874136.6944 126867.7607 568310.6717 1095659.7970 128895.8451 753682.0222 792501.7878 59052.8836 56708.3804 57724.3909 51487.1773 Proclavaminicacid 1632749.4960 25243.2916 25407.5147 1036609.7710 25112.8000 21698.5783 3024044.9350 3247538.7050 24541.3017 928925.9337 802915.9163 23111.2590 1482734.1500 1654326.6590 5769.0833 9971.4510 8867.6576 8273.8050 prohydrojasmon 525538.0511 30956.2357 32197.8865 668075.4476 30307.8418 34342.2903 1017019.0820 717421.0808 30284.4608 683670.0469 497572.8420 62712.0765 594037.4220 600484.3427 7646.5812 14101.2020 12864.9476 10869.8994 p-Toluenesulfonic acid 2858516.9340 35920.3113 54150.2529 4552988.6110 36713.6407 36751.0984 3776177.4740 2287112.8840 34499.0448 8772346.7350 7047487.1600 33123.9375 5941123.7730 5664207.8790 8707.2246 54802.0861 62103.5008 65741.6131 pyrazosulfuron 118851.7754 76758.1023 75292.2945 293481.2582 76753.5887 75118.9610 688841.4776 628517.8571 72806.3877 520114.9588 551317.7893 75419.6005 592463.5951 543645.5177 22380.9292 30035.2026 30185.9270 28719.5249 Pyrophosphate 5620951.2360 91340.4322 90155.3220 2098710.2930 89170.5310 86039.0500 9092952.3540 13632083.5200 83155.8799 9909484.0810 12328019.4900 85521.0402 21904139.2900 24070765.4700 1837039.2690 36347.9912 37385.0477 35331.7103 (R)-2-Hydroxyglutarate 12270570.8500 4474626.8260 3288044.5730 6960624.7790 3904404.2950 2956303.5050 37018948.9100 14619774.5300 4473241.8300 8033064.9480 21095258.1200 3946082.2830 16111170.5100 14521778.1200 997591.0232 1759641.6470 1982173.0030 1726904.9710 Reproterol 1150837.8040 140405.4335 140701.3725 1222419.7470 143056.2159 132711.6798 1179970.6720 1012802.8700 140254.4991 1351000.1310 1123764.2730 153844.4138 994590.4608 1061606.6500 61241.3204 64311.2240 57087.9753 62681.4723 Ro 20-1724 1533826.6670 95186.6082 100357.4492 1343865.6730 97587.8264 93452.8845 3551467.1060 3454903.2440 92089.9906 166186.9256 150737.3990 87624.9341 1735748.0200 1825070.0980 37019.4421 41048.3379 40483.0737 34506.9440 Secnidazole 8769448.9310 97648.5071 101792.3979 8295829.7940 100329.9695 100008.0786 5753340.1190 7091924.5490 91273.7235 7485369.2520 8494168.2510 100082.7660 8310530.2320 8391012.3130 40489.7446 40249.5268 40829.7093 39362.9484 ser-asp 2251940.7710 76330.9138 76260.0997 1086486.8490 73710.4170 70050.5827 5783862.4420 5751806.0710 72055.6552 951849.0216 1081994.9870 75407.1058 4366562.7850 4421211.8630 17759.7998 30267.2200 30930.7451 30029.6906 ser-gln 4561222.5710 158860.9496 163198.8477 1149035.6310 154894.6591 150913.7475 5787638.2290 5504674.4200 151303.1455 756019.9429 609169.5517 152155.6719 4111232.3820 4246819.6280 36806.5376 65652.1486 62582.4746 60601.5061 Ser-Ser 13901793.5800 113675.6388 116779.6952 6055537.4260 111362.3726 107126.4291 20208826.2100 18943969.4000 232801.3756 2858204.6570 3024341.0640 108207.2858 15895912.5800 16485538.9200 26219.7743 46768.4448 44581.7093 43170.5321 ser-thr 42971602.7700 101549.1584 100504.3895 29378515.0600 99393.5776 96926.9679 75693795.1900 74634152.9500 259234.0550 27557724.7300 27200321.4900 95478.1430 79416262.1400 81459430.7900 25014.3380 40400.0717 40360.8760 69756.0474 S-Lactoylglutathione 2583717.5720 127050.5424 129198.7292 3615913.5330 123141.9449 120085.9817 5153024.7160 4847057.5320 123083.6694 4026729.6190 4463358.3060 120457.6944 6211878.9810 6496810.8600 31101.5966 50231.4604 51141.9395 48689.0977 sn-glycero-3-Phosphoethanolamine 37356543.3700 745408.4673 368066.3461 54270262.6600 691233.2254 252288.0541 49413718.6100 47678574.6200 652917.5876 74856016.3000 71466604.3300 1017178.9490 74211555.9400 75845919.3800 19621.7356 698416.5564 411638.0680 545245.1982 Streptamine 4-phosphate 2389108.6210 171486.2433 169688.0705 5977053.5700 161923.3375 162115.9010 7775253.1620 7500851.3260 155104.7864 9125517.3050 9869780.3610 157087.8529 19962972.8100 20371700.5800 41641.3211 67879.0806 67561.7257 63291.2553 Taurine 542693133.8000 2440851.4040 1597844.8050 519980499.0000 1165958.8150 1235025.1300 535178651.3000 603485544.4000 1622853.9520 505222489.9000 506015700.7000 1963923.8710 515458399.8000 508203924.6000 394589.1096 1001026.0570 2826042.0950 3184835.8220 Taurolidine 1023332.9480 50033.2407 53104.8574 791257.2235 44516.6036 44932.1796 618353.8921 643107.2029 47699.6294 777052.7182 1376755.6260 51269.1536 2247666.9330 2533779.8700 18513.8265 25161.0508 25444.1570 23318.5832 theodrenaline 166528.5629 58794.9150 60314.7670 402279.7247 50606.0137 50293.1829 99921.0027 91316.9437 58641.1157 134330.1460 169477.0880 58318.2206 321058.1177 375515.8081 15195.3934 28197.4065 25852.4768 22892.9614 threonylphenylalanine 2753154.7330 37662.9170 38472.0998 3718736.4010 40839.6746 37027.5643 9039559.2640 8642755.2840 36932.0095 594952.4207 622148.3170 36595.2617 7273244.9240 7616722.3700 14364.2566 15771.3446 15835.5403 14301.0690 Tilnoprofen arbamel 693974.8131 69416.0184 67720.4174 370200.3053 66117.4157 67111.2056 351099.0074 370291.8535 64980.3706 268824.5859 211687.9355 65397.8655 299326.5788 319187.2173 19709.9032 28952.7282 29113.0427 27662.7598 tolpyrramide 1405846.7880 108301.4917 112897.4612 1378237.5210 112571.8450 112210.6782 693799.8592 727940.3333 106426.9074 1092759.3180 1218868.1470 109946.2167 653417.5096 565112.2023 27222.6637 43521.0143 44148.3542 42562.3748 Treosulfan 2973677.1290 98829.8527 104094.4104 2836831.4310 97468.0086 92071.9185 2589533.5630 2452486.1320 92218.7664 2517415.5580 2564337.8160 97621.1212 2116080.1970 2438782.4960 38086.3407 148749.6337 77018.7686 59014.6343 UDP-N-acetylglucosamine 3943966.4240 57300.9012 59033.5099 3089427.5750 55562.0070 54400.4671 10365298.8900 10552572.9100 55378.2000 3810465.1230 4022662.9110 53386.7917 10400567.6500 10787854.2800 13537.9458 23850.6541 23783.6511 23466.2058 Uplandicine 18138633.3700 2663943.4100 2944070.8280 20949481.4700 2605546.8130 2587766.3840 2645284.1770 17512629.7000 4456971.4680 22286549.1900 15331031.0200 1545734.3750 18736577.0500 20499061.9300 32099.9214 1052403.8270 723845.2945 1855745.6390 Uracil 1456396884.0000 29733679.8400 27534989.3000 613818626.5000 26296433.6400 22701898.3900 2091305911.0000 2075780220.0000 28542511.7500 841410786.0000 878256317.2000 27332435.4600 1206868432.0000 1249360947.0000 5328544.1170 10830587.7700 11798330.1300 12830148.8200 Uridine 274697934.4000 448673.5225 472003.7065 173223297.8000 445276.1138 441080.5905 370829005.9000 365210684.5000 421995.7283 169293107.9000 181035441.2000 412379.1657 295657228.4000 303428821.4000 139209.4014 212009.7699 183038.6332 164009.1382 Uridine 5^-diphosphogalactose 2258872.6950 74793.3203 78845.1839 3421770.7100 73068.4098 67964.6691 4381836.7630 4337248.1000 66475.6167 4238263.9080 4305303.8180 70572.1555 4755245.6920 4832743.0110 17832.8789 30940.1960 29700.4133 28652.2973 Urocanic acid 11249293.3700 7360588.6060 7192080.8100 19632442.2800 7247557.5830 6962029.1520 24247026.6900 23566992.3400 6751198.6370 39911362.4500 37984460.3300 6991124.0010 26255624.4000 25961405.6500 4449984.8020 2916751.7980 2920331.6360 2890201.8730 Val-Met 1246308.6480 36400.1200 37182.1717 748799.7977 38703.6710 35090.9424 2618221.8000 2499487.9620 35693.7190 160617.1985 275360.0850 36022.6553 2039716.8180 2150727.1640 13575.7869 14905.6383 14966.3102 13516.0678 Vorinostat 930235.6439 69431.8547 69553.4616 979016.2745 68421.3132 65470.9534 2504420.6980 3020738.3740 63106.4159 98280.8091 107701.7608 66244.2800 1521773.5020 1624538.6070 19684.2993 26465.5677 27723.7134 24788.2705 Xanthine 695113293.8000 212608.9430 162164.7823 589008047.7000 156818.1285 155839.5966 1031486401.0000 966250106.3000 254969.6760 716202652.6000 691387738.2000 602277.8098 960797535.2000 978103189.3000 61266.0437 349932.5437 574349.5518 824398.9879 Xanthosine 4776325.1450 101727.8060 99998.5373 2535122.1170 97618.6420 95244.9169 7392022.5870 7292864.1840 89668.7904 3886533.8080 4201357.3090 93495.9107 5723419.6320 5882845.0510 36136.9174 39773.2318 40328.5803 36122.1914 Xylenesulfonate 21219375.6900 218673.1256 268468.1882 12963397.0000 123017.4368 214369.4590 18131598.5900 14486944.2100 260891.3880 9022067.3320 6638775.2330 197787.9202 18908657.9200 19363494.0000 638384.5189 249035.1901 182446.0534 173701.6204 Zalcitabine 36871404.1800 107798.0427 73875.6636 53247949.6400 74179.0484 72599.2509 133770996.5000 130790231.8000 79427.9997 115600554.0000 116820056.1000 183758.2773 108339253.9000 108662380.3000 42446.4333 355223.8924 250673.3842 234525.8849 Zonisamide 55657323.0800 65266.2259 63394.7139 6893916.9840 64082.8177 64155.5555 12668018.5200 12050819.3600 61374.4132 7448665.8870 6519726.1520 58780.3779 26395830.7300 24968495.0500 16088.8108 26638.7476 27730.4745 25136.6745 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 10-hydroxydecanoicacid "1,2,3,4,7,8-hexachlorobenzofuran" 1_2_3_5-Tetrahydroxybenzene 1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid 12-Hydroxydodecanoicacid 1-(3_4-dimethoxylphenyl)ethane-1_2-diol 1_3_5-trimethoxybenzene 1_3_7-Trimethyluricacid "1,3-Nonanediol acetate" 1-(4-Hydroxyphenyl)-2-aminoethanol "1-(5,6-Dihydro-7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-yl)ethanone" 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 1D-chiro-inositol 1-Deoxy-D-altro-heptulose7-phosphate 1-Deoxy-L-mannitol 1F-beta-D-Fructosylsucrose 1-Methyladenine 1-Methylguanine 1-phenylpropane-1_2-dione "(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol" (1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate "(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-2-ene-5,9,12,13,14-pentol" 2_2'-Iminodipropanoate "2,3,4,5-Tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one" 2_4_6/3_5-Pentahydroxycyclohexanone 2_6-Diaminoheptanedioicacid "(+)-2,7-Dideoxypancratistatin" 2-(acetylamino)-4-(methylthio)butanoic acid 2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine 2-Aminomuconate 2-(beta-D-Glucosyl)-sn-glycerol 2-Carboxy-cis_cis-muconate 2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid 2-coumarate 2-Dehydro-D-gluconate 2'-Deoxyinosine "2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 2-Ethylhexyl sulfate 2-Formylglutarate "2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 2-methoxyacetaminophen sulfate 2-Naphthalenesulfonic acid 2-Phosphoglycolate (2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate 2-Sulfosuccinic acid "3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione" "3,4-DHPEA-EA" "3,4-Dimethyl-5-pentyl-2-furanpropanoic acid" "3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate" 3-C-Carboxy-2-deoxy-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]pentaric acid 3-Methylcatechol;3-Methyl-1_2-benzenediol 3-Methyldioxyindole 3-Methyl-quinolin-2-ol 3-Phosphonopyruvate 3-Pyridylacetic acid (3S)-3_6-Diaminohexanoate (3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid 4-Acetamidobenzoic acid 4-Amino-2-methyl-5-phosphomethylpyrimidine 4-(beta-Acetylaminoethyl)imidazole 4-carboxy-2-hydroxy-cis_cis-muconate 4-chloro-1H-indazol-3-amine 4-Coumarylalcohol 4-Ethylguaiacol 4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate 4-methylthioanisole 4-Nitroacetophenone (4S)-4_6-Dihydroxy-2_5-dioxohexanoate 5'-dehydroadenosine 5-hydroxy-2_4-dioxopentanoate 5-Hydroxy-DL-tryptophan 5-L-Glutamyl-taurine 5-Methylthio-D-ribose 5-Phosphonooxy-L-lysine 5'-S-Ethyl-5'-thioadenosine 5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 6-Acetamido-3-aminohexanoate 6-Acetyl-D-glucose 6-Pyruvoyltetrahydropterin "7,8-dihydro-D-neopterin 2',3'-cyclic phosphate" 7-deoxyloganetin "8-{[2-Hydroxy-2-(4-hydroxyphenyl)ethyl](methyl)amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" 8-Hydroxyclomipramine 8-Oxocoformycin Acamprosate Acetyl-L-carnitine Acetylphosphate Adenine Adenosine Ala-Tyr(Alanyltyrosine) Allopurinol alpha-Asp-ala alpha-L-Arabinose Ambrette musk ?-Aminobutyric acid (GABA) AminoDHQ Aniracetam Anserine Artemotil Aspartyl-Phenylalanine Azanidazole beta-Glycerophosphoricacid Butylparaben C1'-C9-Glycosylated UWM6 Caffeine carglumic acid Cholinesulfate clazolam Creatine Cuauhtemone Cytidine;1-beta-delta-Ribofuranosyl-Cytosine D-Ala-D-Ala D-Apiitol D-Arabitol D-Arginine Deoxycytidine D-(-)-Fructose D-(-)-Glutamine Dhurrin Dinoseb DL-Arginine-6C13 DL-?-Leucine DL-Phenylalanine-6C13 D-Mannose 6-phosphate D-Methionine D-myo-Inositol1_2-cyclicphosphate Dodecanedioicacid Dopamine3-O-sulfate D-Ribulose 5-phosphate D-Threitol D-(+)-Tryptophan EDDA (+)-exo-5-Hydroxycamphor [FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid [FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid [FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid [FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid [FAtrihydroxy(18:0)]9_10_13-trihydroxy-11-octadecenoicacid Fludorex formyl-isoglutamine Fortimicin AP Fumaric acid gamma-Glutamyl-gamma-aminobutyraye gamma-L-Glutamylputrescine geranyl phosphate Ggamma-L-Glutamyl-L-glutamicacid gln-asn glu-asp Glucose 1-phosphate glu-ser glycyclamide Glycylglutamic acid Glycylglutamine Glycylglycylglycine Glycyl-L-leucine Gly-DL-Phe Gly-His Gly-Lys Gly-Ser Gly-thr Guanine Guanosine HEPES hexobarbital his-asp imiquimod Inosine Isopentenyladenosine Isoxanthopterin;2-Aminopteridine-4_7-diol Lasmiditan L-Carnitinamide L(+)-Citrulline;2-Amino-5-uredovalerate leucyl-4-hydroxyproline Leucylasparagine Leucyltryptophan leu-gln leu-phe Leu-Val L-gamma-Glutamyl-L-leucine L-gamma-Glutamyl-L-valine L-Glutamic acid L-Glutathione oxidized L-Phenylalanine "L-Serine, anhydride with 5′-adenylic acid (1:1)" L-serine phosphoethanolamine L-Threonicacid L-Tyrosine Lumacaftor Lysergic acid diethylamide lys-leu Lysylvaline Marimastat mebutamate meglumine Metanephrine Metaraminol Methionylleucine "Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3-benzothiazole-6-carboxylate" Methylsuccinic acid MFCD00020424 MFCD00025555 MFCD00037215 MFCD00153469 MFCD02728197 N2-(D-1-Carboxyethyl)-L-lysine "N~2~,N~6~-Bis(2,3-dihydroxybenzoyl)-L-lysine" N-[(2S)-2-Hydroxypropanoyl]methionine N5-Ethyl-L-glutamine N5-(L-1-Carboxyethyl)-L-ornithine N~6~-(5-Oxo-D-isoleucyl)-L-lysine N-(6-Aminohexanoyl)-6-aminohexanoate N8ONU3L3PG N-Acetyl-1-aspartylglutamic acid N-Acetyl-4-O-acetylneuraminate N-Acetyl-beta-D-galactosamine N-Acetyl-L-histidine N-Acetylneuraminic acid N-Acetylneuraminicacid(NeuAc) N-Formyl-L-aspartate N-glycoloyl-D-mannosaminolactone "N,N-Dihydroxy-L-valine" NP-021698 N-Undecanoylglycine Octanoyl-glycerone 3-phosphate omoconazole O-Phosphorylethanolamine Oroticacid(vitaminB13) OxidizedPhotinusluciferin Pantothenicacid(VitaminB5) Pantothenol p-cresolsulfatepotassium;p-Cresolsulfate Pemirolast Prebetanin Proclavaminicacid prohydrojasmon p-Toluenesulfonic acid pyrazosulfuron Pyrophosphate (R)-2-Hydroxyglutarate Reproterol Ro 20-1724 Secnidazole ser-asp ser-gln Ser-Ser ser-thr S-Lactoylglutathione sn-glycero-3-Phosphoethanolamine Streptamine 4-phosphate Taurine Taurolidine theodrenaline threonylphenylalanine Tilnoprofen arbamel tolpyrramide Treosulfan UDP-N-acetylglucosamine Uplandicine Uracil Uridine Uridine 5'-diphosphogalactose Urocanic acid Val-Met Vorinostat Xanthine Xanthosine Xylenesulfonate Zalcitabine Zonisamide METABOLITES_END #END