#METABOLOMICS WORKBENCH sbhattacharya_20221219_154410 DATATRACK_ID:3659 STUDY_ID:ST002444 ANALYSIS_ID:AN003981
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 POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS normalized peak areas
MS_METABOLITE_DATA_START
Samples Right_Optic_Nerve_1_1_POS Right_Optic_Nerve_1_2_POS Right_Optic_Nerve_1_3_POS Left_Optic_Nerve_1_1_POS Left_Optic_Nerve_1_2_POS Left_Optic_Nerve_1_3_POS Right_Optic_Nerve_2_1_POS Right_Optic_Nerve_2_2_POS Right_Optic_Nerve_2_3_POS Left_Optic_Nerve_2_1_POS Left_Optic_Nerve_2_2_POS Left_Optic_Nerve_2_3_POS_20221118115945 System_Suitability_Blank_POS System_Suitability_Blank_POS_20221118022039 System_Suitability_Blank_POS_20221118065605
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
11-Aminoundecanoic acid 453433955.3000 429608918.1000 443253727.5000 417312987.3000 413593936.7000 423092868.9000 464860545.2000 468701643.8000 459694306.2000 364850848.9000 363714530.3000 194819095.4000 384969.1848 327932.5319 1851626.9280
"12_13-Epoxytrichothec-9-ene-3_7_8_15-tetrol" 16589645.5500 10712699.3400 10922237.3900 9297673.4420 9614148.2310 8992284.6040 6280594.0990 5955520.2320 6581049.2820 8162926.0220 10405798.7200 4610906.2240 3375.9734 4005.2712 4609.9444
1_2-Benzoquinone 2321078.2530 1833313.7830 2245662.5390 1313126.0750 1360425.0350 1420775.4280 3973311.6700 4083373.0950 5115478.6600 774672.0185 848802.5995 315114.0076 68477.6836 35499.0253 367374.2454
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose 204446.5060 348684.0698 362253.1675 356748.3298 343881.6391 376494.9757 572736.4013 483860.1553 505251.8739 245247.1808 443396.9073 90092.8188 26484.3525 28577.8996 29082.2265
"1_3-Dimethyl-6-morpholino-1_2_3_4-tetrahydropyrimidine-2_4-dione" 5032337.8340 4543172.6070 4819272.9790 4707857.9560 4783001.1050 4885144.5220 11003106.5000 10974579.1000 10693520.8100 6864563.5210 7110308.8590 5050228.9540 45088.4225 17524.1222 16022.2390
1_4-Diaminobutane;Putrescine 1052379.9380 1600997.9910 1290360.8440 1017737.3580 948376.5178 591857.0778 1306722.5250 1626544.3440 1078302.8980 491679.6166 1450145.8260 184549.2967 15421.4854 11678.2859 11378.7841
"1-(4-methyl-2-pyridyl)pyrrolidine-2_5-dione" 14749096.3600 15549271.8000 16054690.6100 12446189.3300 12386631.4200 12370408.8700 8605982.3770 8528717.5990 7904406.4740 8077199.0150 8626418.5380 223960.9165 33038.5115 31433.0259 73419.4099
"1-(4Z_7Z_10Z_13Z_16Z_19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine" 3328152.9600 2514427.6750 2327595.9940 11313248.9300 2582674.3810 2468888.2550 2976684.0280 2459806.4570 2290955.3320 1050987.9700 3987886.3390 459794.5304 11880.9296 12225.9811 39772.0605
"1-(5_6-Dihydro-7H-[1_3]benzodioxolo[6_5_4-de]benzo[g]quinolin-7-yl)ethanone" 1400495.8800 1187310.2200 1218499.2260 278601.1941 211794.1031 263672.2351 2379821.9720 2406314.3100 2034808.2250 252880.7245 248694.9361 135474.4545 10085.2838 8014.9099 7809.3592
"1-(((5-amino-2-furanyl)methylene)amino)-2_4-imidazolidinedione" 247473.3371 230604.5618 264491.5117 238871.4463 198507.1442 249740.1107 512616.3850 496112.8993 516077.8602 358210.5427 333444.6172 95338.9615 10250.4676 7742.2776 8057.6046
1_5-Anhydro-D-mannitol 10331825.4500 7409510.2270 7840274.9530 6644017.5770 6679510.3780 5831525.0660 4513835.9440 4410595.6290 4401704.9640 5897282.3860 6981984.1950 1265129.7670 2899.5281 3440.0142 3959.3509
"1-[(9Z)-octadecenoyl]-2-[(4Z_7Z_10Z_13Z_16Z_19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine" 1837990.0550 2702188.9610 1680976.1620 14934856.6800 2576819.4390 1178410.7500 4076398.9220 1654407.2820 2499978.1320 2792804.8200 4101483.9460 582815.7189 24577.6090 26251.9420 26415.0477
1-Amino-1-deoxy-scyllo-inositol 982672.3374 1036997.3310 1103291.4450 381648.2287 342284.6234 482760.1699 1009727.2480 996192.6308 961563.6683 667264.8297 684654.8537 61875.8334 13748.0831 144992.8679 41949.1922
1-Amino-1-deoxy-scyllo-inositol4-phosphate 860937.2617 695102.5874 777972.4060 434810.0937 452601.9514 520708.1042 1273752.6870 1540183.2910 1296527.3640 453783.4568 509212.3665 75996.3253 17672.1897 17461.5374 17052.5491
1-Aminocyclopropane-1-carboxylate 12294559.0800 11598027.4900 11584668.6700 10978636.7000 11026075.1100 10994367.5600 17951201.5200 18136489.2000 17690037.6800 15414005.4000 15444301.2400 8337484.5590 348696.3432 673294.5598 817356.7401
"1-(beta-D-Ribofuranosyl)-1_2-dihydropyrimidine" 193509.1008 176167.6885 145700.4993 261775.2468 274959.0577 296494.1140 467771.0878 457073.9624 387342.3388 571851.7745 611967.1516 59774.3043 15482.5005 16896.1809 16875.8091
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 1502303.7390 1375747.2330 1361056.6830 140165.2338 148681.7743 162061.4187 2566691.1670 2810278.8790 2650026.1460 49106.8500 89124.2027 75233.0177 18995.3514 17942.3635 17815.3390
1-Deoxy-D-altro-heptulose7-phosphate 7193752.2140 7070898.3150 7042580.0640 16832387.2300 17564454.1200 18493926.3400 9134176.6990 9289536.9350 8747383.3990 25567235.0000 25612242.7400 4711543.2700 12296.0635 11299.2346 11801.5722
1-Deoxy-L-mannitol 60969165.2000 57597004.0700 65932501.6500 50458626.7000 53833678.9000 55270107.9800 40575319.9900 38907080.2800 33857395.7700 69997706.5600 88012598.4900 1247914.1000 38346.1612 2210431.2840 1895330.5530
1-deoxynojirimycin 2244190.5000 1681883.2750 1542582.7190 1322128.1060 930636.4809 1307585.7120 3490239.7830 3211717.1820 3008294.5360 1626744.2940 973091.2309 412665.2672 143733.9753 229723.7306 121835.1597
1-linoleoyl-sn-glycero-3-phosphoethanolamine 2752442.8660 2952684.5840 3042009.2050 2882552.6350 1250687.7960 1174873.6880 726184.2768 510425.6767 527907.8532 1277399.3960 1168568.5130 114523.8403 9188.0545 9235.9152 9471.3710
1-Methyladenine 90601510.0500 89141405.1200 91156653.3500 86411901.4000 87720627.0000 88116600.5600 35891480.7700 36910633.7400 34927866.5300 31485917.4300 31423381.4300 5609966.5350 12664.4254 10708.3132 27159.5482
1-Naphthylacetylspermine 1714117.1730 1333242.2430 796676.0937 8744020.5310 1857951.5470 1560042.1770 430950.1333 593194.6541 302400.3368 1752417.4730 881294.3975 35676116.1300 12139.4655 14693.2257 15349.1341
1-Oleoyl-2-hydroxy-sn-glycero-3-PE 1050399.8650 829571.5880 632692.8336 6293023.5410 1341586.2260 650082.6607 715581.2689 450788.8349 413278.7556 1862702.8750 1487007.3900 122115.4859 10092.3687 10160.6616 10403.5700
1-Oleoylglycerophosphocholine 9625484.3940 8468116.9240 1233455.0440 105619320.4000 20279488.2400 11134904.1800 9566473.3790 6287796.2480 6171579.9820 22308234.6100 20423855.0000 24916762.1700 13785.7537 13659.5234 14135.1712
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 21558968.7000 13364721.1900 7204492.2800 51450414.7500 9330224.3460 4168703.2150 6806667.0780 3885015.7100 3927485.0000 13524222.8800 8110809.3360 1599836.4190 19514.1611 20534.6493 21535.0348
"(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"
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 27348082.4000 26322498.6800 25825024.8900 11208893.3300 23661570.3100 21764049.7000 18550330.7700 18341778.0100 14725687.6700 19716718.9700 16708265.9500 25290515.5200 295491.4145 331378.2610 377586.2412
"(1Z_2E_4E_6E)-N-(2-Hydroxy-5-oxo-1-cyclopenten-1-yl)-2_4_6-octatrienimidic acid" 2095168.1230 2060058.7220 2468292.6490 2087700.5590 1749417.0900 1659983.7670 2221871.9480 1535727.5440 1789851.4360 90202.4403 1930033.8600 4208819.2400 19170.1720 23202.9708 24238.7559
2-(1-benzofuran-2-yl)-4H-chromen-4-one 1220240.1140 1169261.4430 1392793.4920 1217264.0110 1600459.9110 1167855.8740 2444422.2230 2553987.6700 2085205.1260 1621174.5190 1450929.0730 1284130.0750 12264.3758 11406.0105 11128.7125
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid 2478880.8190 2422618.7190 2464129.4950 590531.8213 595014.7189 598690.3137 1950932.5930 2069797.6080 2074327.8610 524038.8714 545120.0046 49209.1564 13996.2510 15107.9023 15015.9579
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 5297078.8790 5085411.8710 5144287.0640 3573254.6880 3451248.5590 3292510.8060 11961827.9400 11812264.1700 12708044.4200 494756.9776 548611.4796 417096.1912 17585.1970 12509.1486 12965.6010
"2_2^-Iminodipropan-1-ol" 10617198.2800 10769416.1900 11066316.0500 23392734.7100 23230633.5500 23872737.6700 9789075.9860 9512856.6920 9569765.5470 19719505.5000 19783110.1400 11084544.6200 226674.0691 99455.7754 194447.6818
2_2^-Iminodipropanoate 3471077.8290 2152545.9310 2670550.7500 2831941.6140 3233676.8000 2816112.4820 3436534.5740 3627833.2940 4120959.3680 4544235.4630 4336364.9430 703502.5855 20957.3812 33837.7329 120361.4970
"2_3-Bis(octanoyloxy)propanimidic acid" 1066668.8010 1260375.6310 1260691.8440 1366663.2220 1230700.5750 899279.4851 1832391.0790 1307321.2710 1471502.4150 622681.1055 685033.4069 140593.4974 11675.7825 11951.7840 12029.3395
2_3-Dimethylmaleate 2777869.6790 1759854.3260 2276914.4860 2516542.2990 2728784.1920 2490226.5270 2326913.5180 2673665.4450 2922711.1770 3275708.4320 3348857.6290 668780.4696 23941.0937 33575.1545 68116.2872
"2_3-Dimethylquinoxaline" 7887567.2850 8410268.1460 8108942.1860 5531729.3450 5604583.4630 5277722.6660 11461590.3200 11845925.4800 11239774.1600 6263134.0200 6242966.8270 391757.0706 15734.8794 11121.1537 11601.3582
"2_4_6-triaminotoluene" 8643832.5480 8394804.0900 9014183.5730 9500326.7310 9759981.9730 9218528.8240 7727838.2400 7683882.4580 7770062.4700 6871199.4840 7553292.5090 5125533.6000 60526.8509 76016.9784 338864.6782
"2_4-Diacetamido-2_4_6-trideoxy-alpha-D-mannopyranose" 1328922.6780 1206304.6130 1170857.0840 653697.4035 523693.9597 643362.5809 3202839.3840 3823415.6030 3840980.2470 336139.8025 366137.1485 66550.6022 13471.2163 12381.2049 12740.8846
"2_4-dihydroxyheptadec-16-en-1-yl acetate" 5230165.6210 5781171.6480 5424291.5510 4798562.9240 5865931.3950 4322048.6150 6111895.3520 6001286.7770 6627834.8750 5415692.8610 6112442.6140 324861.9102 13131.2109 8910.7822 9077.2205
2-(4-Hydroxyphenyl)ethanol(Tyrosol) 1486258.3180 1845095.6910 937670.8463 1142402.9710 1172733.0780 893621.3557 1417444.9470 1081052.9770 1310104.6880 1364197.7190 1148844.3700 10174082.6000 330151.2295 283112.3711 295806.8369
"2-(6_7-Dimethoxy-3_4-dihydroisoquinolin-1-yl)aniline" 4523408.8750 3735552.5620 3717024.4910 3124578.5770 3382022.3810 3254707.0210 6916672.0970 7183732.3670 6945961.6050 4515407.8880 4545362.2330 1010078.9980 290478.9078 351199.8189 364354.6772
2_6-Diaminoheptanedioicacid 10318223.2900 9310118.5300 10893030.3300 15823687.3200 16370581.2100 15854715.9400 17660684.9700 15313547.0000 14463541.0500 18069054.1000 19072382.9500 1400753.5800 24162.7124 22891.0049 22726.2474
"2_6-Dimethoxy-4-propylphenol" 9801263.8160 8629905.9380 9616812.1920 5037555.5380 6302340.9610 5936340.6790 8891071.8660 3277300.1180 7118291.5270 6662302.2260 4232400.4090 10451019.5900 857548.1469 1099633.7620 1127453.3360
2_7-Anhydro-alpha-N-acetylneuraminicacid 3792317.1320 3180538.2940 3240540.5080 3046416.4400 4064753.1200 3810833.0390 5601039.2850 5837936.1750 5407606.0530 6472938.4690 6446001.4990 20322662.7900 170253.1636 561723.7302 500362.7412
"2-[(7-methyl-2_3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine" 8981153.1550 7905706.1270 7617060.9730 7400754.7890 7529048.1810 7501619.7210 20848763.5800 21477654.2900 20583572.5700 12034776.4900 11990477.0200 8187767.0760 35613.4950 21549.3891 27864.0112
"2-amino-2_3_7-trideoxy-D-lyxo-hept-6-ulosonic acid" 1235002.9700 1298646.0490 1364972.5520 1672132.0230 1556849.7970 1677707.8740 2656218.4970 2678055.7340 2680922.5040 2819357.7350 2668275.1380 49691.2844 10731.0808 10735.0629 11780.2126
2-Amino-4-methylpyrimidine 36578317.5600 37407874.3100 58557121.1600 42878514.2500 43529174.8500 39708579.1400 87268594.3900 90882439.4900 89057948.9600 88943501.2700 86951840.5300 98982325.4900 925025.1081 5788877.8310 4550590.7760
2-Aminoacrylate 2424878.9710 3874598.6510 4036010.1110 1696323.6750 470201.4451 473291.8491 4648603.7680 4053475.6590 552147.9878 3326709.8780 3386088.8200 2920279.8500 373108.7255 235690.7128 193234.8216
2^-Deoxyadenosine 79372047.1700 77716980.4700 76764819.6000 18505367.2500 27063112.0200 26782283.4800 70128336.5900 94537749.8500 94735269.8400 34814606.9800 35899075.0200 1345169.9110 115458.9806 139683.2193 140644.7432
"2-Dimethylamino-5_6-dimethyl-4-hydroxypyrimidine" 1608518.4300 1380033.8020 1542766.3100 2731583.7440 2876720.3770 2693209.6720 6522796.7570 6365022.3000 6250492.9730 6810281.6120 7054417.9610 777570.1734 91076.1478 14552.3930 14853.2115
(2E)-hexadecenoylcarnitine 492569.3633 370877.1578 408885.5897 8793786.6270 2771251.3900 1565858.9850 761050.1984 307050.2789 438349.9207 2198540.4370 2011399.6070 195666.0893 24317.3402 31374.2138 30543.8700
2-Ethyl-2-phenylmalonamide 21337708.1200 22670668.6400 26243619.3800 29012720.1900 26153505.2100 28214550.1800 32646083.7700 28551956.3500 31408256.2100 11626051.3300 45973219.7900 87290898.4900 15744.9361 19234.1323 18973.9433
2-Hexenoylcarnitine 4809199.3710 4617885.2790 5018171.4440 4742127.6490 5331496.8070 9447698.6050 5389339.3620 4816040.2800 4927023.4590 4311237.6620 4461268.9820 290923.3555 28896.7918 26067.7201 25080.9101
2H-Pyran 580003.7341 548481.3313 523197.6466 606474.8202 658328.3574 576106.8689 634364.8876 615866.4429 523647.9529 683312.9099 768479.7763 1522182.3400 22507.7913 17473.0479 18173.7789
"2-(Hydroxymethyl)-1-methyl-3_4_5-piperidinetriol" 769039.8665 856815.9232 852286.0327 620534.4575 679464.5290 745421.2161 522662.6662 576971.3454 593361.3415 50487.5298 787923.3387 348186.5726 85121.9665 45005.3758 63842.3348
2-Hydroxy-N-(2-hydroxyethyl)propionamide 3984100.9480 3819503.8490 3974513.6560 1730570.6970 1540739.8060 1482060.8920 5499124.8120 5437881.1930 5178180.3660 1375264.6880 1567347.2450 31158405.0100 95613.4864 276356.5707 414070.6955
2-Hydroxyphenethylamine 12989918.0700 8777763.7730 8880424.4760 7028345.7840 7814390.1870 8362608.8400 9303516.3780 8789759.6520 7547102.7020 6798369.6650 6549265.0140 29040609.5300 173068.1968 377639.3616 270767.4293
"2-mercapto-4_6-dimethylnicotinonitrile" 858142887.6000 827663186.0000 883087572.2000 463029415.5000 549916854.3000 574478099.2000 506999824.4000 504271798.8000 483489806.3000 489578048.5000 510809941.6000 186677619.7000 12820.8557 15630.1162 17734.8097
2-Mercaptoethanol 56598116783.0000 58960033608.0000 55498067817.0000 49631573449.0000 47350241868.0000 49444409226.0000 40430627672.0000 40353360901.0000 43187910375.0000 27452116240.0000 26512071571.0000 56981116794.0000 24313444.7500 42067691.3300 33880146.7500
2-Methacryloyloxyethyl phenyl phosphate 113024.8157 86341.8925 55881.0388 61963.7248 60671.4354 74006.8518 477174.2184 607592.6440 512325.2171 251853.8616 355603.9924 86791.5309 22750.1337 21199.8569 22843.4565
2-methylbutyrylcarnitine 31827982.0400 30102325.7000 31777298.8400 32105623.9700 30397948.5200 31589734.0700 40882581.5200 41256578.0700 36565214.2800 25029966.3900 25661893.0100 394724.1346 311400.2241 184688.5180 157012.9489
2-Methylhippuricacid 46655943.3700 49470721.5200 52078603.0900 60547399.6300 59865578.8700 55932057.4900 61685908.3000 55168814.7800 54102005.6900 90291639.1600 99987965.4500 256089727.9000 19333.0576 212199.7362 315594.1334
2-Methylserine 7779966.8840 7144122.0010 8208150.6090 4304939.3720 3870640.8610 4603095.6540 10918025.0200 11825773.1300 11179252.3100 4614035.4620 4656783.4760 108494695.2000 30231.9256 322398.3587 499524.4856
2-Methylthiazolidine 1395958.6910 1354660.5930 1429237.5190 671208.2894 620852.1215 639363.6135 2260954.4160 2016735.3220 1880899.9850 818433.8744 699719.2537 218126.0790 23845.5211 17684.2777 18744.2942
2-Oxindole 5454712918.0000 5589094494.0000 6051326312.0000 7362642618.0000 7681719492.0000 7594086978.0000 8476164776.0000 8256405511.0000 8012490747.0000 11882744202.0000 12869276975.0000 14848854672.0000 233003.3622 1579204.0070 1743679.5870
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 18915241.5400 19784484.3200 17946454.9800 14590209.0900 8138497.3140 12343428.3200 17738202.7400 18170007.3300 18147881.1100 11933961.0200 8473294.7340 20284145.6900 1510814.5970 1412418.8460 1364756.0730
2-Pentyl-4-propylthiazole 894606.9900 701162.7120 1638920.7090 612548.4984 656522.3143 682066.9776 649501.8227 510514.2756 525358.4062 461572.3513 1535260.8090 4255357.2080 22273.1640 29576.9891 35329.9882
2-Phenyl-4-pentenal 4042994.3610 562556.8177 4415309.9100 941645.8961 185389.2428 1600994.4320 628539.7044 1694334.4060 1514516.4680 328655.7021 841576.6189 687853.6092 179231.6587 304037.0275 293084.7421
2-Phenylethanol 33588740.1200 29194231.5600 32618426.8600 11862997.6200 16530511.2700 3423615.1080 36084752.6700 35097538.0400 29191782.7400 16510069.6600 15519451.0300 16870900.8800 919439.6529 1193099.6380 1301022.5080
2-pyridone 149070.0195 148922.7056 77365.5535 351502.1250 141680.0365 147660.3122 238856.7924 319931.5995 75508.2395 79133.7791 51863.6971 198568.0354 41742.9331 43046.2808 46722.3383
(2R)-2-Hydroxy-3-(phosphonooxy)-propanal 5203844.0720 4881230.6550 4861991.3380 4497322.4870 4519300.1920 3820049.7220 6950373.2570 7290603.2020 7188539.0280 5367375.9260 5241528.4550 2454000.7720 81278.0914 52422.5635 59689.1875
(2R_3S)-2_3-Dimethylmalate 907181.2108 682089.7335 651690.5321 1637949.2570 1336194.6580 1596458.2170 672111.3692 818085.9371 742844.2930 1113906.7810 1221594.5220 689709.0288 29317.9185 13931.6646 14300.7869
"(2R_6S)-2_6-Diamino-3-hydroxyheptanedioic acid" 15964643.0000 10587852.9300 9815175.1520 5890930.1350 6089185.4560 6037032.2570 19972569.4100 23046884.6800 22218803.3000 8020392.5070 7611036.3160 789074.3093 17539.5119 55372.5722 17275.3654
"3-[3-(1_3-dimethyl-1H-pyrazol-4-yl)-1H-1_2_4-triazol-1-yl]-5-methylisoxazole" 2359945.9740 2511621.6950 2682285.7710 3611652.7340 3673374.8180 3483276.3330 3639787.0670 3941760.1680 4320225.1730 5634161.2520 5348955.6180 1683386.5330 11480.9125 10219.7651 10970.7068
"3-(3-Chlorophenyl)-5-phenyl-1H-1_2_4-triazole" 1720779.5380 1814085.0750 1828898.3190 1753845.2720 1514098.7580 1749513.5430 3181788.9130 3276330.4660 3062150.7660 3805567.9870 3408535.4590 56838.4457 9967.6238 8983.4825 9394.5494
3-[(3-Hydroxydecanoyl)oxy]-4-(trimethylammonio)butanoate 2623030.5280 2469967.9400 2518170.6930 2078108.5500 1936237.8370 1986365.0090 3118308.4650 3322213.1640 3015945.5120 1154561.8380 1709014.6720 131434.9169 10317.8577 10574.6560 10942.8834
"3_5-Dimethyl-1-phenylpyrazole" 131804015.8000 121930809.8000 128415821.2000 74993070.6600 71193596.6900 76002668.2900 86808541.9200 87364864.9200 81348229.1100 84395229.7300 89379843.0700 92436459.6500 122652.0365 25512.6919 27077.7887
"3_6_9_12-tetraoxatridecan-1-ol" 1476552.1130 757826.9877 853296.0824 2441120.4660 2331001.9510 2494258.7000 834928.9125 754664.4226 607941.8120 2324842.4220 2551651.4810 25690592.6300 227621.1872 95680.4836 384024.0823
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate 1575425.8320 1413970.3260 1404096.6210 1342791.1090 1299951.1830 1309396.5930 2025093.5340 2044921.8090 1966981.1740 1593314.9210 1340058.7770 142435.9830 12398.7047 11800.6351 12451.5507
3-Amino-2-naphthoic acid 5787300.7680 5901105.6140 5651985.4560 4080853.4810 4294264.6210 4733595.6450 9797038.5570 11808845.2300 10019058.5700 8791923.0750 8816775.0970 5716293.2170 19190.6337 23542.6629 24625.6065
3-Amino-3-(4-hydroxyphenyl)propanoate 11907787.8500 12401347.0600 14186738.2400 14292219.8600 15479747.3300 15169478.7200 16888664.3100 16237738.2100 14079618.9000 17813472.0400 20678602.7600 21941265.0100 32488.2331 38810.2516 42553.5093
3-Aminopropane-1-sulfonic acid 267576.2933 308495.3392 274457.2364 246647.7503 235317.5997 177931.2623 546515.2653 568581.0942 475190.3741 362099.9630 418080.7388 50391.8365 11462.7987 9311.2300 9437.0405
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 1910607.4330 1619781.7880 1532983.6870 1321267.8030 1304089.9000 1294548.4390 2567138.9180 2346783.7190 2363553.2830 1399779.5170 1481902.7570 362717.8912 105134.4989 112121.5518 137482.4337
3^-CMP 2195443.6470 2139484.9250 2023258.6930 1825769.4720 1757985.1320 1897019.2720 920182.2663 3415365.9140 3398499.8830 2563468.6140 2394170.7140 1527829.6950 37055.2513 88375.3818 241964.1119
3-Dehydroxycarnitine 40346482.2700 36575176.3500 42468063.1000 10096031.0100 496600.6713 10099564.6300 23946775.6400 26027032.8000 25946328.2600 3523243.1230 3331202.3640 15027269.8600 109101.3039 131991.6500 130834.9323
3-Guanidinopropanoate 48053633.9100 86523942.0600 116435166.5000 207834211.9000 104527232.2000 211321347.4000 120624750.2000 127587734.6000 116676303.7000 290982758.2000 86597606.6800 37979991.8900 32887.6458 903350.2765 1042293.9040
3-Hydroxy-2-methyl-4-pyrone 1186134.0820 667948.1751 1273384.9690 2412769.4690 2575259.3110 2601840.9320 981856.6847 572875.0028 1904044.3320 1963975.4630 2306474.6600 1121969.9040 182442.3866 94062.3758 321454.4123
"3-Hydroxy-5_ 8-tetradecadiencarnitine" 2048036.1470 1108480.7800 1076718.5140 2709059.6810 2749257.4820 2421359.2250 5275534.5350 2021273.4320 4015332.6020 752654.2363 1097725.1100 197673.7817 15376.1538 15850.5935 16653.6382
3-Hydroxy-cis-5-tetradecenoylcarnitine 2031366.7470 2153620.7690 2767247.4140 2727703.1720 2768177.6110 4383327.8010 4802347.6880 3849364.0910 4019685.0790 1675198.7910 1490216.0000 198506.8499 15858.3339 16347.6516 17175.8789
3-Hydroxycyclohexanone 11925060.0500 12714149.0800 18423462.6000 8757950.3860 7110996.3740 8894498.2710 15523051.6900 17909913.8700 9881758.9700 8374781.3390 6482358.8760 16744404.2500 1862059.3370 2422436.9070 2747203.8580
3-hydroxydodecanoylcarnitine 2503008.6050 3385224.1370 3019703.5110 2863074.4990 3302202.6170 2503054.8810 4406617.1150 3645359.4130 6024463.3030 1546782.7360 2087821.9410 141982.8056 11733.8612 12011.2356 12089.1769
3-hydroxyoctanoylcarnitine 2429940.2220 2580209.8780 2401020.6240 1611455.6000 1495460.2400 1637875.0820 3375314.8060 3591393.6730 3437839.1990 1554396.3090 1643801.8380 176055.3206 13849.2205 21807.1471 12393.4829
3-(Isothiocyanatomethyl)-1H-indole 8504658.2190 9267227.2100 9339761.8180 5322165.7070 5625085.7980 6251166.4440 7115428.7360 8130645.4740 7043615.6130 6694084.7800 5684497.1550 3848942.4960 14997.2816 18152.2361 18962.5554
3-Mercapto-2-butanol 10179238.5400 9099769.4140 10037739.5500 8435416.0950 7130000.6280 9239102.4400 6355048.7710 6841253.0230 6182621.3230 3174768.9930 3776962.4020 836919.4132 18481.8181 22777.7828 23710.4466
3-Mercapto-3-methylbutan-1-ol 141500176.6000 138322913.2000 141707263.6000 117559920.5000 117554124.2000 118590374.1000 92715146.7100 93164330.0700 88039024.0800 53756811.6800 53311582.1000 49973303.1600 23514.8032 28084.4009 29807.2612
3-Methoxytyramine 4639034.0730 3482780.1850 4878230.4050 4721728.5630 4692572.3350 2903056.8630 4276961.3320 4042618.9180 4119097.2690 4920366.0060 3861445.1770 2179126.0840 377309.7782 492767.5173 526332.3224
3-Methyladenine 560719.1139 481527.6014 462766.4778 1018046.9960 1044598.6570 998979.6687 922343.7735 961023.3092 918240.4639 1972475.0410 1839658.6690 193747.5958 12444.6218 9702.1671 9622.9829
3-Methylhistamine 633041531.8000 645169012.3000 618568208.6000 689495182.2000 736925933.2000 705821853.7000 535500887.8000 545266453.7000 562488658.6000 637438869.0000 628245041.0000 250223446.0000 204650.7472 369242.5588 523333.6284
3-Methylhistidine 11679405.9300 9381926.0860 13978841.5400 11035992.7400 11824678.3000 10878451.5600 62079172.2900 62825692.0100 63556545.2000 39262221.9500 38578740.3600 49036640.6700 102125.5727 1244530.1750 1253824.8560
3-(Pyrazol-1-yl)-L-alanine 31067728.2600 24224444.0100 25291061.3100 27893238.1900 28898786.9600 28240124.3200 36223159.5300 40570859.0000 39630812.4800 41755993.2700 41834042.2200 805080841.5000 1222619.9530 24708583.0100 28959648.6800
(3R)-beta-Leucine 106769018.0000 105864474.4000 104846285.5000 68628427.9200 70356014.9700 70545121.1900 116605184.2000 121548275.0000 117034569.1000 67118132.5600 65921872.6100 59365267.3800 1947645.2310 1536588.0120 1594532.1560
4-[(3-Acetamidopropyl)amino]butanoic acid 24941799.3000 21225248.7200 25295800.4200 24924151.8500 25148501.4400 21926179.5100 20230768.2600 21743145.7000 21243629.0400 16391161.5400 18262526.7800 722904.5651 78748.7351 21933.6676 40483.1096
"4_8-dihydroxy-6_6_8-trimethyl-1H_3H_4H_4aH_5H_6H_7H_7aH_8H_9H-azuleno[5_6-c]furan-1-one" 1630112.2430 1565932.2370 1566618.7980 1877070.6930 1912531.8890 2038447.8740 6303213.0450 6448032.3050 6042360.6270 8364963.1330 8028128.4620 1598940.2190 11853.6229 11071.7691 11035.4281
4-Acetamidobenzoic acid 154496614.7000 147330642.8000 152073623.4000 138554714.3000 145138924.9000 143345962.3000 133375515.6000 123176459.5000 116389722.8000 139927039.4000 143485643.6000 287129476.2000 584634.0178 161293.2797 69776.2761
"(4-amino-1_2_5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime" 12833222812.0000 12528073418.0000 13020052520.0000 11222335505.0000 12040357314.0000 11601054415.0000 11274198363.0000 10910336640.0000 10794327122.0000 12517648946.0000 12869834106.0000 24660302640.0000 76706390.9900 13342195.2800 11139097.7700
4-Amino-5-hydroxymethyl-2-methylpyrimidine 2055401.2420 1933406.5890 1681478.2100 1178153.9620 953900.2969 1015136.9910 1894368.0550 2095044.9930 1928524.6600 1680321.0700 1508721.8750 223250.6551 33586.6620 34830.0954 205401.9508
4-Aminopyridine 1973257.1950 1862135.1690 1980484.3650 2618682.1200 2530795.1280 2587389.6820 4845647.5800 5214574.0650 5195220.6340 5683709.7370 5609503.0010 1410503.1860 157463.3656 158763.1525 142095.9981
"(4aR_5R_6R)-6-hydroxy-4a_5-dimethyl-3-(prop-1-en-2-yl)-2_4a_5_6_7_8-hexahydronaphthalen-2-one" 4711988.7660 4612808.6180 4784552.4630 6453986.5120 6582184.8450 6446330.2860 7717451.4680 8418620.9240 8468634.7760 10084319.8100 9736796.2640 4824473.5930 14984.7529 13977.1122 19934.7464
"(4aR_7aS)-6-Isobutyl-4-(4-pyridinylmethyl)hexahydropyrrolo[3_4-b][1_4]oxazin-3(2H)-one" 3240586.0510 3059777.1650 3009333.6090 155455.3244 245265.4975 149372.9302 5818488.0830 6046154.6890 5741185.6410 191016.6201 252634.7517 101296.8603 25348.2087 21813.8413 21745.0617
4-Butyloxazole 15459795.1900 6101873.7680 14628008.5500 19142125.8700 19014659.2500 19073182.4100 12533461.9700 12319676.5400 11633258.8800 13036308.7500 13025310.1700 12151280.2500 669164.7980 617991.7174 661505.2954
4-Coumarylalcohol 7327853.1080 7674595.3940 7015494.3280 5985907.5000 2266219.2400 5221859.6290 7193016.0720 7510184.8820 7425413.9460 5233197.3240 4163974.3450 11039683.7000 511929.7937 616067.4872 604903.6591
4-Dimethylaminoantipyrine 3964971.5600 3692390.5580 3747573.0180 3713054.1510 3849444.1150 3804062.2880 8212534.1110 8396738.5400 8224749.5540 2332825.4020 2211770.2150 1636681.3110 27882.6166 22322.2117 22615.8331
(4E)-2-Oxohexenoicacid 4099612.1710 2284449.0500 5098132.5560 1668240.5850 1850577.2260 1920326.0230 919923.2622 1593957.0790 2041943.8630 1586869.4410 2125698.6170 806985.4652 192510.3841 156213.7280 128843.0627
4-Guanidinobutanal 1678469.1640 1816241.1820 1446328.9090 984519.4475 1342581.5880 1340220.0080 2266244.0710 2409437.1730 2422355.9490 1424284.3910 1419783.4750 80425.1043 189278.1104 28103.2060 293785.9367
"4-hydroxy-6_7-diphenyl-5_6-dihydro-2H-pyrano[3_2-c]pyridine-2_5-dione" 6297977.7080 5789790.8070 5582810.1280 6423127.3300 6976148.7640 6688870.8680 8918592.7370 9438252.8390 6540164.6500 10165322.4700 10475935.6100 5034892.6820 247790.1418 563506.7140 780442.9512
4-Hydroxyprolyllysine 2146683.1830 2087133.5910 2272802.3260 1531546.8630 1412901.7670 1373118.7750 4342324.7230 4426871.1970 4626419.5110 294832.9378 443623.5689 230161.9120 21086.9421 21337.5102 21569.3167
4-Indolecarbaldehyde 6502883.8390 6637499.7770 7009876.0740 4950561.2190 4639787.4490 5036860.1690 10301249.8600 10269256.7400 10221884.5800 5817691.5050 5515945.9520 404155.3580 15241.0791 10841.6712 11237.2783
4-Methyl-5-thiazoleethanol 55759638.0500 56043767.9600 53616428.0100 49171218.6800 51133619.8500 49773284.0200 124876966.9000 130431558.2000 122780100.0000 61482813.2600 64259614.9400 64239038.6500 22489.8189 26484.1841 725329.8607
4-Methylene-L-glutamine 206199001.5000 193455427.3000 193190373.2000 140505583.3000 142288263.7000 142268614.7000 362695184.4000 376691851.1000 373637389.3000 215138542.8000 207588428.8000 5845303.5040 44530.8558 2051510.0630 11363474.4000
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 113710.7214 137902.2960 132424.7143 184877.3438 182193.7581 159918.3561 658747.3036 727150.8875 655325.8392 526047.1731 537962.0746 249902.9708 15102.9613 13766.9658 13614.7057
"4-(Methylthio)-6-(4-pyridyl)-1_3_5-triazin-2-amine" 352819842.4000 347346151.1000 352476299.0000 372258065.1000 382000125.6000 373436867.5000 409382122.6000 403642283.7000 401774739.5000 444552968.1000 458880579.9000 25435834.0000 18937.3887 655963.4959 311322.1767
4-Nitroaniline 29346003.3900 27835254.9700 27833521.0600 34967187.8500 36352990.6800 35717039.2900 54888752.3900 59679990.5400 57678728.6300 58504418.1600 58771052.5800 17323293.0300 127388.3913 2521759.9180 2296746.0680
4-phenylsemicarbazide 26073067.9800 24293260.7600 23476319.8700 34545361.0600 32719558.6200 32647641.0000 47770644.9700 48146614.9500 46494613.5300 50293087.4600 53311502.8100 14081291.7700 86612.7552 885328.3397 636963.8495
(4S)-4-[(2E)-2-Octenoyloxy]-4-(trimethylammonio)butanoate 1232424.2080 1642804.4620 2071757.0440 2109948.5650 2372697.2240 2073590.1880 1356939.2550 1590394.5810 1278890.0250 1356336.6230 1441102.3960 234507.9606 153416.2441 45905.9379 72416.4555
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate 434447.4550 489038.8431 352821.7013 1735567.1480 1157329.8890 912799.0708 1104410.8910 634488.2203 978501.3946 482999.4317 601221.4565 176626.5583 85210.5494 14070.1708 14144.3118
4-(trifluoromethyl)nicotinic acid 57529893.8800 60013882.4400 61171439.8700 58289679.0000 60389485.8100 58932108.1100 37817312.4200 38882201.8300 37178981.7100 55142585.6000 56940910.3500 145175.5260 38982.3521 2042715.7270 3470445.8090
"5_6-Dihydrothymidine" 1487069.1410 1460322.7880 1763952.0410 430592.7433 1345673.3380 1172304.9050 883320.6579 857290.6752 914787.7887 1690682.1040 2356732.4370 254719.0405 36430.3108 44073.6880 43151.0464
"5-(6-hydroxy-6-methyloctyl)-2_5-dihydrofuran-2-one" 50768866.1700 50035196.2800 55552730.9000 51097474.7900 51899656.3900 53349064.8300 51930293.2800 55152308.7400 49042491.5800 56823804.2600 59839699.9800 86739285.8300 350800.1958 1092662.0420 899571.1136
5-Amino-4-imidazolecarboxylate 224489.0852 211345.6875 162299.2404 249462.1088 258716.0296 221720.7894 251875.4628 238909.1360 292589.5683 376359.9269 400115.2025 236466.6407 14253.2526 10511.1005 11184.2040
5-L-Glutamyl-taurine 2478880.8190 2422618.7190 2464129.4950 590531.8213 595014.7189 598690.3137 1950932.5930 2069797.6080 2074327.8610 524038.8714 545120.0046 49209.1564 13553.7098 14630.2123 14541.1751
5-Methoxybenzimidazole 35036415.0700 32597755.7800 32259949.8100 27885560.4400 25405288.5700 30796339.6300 25733792.4100 24089923.8400 22147254.3400 20212532.8700 20398687.7200 9376730.1750 15319.6286 30026.9618 19691.8103
"5-Methyl-1-(1_3_5-trimethyl-1H-pyrazol-4-yl)-1H-1_2_3-triazole" 3364903.6630 4049423.5650 4606076.9290 2778367.4320 1899684.5220 2612755.0170 2131660.8000 3440153.0040 3150400.2880 918172.9145 2630049.2330 1552214.8580 164598.7736 14020.2778 26446.6354
5-Methylcytosine 4839907.0070 4749253.1820 4961019.8290 2040662.2050 1918901.5140 1831488.6330 4546701.6110 4524929.9570 4560486.8270 2229860.2160 2158357.9710 296602.1813 23652.9715 360808.4461 423917.4120
5-Methyldeoxycytidine 674153.7784 755518.6545 782785.3462 181798.1330 187996.1003 193098.7716 876342.2076 877539.2957 856465.6114 225956.8017 252609.6416 262280.9864 21377.5486 22037.1647 22036.7318
5^-Methylthioadenosine 10327286.3700 9950425.9880 12334305.1200 6967374.6120 6469878.1940 8511305.9940 19592406.7700 24223363.5100 23038731.9800 12691196.3300 12968604.3000 724641.6401 16083.7514 21301.0882 20802.4029
5-Nitro-o-toluidine 714821.9058 544758.6209 626283.2726 1054926.8450 912457.2519 1158762.1190 2371923.1900 2204458.2160 2482846.1200 2697758.7110 2558603.1430 318185.7681 38476.7294 52174.7595 27538.1565
5-Phosphonooxy-L-lysine 56633520.0500 52745214.1000 52643593.5300 56807062.4900 56524955.8600 57037462.5400 96247696.3800 99335025.9500 94748583.8000 83705452.4300 83772134.8900 107672726.6000 80001.6833 3123364.8900 1295975.1490
5^-S-Ethyl-5^-thioadenosine 333985.4440 441593.6085 421566.0239 448852.7311 419375.5933 404494.9513 222473.3105 321404.9538 331321.3202 378815.1001 445364.9779 177571.2442 12227.1328 11486.4722 11189.8206
"6-[(3S)-3-{5-[4-(Dimethylamino)phenyl]-1_3_4-oxadiazol-2-yl}-1-pyrrolidinyl]nicotinonitrile" 6829056.3450 6615083.6770 6608734.5390 5979590.3400 5811002.2180 6184881.6240 7823233.1440 8014005.1650 7880397.7060 6941227.3180 6475445.9950 183598.9737 10428.4990 10423.2770 11002.0405
6-Acetamido-3-aminohexanoate 3348358.3860 1771320.0460 2944264.7420 2171178.0260 2126299.0960 2390664.8580 4479401.0650 3557952.7160 4171680.0370 923927.6282 2753725.2660 1403454.8100 18759.0505 37284.6242 17558.8288
6-cyclohex-3-enyl-5-nitropiperidin-2-one 14650428.3100 10453063.0200 16625958.6000 6928794.2620 16895540.2100 9764506.3000 20546335.0100 18737943.3100 28587415.1900 1739611.8870 3765344.7360 469701.9708 24507.3201 29649.3263 30349.1459
6-(Dimethylamino)-2-fluoro-3-(hydroxyiminomethyl)benzonitrile 29476867.6000 28633805.6700 29292372.3100 21026815.1200 20684633.7400 21994339.7000 14903482.2600 15746468.5800 15278113.7400 21357653.4500 23087058.0700 66806.5286 13535.6331 78434.0065 52955.2578
[6]-Gingerol 4363208.3520 3498578.6290 2978276.9700 2739496.4680 2343621.1040 1580621.1780 7483569.3700 6704611.2500 6731586.2610 5640290.1160 3924462.1000 721326.9566 55735.4203 575827.3275 168066.3558
"6-Methyl-7_8-dihydroimidazo[1_5-c]pyrimidine-5(6H)-thione" 923457.6695 839875.1255 862260.9387 690534.1191 399353.9657 660763.6679 741991.0401 667290.1421 715972.2817 683677.0934 781864.5471 275547.7371 23103.5985 24500.4673 24022.5334
6-Oxo-pipecolinic acid 8330544.3840 7559882.4660 7645564.2340 10000805.9700 9955415.2150 9866999.9230 13354969.2100 13896169.3400 12846048.5000 8269395.3030 8425284.5380 277741.0714 79390.5208 22939.9034 56368.4123
6-Phenylhex-3-en-2-one 810447.8056 808576.2642 759965.2376 657153.8936 704329.8551 720209.2075 1856518.3130 629613.5535 632825.1433 732977.6410 782344.6914 598782.9513 25971.4762 51649.3890 138742.9857
"6-(tert-butyl)thieno[3_2-d]pyrimidin-4(3H)-one" 334289335.7000 275102777.7000 330071522.0000 262687720.1000 270280582.2000 246351452.9000 132373801.8000 147265921.0000 146286576.1000 221546157.2000 247351836.9000 46277341.4500 26488.6842 170736.2753 385767.6846
"7-(1-Ethoxyethoxy)-4_10-dimethyl-3_5_9_11-tetraoxatridecane" 1920271.0760 190058.4926 1166383.8140 294278.8410 1438497.9870 970173.7877 171716.1934 337857.5086 786148.4240 298961.2609 423625.0251 295092.1333 199160.1627 99315.2277 118995.9357
"7-{[(1S_4aS_6S_8aR)-6-hydroxy-5_5_8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one" 2157234.0480 2099285.2950 2254007.3720 2342663.8540 2305341.1550 2379343.1960 3971229.1530 4093944.4080 3987054.6110 3288524.7240 3167285.2460 213840.5913 10152.6449 9427.4502 9910.0993
"7_8-dihydro-8-oxoguanine" 601855.2008 591044.3392 608965.2638 508816.2978 507356.9266 582997.9298 110597.3376 139799.2601 109816.2669 147747.3452 125289.0128 243640.8229 12307.7524 9510.7327 10232.1487
"7-methyl-3-nitroimidazo[1_2-a]pyridine" 81141477.8500 82760100.4500 81221525.4000 111513760.4000 111467615.2000 110780500.2000 134630246.8000 140136466.5000 131352383.2000 146559373.5000 146094072.9000 63135546.3700 311398.0029 4001135.3190 3901427.9890
7-Methylguanine 33443369.6000 32915731.7100 31552923.2100 42166780.4800 45390216.7900 42285504.3200 16848928.2300 16501325.0200 16445012.6000 24957728.6500 25682559.9100 563646.5044 37352.7196 42859.3239 59829.8107
8-Amino-7-oxononanoate 3540485.9800 2770824.7870 2229298.4420 1574673.1900 2283329.9480 1967207.6730 2487414.9830 2640340.2610 1819628.8070 1945935.2850 1908503.7540 2725915.0070 392383.9106 161587.3851 122281.2849
8-hydroxy-7-methylguanine 1232336.6100 1224923.9420 1307848.3740 1109734.9710 1027871.3280 1105261.6870 890029.8813 904362.1706 856504.0100 583930.6063 689405.7069 198399.9626 17469.5983 14960.3557 15633.3108
8-Hydroxyalanylclavam 1439841.6220 858616.8173 825732.2100 674649.8344 545860.9147 616794.4399 2346776.5180 2645149.3330 2236484.7680 267050.4264 210315.5814 88564.0869 21437.1418 18854.3132 18536.8094
Acadesine 16058798.4700 15896445.1300 16463411.2700 6456150.1990 6684895.6930 6715399.9580 7592850.7780 8139166.5380 7573934.1080 3249968.3260 4300422.0880 303659.4298 25455.5903 26786.7840 28091.7546
Aceclidine 13044812.0500 8777763.7730 8880424.4760 7028345.7840 7814390.1870 8362608.8400 9342461.7240 8825837.0070 7547102.7020 6798369.6650 6549265.0140 29040609.5300 683747.5918 1016626.0640 937389.5239
Acetohydroxamic acid 12242413.2300 11612956.1900 11206496.6400 5762633.8170 5624199.2560 5875027.4000 14156336.8200 13440144.3100 13241739.4500 15575142.3500 15765222.5800 3739979.7830 54144.3596 102269.6572 537103.5886
Acetylcadaverine 253548345.5000 272531289.7000 252463456.8000 44501723.3000 47252887.9700 42778377.7500 173831684.5000 177741342.0000 189012542.6000 17970679.4100 19630077.8900 335226.8567 38596.9074 10011.6083 923053.5177
Acetylcholine 65781249.3400 67013990.2000 66669738.2500 111796286.8000 113267114.7000 109416908.9000 101765907.0000 99283787.3400 98300123.6100 122477110.8000 123448562.2000 148684065.7000 153401.8179 178488.2028 454752.5630
Acetyl-L-carnitine 404818266.7000 358695641.1000 445415036.3000 463630052.5000 442486551.7000 429758726.7000 387902370.1000 409214456.1000 417772326.7000 377825666.6000 419669750.0000 156088759.1000 351099.8140 403632.6677 566699.5674
Acetyl-?-methylcholine 102570430.8000 88709053.8200 108545639.5000 82710129.1900 80276255.1900 76798185.3500 109591941.4000 113704986.6000 115902229.5000 77584909.9500 84765917.3700 60229466.2700 184357.9868 98868.3238 255034.5871
Acipimox 60286525.6800 62933655.9300 63273074.5000 33438965.9200 33759378.6000 34367855.1300 60508736.3200 59474890.8800 58092222.6500 45732528.5800 47383180.5400 173965.9904 108248.7251 139316.5327 153091.6171
Adenine 321310751.3000 332624564.6000 336732879.3000 488939383.6000 509153885.4000 502954696.5000 815882731.5000 847252265.6000 817649855.8000 745101951.5000 768468750.1000 61980775.7000 106917.8411 1906939.4210 8371749.6430
Adenosine 603278203.1000 591724048.5000 598850009.1000 695482396.9000 704165254.0000 733525352.9000 844672546.6000 843920319.1000 827358463.1000 1000983718.0000 966824108.6000 26945262.6400 69079.9377 825327.3000 2115038.8780
ala-met 21112.2032 20599.4369 19976.7810 17711.3574 17974.0139 17851.7755 1366978.9490 1477919.1970 1403571.9070 941752.8342 940715.4867 88288.0205 13409.1853 12223.0197 12087.8354
Ala-Pro(Alanyl-Proline) 532965.1565 470784.4370 619897.4706 210636.9192 191766.3515 196014.6550 814619.5560 1084675.5590 996405.6237 282022.1959 263798.3103 132952.5008 70239.9575 16584.6071 17659.0762
Ala-Tyr(Alanyltyrosine) 1256303.3540 1188814.1010 1303921.1950 1361447.6170 1235850.3020 1256982.5740 1332765.8120 1299436.0060 1091942.7650 1178713.4790 1394974.0020 271726.4180 9031.3757 7336.1854 7435.3097
alonimid 42273031.7100 34863188.1900 38080879.9100 71520630.0000 74949836.2300 68416222.1300 54027228.0800 48830403.4000 48511426.4200 81894472.2200 84566577.9500 217219730.9000 12292.8008 15016.9778 14813.8362
alpha-D-Xylose1-phosphate 1515297.4790 1397729.6870 1381501.0610 2034221.7530 2013831.6460 2090380.4750 2447648.9650 2595636.5530 2453920.3040 2797214.2920 3554873.9660 391243.0021 41910.2113 40586.6714 42082.1303
Ambrette musk 320313.5216 344977.9173 328278.8091 179065.0562 177046.8351 176952.4653 280233.6574 217164.2382 255982.5630 314945.3367 307681.6698 63400.7531 8993.6912 8814.2365 8599.9485
AminoDHQ 550186.2397 581353.9354 595174.1597 1512141.1800 1748651.1050 1752052.5910 799214.5562 552650.5046 706429.2780 1739663.4660 2486637.8190 545612.7249 43509.5644 46293.2830 46628.7178
AMPA 1263409.2420 278891.9839 454210.1688 105066.2295 74135.9358 80295.4998 628199.1515 701960.9982 1611773.2900 88990.7861 81526.9621 53321.4377 16309.6009 37933.1583 42202.1096
Aniracetam 55687676.9800 53182112.7200 54609274.7900 44781125.9000 48570903.6400 49010460.1500 46808569.7700 45123446.7700 43534086.5100 83976688.9100 91588102.6700 116627465.7000 14822.3154 44391.4585 184621.3818
Anthranilic acid 128994422.6000 123209092.2000 131476975.6000 153182325.4000 149515095.8000 160045849.3000 123653507.1000 133435795.1000 128759563.2000 155296825.8000 157850901.3000 190518131.2000 945659.0283 168744.5178 253271.0656
Apigenin7-O-beta-D-glucoside 1595630.5050 1704232.0610 1372592.8540 1730154.4370 1797836.6280 1895192.6830 1569391.2690 2049265.9430 1987343.8060 2364502.3220 2231251.1720 124580.9204 14787.5954 13941.1506 14073.2303
APM 8860946.7890 6734220.3530 7141767.3000 16260585.2500 16135415.8700 16078794.0900 12949855.8200 13872080.9900 12517047.4200 12599948.7100 12738430.1500 143879.9057 161204.7979 32553.4796 110099.0296
apronalide 2251420.3580 2491314.5400 2457634.6960 958344.5095 868514.5656 961976.0269 4489846.8270 4599867.7190 3895800.7040 272650.4081 346154.2322 272249.9940 20151.4710 16577.1058 17630.5942
ARECOLINE 3917053.3420 2283471.2390 4601661.9040 1381707.0860 4828692.3230 1926954.6850 1926052.3120 3747815.8540 5471460.6350 1801593.7980 1955993.6080 11382734.6300 495033.3228 540458.7917 556542.4763
arg-gln 429241.3984 620686.6119 432069.5420 384845.2472 430144.6534 575957.6233 2007638.9110 941558.8624 2027030.0080 339622.7017 422421.6599 234184.3308 24371.6335 18104.9165 18375.8332
Arg-Glu 1288951.9790 1119818.5150 1032023.9980 681472.1741 551276.4848 632072.7573 2733173.8330 2960775.5030 2725558.5140 309278.0729 551993.2345 258586.0485 38566.3405 24800.8209 24941.5560
arg-leu 533537.4581 429892.0135 583009.1892 13901116.0800 346269.6612 362197.0926 1071179.4040 1025554.6160 1008806.2450 319490.6716 275494.1914 69166.0818 15278.5757 87773.0535 16118.8594
Arg-Trp 16378473.3600 16358810.5600 16724391.9400 12369113.8400 11917342.0000 12269151.5600 34052385.5300 34276995.0300 33239576.0100 13578634.6000 13850923.6000 959142.4962 14216.7660 13279.0415 13814.1405
asn-arg 305037.6256 261276.6864 123842.7737 276946.9533 141325.7859 333602.9586 1364385.9080 631528.3037 399650.1058 406201.6693 508131.0027 165641.8034 34774.7860 16339.3203 16909.9424
asn-lys 184459.1495 212430.0709 142160.8795 172796.9995 168983.6495 179201.0811 629570.6543 700655.1585 787200.9746 215802.4536 222679.9646 85803.5181 43926.0765 21918.9694 23740.1394
asn-pro 1151992.8350 563003.8857 425627.4444 129178.9463 155569.4800 214902.1739 140944.2519 1560942.3000 1713773.5090 223539.5379 245988.6765 61947.2652 15039.5334 16160.3116 16086.4495
asn-val 118399.6139 146120.7948 177551.6244 95794.4058 152195.2280 181318.5577 242013.7780 208162.6858 169023.5665 209300.9023 199094.2066 168859.0528 9838.6847 6765.0696 6837.9808
Asparagine 9746790.2130 8412936.9150 7945777.6150 4483895.9450 3852724.6920 4400130.8890 17226744.0700 18211446.5800 17975790.9200 7595802.9380 7568640.2570 1393975.5690 60380.6489 28354.8048 142715.6174
asp-gln 848726.3767 610931.2488 603397.1864 26122.2325 24841.5717 94139.2177 1290142.3080 1431814.2720 1328982.5140 39747.0506 219260.0646 75705.0872 16306.1709 44767.4014 15424.2082
Asp-lys 2055825.6130 1794512.5560 2277211.5990 927402.9197 1114439.9750 1267807.9760 4425922.7700 1998604.6400 1870560.4320 580698.4735 529415.3888 261385.6661 13374.9406 9210.6488 9272.9252
Benzene 81649057.3400 83228933.7900 79046026.9900 56358834.7700 59575982.7300 58068127.5900 115197366.2000 118485701.6000 122373806.2000 72737751.1600 71638404.1200 30083840.9400 124498.2619 204197.9886 193127.7780
beta-Alanyl-L-arginine 9648656.3350 8578192.6140 8504103.7030 14912332.7400 14927356.7300 14188475.6400 17785166.4500 18296200.2400 17063959.0300 14636968.1500 14804945.7500 4186245.5140 21848.4169 84819.5187 48917.6984
beta-Glycerophosphoricacid 4508155.1550 4483499.4950 4316937.5830 7910447.7050 8386868.6000 8571991.2640 4516037.8000 4583016.3750 4426357.3920 5762031.8950 6001832.2330 1506376.0290 46882.2645 1266386.0600 985046.8150
Betaine 8529003445.0000 7428368092.0000 7842045277.0000 8848093817.0000 9043436866.0000 7951807416.0000 8821080447.0000 8790208372.0000 8664732783.0000 8783671871.0000 8916848287.0000 5914556125.0000 4782274.1320 11712087.4300 12685172.3900
Biopterin 10174983.7900 9855981.3070 10152015.3000 8967471.5520 9468176.9010 9314328.3220 4339945.5480 4816676.8090 4572533.5590 6401017.3700 5892135.6920 405026.9734 22362.3064 14932.5572 15033.6844
Biotinamide 484738.3168 426423.8463 327759.0746 380775.8630 376600.2006 551354.7068 847034.6610 1255760.8250 813466.4968 744678.3705 773700.0148 501428.6570 10859.3219 8806.0561 9453.8813
Bis-D-fructose2^_1:2_1^-dianhydride 569337.2694 491186.7074 579308.7691 1898800.4510 1807620.2310 1839078.4620 791818.3704 967296.5679 840965.4617 1444491.9480 1477532.7280 60667.9333 32089.6333 13131.4116 13332.1935
butalbital 115405785.5000 106125699.5000 108272548.2000 116209781.7000 123704133.9000 114305369.1000 107926963.0000 98380195.2200 98419740.8900 86438164.7600 91937416.4600 538754742.6000 15939.6158 19471.9544 19208.5482
butanethiol 917266.8924 952797.5160 910593.1846 666051.0562 682683.3185 664082.8775 766957.4913 790194.1831 488374.8452 784404.5509 871329.1366 252416.8833 18573.0199 14064.8602 13704.1523
Butenylcarnitine 8532747.0340 8108719.8650 7450621.7010 7432514.2880 7606411.6010 7408794.9670 15654322.0100 16385699.5900 16040023.6400 12766174.5700 12347230.9300 3187878.2470 34647.9117 98802.4806 24347.5242
Butobarbital 94312.5679 98546.3053 123987.8203 15314.2385 31280.0973 79038.3684 205211.4835 222342.5717 183865.6693 15655.8649 16366.5871 67311.4299 11037.5694 10100.3620 9949.9202
Butyryl-L-carnitine 40376268.0100 41492705.2100 41282082.7800 38454342.2000 42295974.4500 39708260.0600 49563287.0000 50213871.7300 51625600.6200 40931076.2300 42498734.5600 676259.2330 96686.7094 61123.5499 45755.1042
BX9286000 5703761.9360 5650237.8130 5500611.1280 2133554.3410 2144687.8230 2285303.3340 8040100.6530 8339162.0660 8287891.5910 3262182.9010 3785081.4020 1045090.6540 20246.1803 19173.2501 19762.5012
C12-Carnitine 604853.1125 695277.0658 507129.9314 2962738.4720 2304911.7930 2006073.4720 1317628.6330 1053553.3300 1181913.3770 1037724.3460 887564.7243 171850.5224 19275.0470 21515.5165 22706.0033
C8-HSL 6477526.2100 6721857.4490 6388287.7410 10245115.1000 11614547.1000 10429852.8800 9687418.6620 9332588.7820 8210277.1150 9240182.1370 9869460.3360 8992891.2270 74879.1199 32038.8556 28701.4922
Calcimycin 524230.2071 479917.0149 244504.6112 235693.7612 391820.8326 171652.7542 238985.8342 113168.0827 133288.9760 542355.8902 255410.2876 198889.9401 14984.4524 15085.8489 15446.5025
Capryloylglycine 2082897.4750 2247572.3440 2540449.6700 2011861.5150 2378032.4240 2136543.1660 1317263.6200 2340175.0160 2032278.2640 665704.7936 2210750.9920 4927041.4980 313371.4762 210134.8682 216082.7025
Carbofuran 9007196.6940 9448956.1350 10473497.5200 6401379.6610 6836227.2980 6891021.5550 23868737.6500 24289419.2500 22689016.5600 10530710.5100 11685625.7300 26444636.0900 26236.0042 16468.3256 33945.3892
carglumic acid 634125.2883 469439.4138 547077.3695 280618.8799 310035.3729 345035.4637 855753.8249 897216.3027 935453.1970 225304.8822 280663.0738 57453.2627 61075.7900 23519.3705 16952.5124
Carnosine(beta-alanyl-L-histidine) 1171192.1450 957739.9694 977831.7952 605153.4237 602138.8340 648696.0062 2083419.2480 1986263.3850 1903058.3270 791098.8977 833092.3942 143265.6852 19472.1727 21219.4720 18107.7927
chavicol 11810015.0100 9265213.4470 8728498.1630 7871392.9430 8459935.6650 7199859.4330 5277346.1430 4817730.1230 5364641.8550 7112268.4950 8027570.3850 1993842.9670 193921.3136 231869.9556 277533.5917
Choline 8342491523.0000 8442733459.0000 8332636740.0000 11287992903.0000 11397903068.0000 11321537151.0000 10773725635.0000 10973821704.0000 10802393836.0000 12989064176.0000 12477414691.0000 12685230485.0000 1621245.5850 2989595.7380 5144400.3300
Coformycin 1595917.4170 1281076.7440 1970507.5610 1390507.2180 669747.8684 1380670.7290 4143707.9740 5002834.5950 4547886.1990 2461435.1210 2023384.5250 213826.7877 24793.0640 80518.7342 22709.7601
Coniferylalcohol 4533518.6730 5001514.8030 4222535.2550 3797404.7250 4390380.1930 448202.0202 4754289.1890 4371808.2630 2764484.3150 1670862.8150 3945599.7880 525620.5310 216485.6367 294957.9804 286742.3307
Coniferylaldehyde 8815591.1120 7784513.0460 7797415.1990 2234786.1590 1965609.3960 2203709.0330 14224150.7700 12549710.0000 13237798.4100 1414776.8910 1339693.8920 352784.2436 51267.3614 62361.8093 87431.1530
Corraton 1168298.1010 1029092.3280 1112361.5420 52760.4026 79343.1411 33884.5433 2315863.0720 2388281.6030 2354995.0290 22513.6505 25953.0457 52238.5957 14021.3559 12884.6594 13457.4813
Coumarone 2294455.9120 2094691.4450 2353709.6470 1105893.1120 1033226.5520 1132767.1570 3026561.1030 2927761.2430 2495215.4720 1406276.9700 2007197.8690 790663.4427 412575.8531 227280.4604 207778.2729
Creatine 6793651063.0000 6830972054.0000 6678568737.0000 9027541873.0000 9070925355.0000 8610323387.0000 7905650820.0000 7887999079.0000 7681130248.0000 10284428034.0000 10286685741.0000 6880155018.0000 271716.4193 11761934.1200 12394807.7700
Creatinine 3756386547.0000 3864623617.0000 3693188671.0000 5726023440.0000 6053856448.0000 5524500654.0000 5513143634.0000 5927995509.0000 5607578491.0000 7446691454.0000 7147219003.0000 2554023487.0000 1937166.5350 28170434.1300 30208892.8100
Crotono-betaine 70839151.5000 69738502.0600 63103554.8600 56193199.0200 57971763.1800 56105108.8300 57824729.1800 54653711.9700 52938981.8100 51664365.3500 49622073.5400 43330888.0200 4933361.7300 6924408.2870 6725886.7680
CU5774000 10238518.3700 9691396.1760 9690922.8370 10310330.7000 9294450.6500 9411435.0000 9537913.1200 7938982.2060 8100676.8870 9450951.2730 9093833.3730 25480495.5400 1112230.3530 1541633.2130 1615858.3490
Cxa-10 272037.9633 305050.3008 291954.4311 1321228.5400 1197309.8850 1002444.3000 902718.1943 928976.1702 1187057.9650 1132227.1790 1420908.8320 174649.9695 19978.6328 21163.2264 21472.2489
"Cyclohexane-1_2-diaminetetraacetic acid" 100217.9923 20980.6915 17315.7738 20025.1349 21713.5816 2953.0211 51422.0717 95428.1315 87862.5339 54988.3166 89060.7660 92844.4764 11557.7764 12864.6540 12045.2671
Cytarabine 16677232.9400 16314302.9100 15723030.2800 6520870.1220 6488398.9680 6761459.6840 21646586.1800 22862106.6200 21506973.6000 8429105.1670 8461067.1890 283550.3816 15433.7591 10628.4535 10726.6115
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 1301849.0600 1046904.6790 1097124.5720 60499.7457 55138.1777 60567.4517 3209161.8010 2372835.2940 2452860.0750 22507.0364 36262.1209 53904.1484 13673.7788 12565.2600 13123.8821
Cytosine 40747707.7600 39348289.5400 40151101.6900 13848318.8400 13764091.8400 14160496.8400 41534488.1000 42331754.9800 41238205.5000 17424401.4500 17341726.0100 525945.5178 77745.6696 402830.0795 468247.8583
D-2-Amino-hexano-6-lactam 2241099.8640 2858598.0890 2308063.9000 1222473.3910 1424227.6050 1259913.0130 3124604.7780 3128983.6790 2983137.7500 908694.8690 1134438.3200 33085587.8400 962220.8534 309234.3912 324540.1949
D-Ala-D-Ala 3677781.5600 3227516.0130 3718596.3580 2592021.7320 2402267.1940 2418938.2210 6292516.9890 6588208.1740 6346304.5080 2772646.3150 2646024.6870 191187.2623 113419.8613 21381.2959 18201.2573
D-Asparagine 87822.6243 85962.4930 54215.3441 13939.5464 14143.0295 13937.3613 163290.6406 103532.5096 139141.7475 14106.0327 14784.0912 171221.9753 13546.8276 9144.4853 9008.2810
D-(-)-Aspartic acid 17782895.5400 5743811.8960 6188563.6670 2865437.9600 2861416.2200 2945942.3720 29337993.0600 15157685.6400 13206809.0100 4518161.7680 4222669.4270 10657893.3400 35625.1417 2537040.9800 849296.9419
DD9275000 442642083.4000 523588843.0000 512140000.2000 194842896.0000 185964192.6000 190059157.8000 289200495.3000 269601624.8000 290069848.5000 199797663.6000 191743358.9000 150062720.8000 517262.6583 709851.3330 1347066.1200
delta-Guanidinovalericacid 289834.8954 301349.7625 298337.5779 302368.6174 303755.0557 306225.1153 817588.8075 786302.4398 771793.7505 667186.9404 617052.9606 98688.9887 71821.9110 11531.3041 12014.8352
Deoxyadenosinemonophosphate 344177.8420 677591.6096 658301.6252 389464.7282 271174.6455 347553.7967 1058492.5030 1096861.1200 1110688.5150 553236.2227 406892.6933 62834.3002 15264.4209 15835.8714 16756.7579
Deoxycytidine 3415829.7980 3421177.7540 3548133.5530 1784622.2400 1647734.1490 1672502.2320 3878943.2220 3920614.9830 3864062.7030 2418936.2590 2456556.2560 356577.1963 14885.6998 14746.8877 20682.9084
Deoxyguanidinoproclavaminicacid 924337.0607 1152436.6240 1128655.1390 832645.7845 1081775.2490 697692.6377 2374555.7480 2299719.0370 2396080.3860 2648239.3990 1466184.7390 124348.9392 24685.2521 27969.8568 27271.4412
Dexamisole 2807577549.0000 2743659103.0000 2915568220.0000 2079211962.0000 2289365029.0000 2252766465.0000 2273069383.0000 2163923654.0000 2149704188.0000 2245309362.0000 2380649017.0000 1341423439.0000 16865.1504 119859.9843 108944.6601
D-Glucose 6-phosphate 7540174.8720 7899903.4390 7280325.4150 7658152.4180 9787513.0560 10078486.4500 6819805.8020 6964896.5660 7182526.3440 12735882.9100 13989983.0000 83034423.7200 117831.9744 3509148.7070 5080008.5210
dictyoquinazol B 1874579.9650 1829380.7330 2066753.6080 685551.1040 805278.1998 828618.0686 4508215.5720 3950110.9580 3806488.4910 499525.4848 464939.2696 168259.4016 11598.3958 9232.9640 9714.9686
Diglycidyl ether 288336030.2000 262661225.2000 297342916.3000 163580330.9000 159624936.2000 139025889.1000 268617221.1000 280336087.6000 283487254.9000 154503001.9000 155284897.9000 143378170.9000 9041020.3040 5887611.5210 5926932.2200
Diheptyl phthalate 3232735.6520 3413588.6940 3078189.3350 2438903.8100 1849104.0880 2247087.6950 3350796.8920 3051386.0030 3407401.8800 951447.2568 1235688.9200 226340.5902 20286.9401 21424.5646 22765.3844
Dihydrothymine 907597.3963 921336.2102 1101881.4100 691739.3107 719213.8810 675640.4655 1781913.3220 2027218.4380 1648553.3480 64875.9398 1235497.2720 733000.8773 46770.7730 56748.9101 62951.5735
Dimethylaminopropionylphenothiazine 63383002.6900 59072024.1400 61867053.1900 39777988.3800 43485472.9300 40883203.1100 34618875.1300 35374852.8500 32127918.9900 43211358.7700 44608829.5000 60709714.7000 15192.8611 18388.9594 19209.8461
Dimetofrine 3962824.6730 4127464.6110 4138120.0070 8151858.5090 8411890.3270 7387057.5140 7908845.6870 7682367.7450 7862262.2730 12529703.2900 12766444.3900 217507.5964 241186.2487 57640.5445 22720.4225
DL-Arginine 1095236789.0000 1042244756.0000 1062700077.0000 917743156.5000 908067214.9000 915376363.1000 1379377455.0000 1408586285.0000 1357758899.0000 962160608.6000 956726734.0000 589089439.6000 4857895.6560 8589626.8420 9405735.3740
DL-Arginine-6C13 2769597636.0000 2637156041.0000 2685029877.0000 2586317583.0000 2564908489.0000 2589150057.0000 2069654634.0000 2099063330.0000 2030883704.0000 2551126705.0000 2535829462.0000 2913351177.0000 13229918.2500 35414741.8700 37335473.8600
DL-Carnitine 6502535.7240 6037960.6400 6107801.3770 6245276.2740 6148521.4180 6461898.6660 13569295.9200 14085008.3100 13980983.9400 12375618.5700 12931219.1200 67941626.1500 900033.7028 1443138.5390 1146794.6880
DL-Glutamine 1670779825.0000 1536670025.0000 1564358413.0000 1845915496.0000 1851385285.0000 1882627654.0000 2061879637.0000 2228832739.0000 1998928077.0000 2200411133.0000 2231078487.0000 300062157.2000 23415.8381 1409490.2930 1183200.5070
DL-Phenylalanine-6C13 3301584167.0000 3368080081.0000 3234184808.0000 3609657273.0000 3866895558.0000 3706197124.0000 2899002272.0000 2909810330.0000 3009011274.0000 3407536201.0000 3363084317.0000 1528005775.0000 1017203.7730 1601620.9210 2259684.6310
DL-Serine 30573057.6200 31680506.7500 31407141.9500 20217086.2200 21134432.4500 20913013.8900 41451882.4100 40903811.2100 40299937.7400 26916483.9000 26858079.4900 10305473.1300 25032.5172 91074.5482 24434.4929
DL-Serine-13C3 192240441.2000 184461193.8000 185208250.9000 189931414.1000 192618763.6000 192023264.0000 130426958.5000 131774802.0000 127352034.7000 166193439.9000 168524009.2000 62793291.9700 115515.9985 568663.8032 582259.6890
DL-Tryptophan 460919234.2000 462461582.4000 467893671.9000 327729311.0000 322761428.7000 317995073.4000 638962403.9000 656345730.0000 620937987.5000 365499607.0000 374225840.9000 10397492.6800 17479.0532 15276.9048 67971.4278
D-myo-Inositol1_2-cyclicphosphate 996723.5956 960944.9401 806797.9327 1667752.3500 1508131.0480 1624765.3270 1391099.7420 1303299.8470 1394793.2920 2004181.2940 2017371.8990 247554.0577 13440.4052 24376.0914 75739.9134
Dodecanedioicacid 738132.5960 708965.8821 745958.7966 876673.3317 1697083.8410 858324.2850 3966580.8640 1682448.2790 1405763.9530 207462.2276 1218571.6720 1231206.3230 456680.5154 413717.3317 359833.0060
D-O-Phosphoserine 8222948.2450 7992524.6430 7327602.0370 8971162.0820 8995473.3500 8846910.7880 13521039.4300 14073763.4800 12655882.0300 11731084.8000 11840877.2800 6381969.4030 43361.4806 360560.8835 34383.2537
D-Phenylalanine 5454712918.0000 5589094494.0000 6051326312.0000 7362642618.0000 7681719492.0000 7594086978.0000 8476164776.0000 8256405511.0000 8012490747.0000 11882744202.0000 12869276975.0000 14848854672.0000 253018.1945 1579204.0070 1743679.5870
D-Pipecolicacid 4409757.4630 5646538.7530 3384283.2980 2891573.1630 3157660.3230 4256017.5660 8576815.1190 8766792.1230 9072293.6290 7580264.5190 7761136.3770 841711.6478 1042389.1770 1228773.1150 1317517.6260
D-Proline 8655256.2110 8550204.5190 7801392.0300 7441733.3070 14972704.4200 15529344.9000 7870116.2070 8988694.4490 8064830.4600 16267776.1300 7632608.5660 124647949.2000 6025509.4810 4085759.9230 4128451.6170
D-(+)-Pyroglutamic Acid 942240186.8000 860119815.8000 873210639.2000 1034763414.0000 1039684810.0000 1063792854.0000 1185134456.0000 1273356229.0000 1160960249.0000 1276486266.0000 1289111213.0000 164084757.0000 172688.0402 4501240.3560 4079313.2360
D-Raffinose 4558591.9500 4688408.3990 5155729.2640 17992265.6700 17066730.0400 16856196.5100 6210654.7180 6268873.2350 5623846.0550 10530534.1400 10278909.9600 126323.9880 15657.0927 13229.6576 227084.8371
D-Serine 2285471.8570 2199947.5780 2435349.1370 2939319.9490 2376142.4800 3045922.0750 4132188.9550 3901669.1070 4320877.4770 4046364.7070 4443865.8170 1832679.4470 41444.7551 414029.3958 231289.7915
(E)-4-hydroxyphenylacetaldehydeoxime 2152689.5670 2135720.1280 2049725.9900 3646786.8430 3724132.1250 3541948.2740 6199962.6260 6288766.0000 5658229.4080 314038.7592 260020.3312 52957.8159 6586.2511 4850.0449 4729.9877
Ectoine 23619566.4200 23928786.5100 23968003.2300 15096434.4300 16618317.6900 15689537.9500 25516448.7700 26235954.5600 22397523.1000 17789633.0100 9799197.2300 1220361.4340 203003.4971 155825.0938 289698.7993
EDDA 3965830.9590 3798795.5940 3839098.3000 1302114.7900 1268829.9910 1386177.5820 3176477.6590 3474899.3260 3375355.0400 794839.7670 867523.8706 63326.9396 22811.4040 19379.7814 17665.4270
ë?-D-Ribofuranosylcreatine 2870903.1020 2597256.3030 2740306.7560 2599628.3990 2808132.2150 2634894.3880 4570357.9910 4691994.8180 4675510.8380 3421648.0070 3651040.0820 326268.6781 11035.0819 11143.2162 11082.1859
Efloxate 90100.1536 41262.0869 33816.7776 120350.7568 132103.8602 112526.3196 86505.6702 101203.3545 80154.7354 193068.4060 169770.4771 79743.2016 21318.7177 19917.5869 21406.1687
(E)-Furazolidone 2307673.6310 2203361.2320 3514126.5080 1050617.4580 903721.4997 924933.9976 2802276.8620 2437333.3680 1596327.2340 1295326.9260 2687399.1090 1231329.2760 13094.8621 10412.2033 10784.3409
ë?-Glu-Gly 1993895.0110 1508887.8180 1383515.7930 417121.0249 375523.9832 516577.6444 3151754.8280 3990568.2120 3371637.5270 355049.1620 516883.3506 85728.1042 22126.7898 20332.9943 21236.9518
Eglumetad 1396090.9690 2694645.7100 2591437.8440 1415259.0330 1376057.5140 1005923.8980 3596054.1100 2940950.1750 3583353.2540 1790944.3610 1864318.1070 204140.0231 22928.7623 17751.3645 18070.3544
EGTA 4741412.6140 5139047.1380 5325128.3690 5376071.1440 5545565.7890 5423343.0100 3341370.2100 2768111.9770 3222295.4090 4797936.8440 5315860.9480 672544.2689 28383.9754 20187.7225 20266.6604
EJ4025000 504487.7126 481466.8591 581533.6006 49131.0367 79413.8553 94091.3741 1187714.6420 1322191.6870 1173696.4760 112593.0857 144681.3332 149491.9376 27060.4215 33001.4996 34699.8429
EKK 6914181.6480 6098300.0490 4173596.2670 3076856.2380 3205139.5080 3276302.9410 13635663.0800 13693357.5300 13118851.0400 4061033.9800 4014560.4910 1802873.1120 24792.2350 17884.8594 18152.4833
Epanolol 2771871.1630 2633832.8360 2812354.9640 5063111.9860 5227420.7820 5094904.8530 7167825.7690 6828531.5950 6041026.4670 330502.5941 299449.5110 156729.3336 13100.4494 11712.2980 12051.9675
Epinephrine(OrL-Adrenaline) 1509485.7610 1928385.7040 1718060.6620 5361619.8150 4825013.5930 2771093.2970 5844878.3750 2369013.7230 5670733.5440 2608362.2090 5853464.2790 12565403.5100 31167.3670 33005.9969 57842.5370
epsilon-(gamma-Glutamyl)-lysine 1141611.1050 779982.0384 935302.7843 461756.2023 260769.8288 296847.3386 2338500.0320 2762844.5050 2433980.6070 555012.2432 398263.1056 149470.9503 29181.7094 17736.4087 18527.0123
Ergothioneine;Thiolhistidine-betaine 671974.9833 647203.2074 613355.2421 1314228.6830 1266935.4860 1295382.9150 419388.7751 414568.1060 385377.0579 618900.6737 630775.6277 94323.8214 11435.8497 10071.2490 10598.3485
Ethylphenidate 1025225.0800 983926.2419 974408.4143 1043972.0550 1121263.0840 1042728.0360 2308791.8090 2432619.6410 2233119.8790 1193660.4220 1221388.3000 903399.4888 16190.0531 16067.2125 12339.4547
[FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid 2592290.2150 2501322.6230 2514061.2240 2616773.1280 2763217.1340 2642273.5320 2712763.5080 1928540.5550 1693296.7260 2489116.4820 2925887.3850 2890972.9000 15873.0897 20244.5757 20732.5787
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 565723.6277 371874.0610 415165.8490 1650482.6230 1482067.6010 1546658.7760 536970.1574 990829.0766 751062.1746 2327552.4970 2146450.2510 845364.0302 15578.5078 16947.3421 17843.8016
[FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid 1309874.8240 899177.9913 2031404.9590 1738321.1720 814983.5746 1399881.3240 722642.3496 909006.6934 811678.4413 2377642.0980 2954918.1860 4464545.4600 25706.9140 30702.5014 32585.9712
Fructoselysine 2226094.6750 1673918.5630 1527861.4400 2651166.8760 2753333.8420 2547672.1020 5558153.9310 5508551.5540 5683751.2760 3836486.8930 3488255.2560 991051.1442 83096.6549 52189.2103 42484.0649
Gabexate 156811.2094 136151.5732 145988.1260 67380.0658 53659.6159 79291.1604 317137.5814 353834.1029 325656.2828 16774.3469 17397.3310 198821.5677 12164.3802 9179.2676 9406.2821
gamma-Coniceine 9492765.7150 9653329.3770 9287733.3980 4251754.8280 4206517.1390 3790331.4760 6491125.0150 6710428.2300 6525408.2560 3261988.3550 4287292.4530 789744.0171 884195.0173 450226.7074 476600.6578
gamma-Glutamyl-gamma-aminobutyraye 1086383.1600 1006864.4080 1060368.0470 909393.0404 831705.5277 909735.8769 2584553.0960 2646621.7640 2576064.5210 1191457.9980 1164911.2050 61052.8081 11311.5686 10469.3365 10917.0077
gamma-L-Glutamylputrescine 4655461.7520 4073374.0580 4621886.7830 5051969.3780 4820223.1650 5722934.4690 7602899.1950 6914612.4300 6763792.9000 5915155.8370 5696439.1060 2791125.9170 23749.7496 27223.9817 19722.6677
gln-asn 12322464.9000 10288416.9100 10675328.6200 802878.4029 768595.3161 767980.0642 21763808.5300 22657316.9800 22013033.3700 313402.3114 269132.2857 52851.6636 13059.7067 12000.9701 12534.5052
glu-asp 384164.6150 286354.0720 502457.6705 217338.2348 135150.7329 137504.4140 1128829.6940 1307998.3460 1236096.3960 277456.8463 180739.9702 70607.5329 19308.0312 73485.7572 16392.0569
Glucose 1-phosphate 24988104.4000 21747471.5500 20680779.8700 29635052.8000 31350396.4600 31853201.2500 31268194.8500 30902611.4800 30031132.2500 41495519.3900 43938458.5300 128488110.5000 391561.9304 3509148.7070 4984977.0510
Glu-Gly 702310.3558 588470.4978 581756.1394 298968.2683 327726.2505 298257.6276 968741.2331 1056696.5490 1067469.9720 450966.9115 483336.4172 107269.4409 15604.1267 15691.5947 16588.7464
glu-ser 907602.4321 657478.1424 730360.3505 358369.8010 346518.2950 424438.1187 1617116.8390 1760936.0280 1820037.0890 213362.8607 164685.3909 67408.4364 17300.5501 42997.3082 17004.6467
Glutaminyl-4-hydroxyproline 1243854.5100 556844.4035 409773.0230 131926.6110 158338.5333 159233.9955 1158356.3550 1731328.3890 1736071.7480 275094.0180 232707.4833 53235.4461 14726.5241 15169.7375 16171.0621
glu-thr 329672.4995 127202.0923 190649.7774 116568.6771 160971.5263 137076.4583 1634753.4390 1630949.9930 1779639.5070 381255.2418 352390.8001 96034.4153 36451.5950 20311.5162 20532.1746
Glycerophosphoglycerol 2033845.4540 2041317.3170 2085128.0140 1321127.9810 1375720.8540 1325506.6560 2765465.4330 3039162.8850 3032134.5090 1671362.6720 1810987.5760 177753.8904 8937.0173 8347.5401 8683.9167
Glycylglutamine 1346968.5930 938719.1601 811496.0886 41974.4602 163741.2256 45242.5088 1474799.8310 1802143.2540 1833122.6190 41562.8047 82393.1650 52584.5724 14825.6639 16502.0528 15450.9895
Glycylglycylglycine 1112594.6590 1113856.6380 1125030.1990 117516.1841 102341.6307 114362.4061 1593515.4150 1622114.7420 1329052.9770 126525.4171 140783.2450 62060.0296 15211.7768 13852.8951 14373.7561
Glycyl-L-leucine 3807365.7420 2753834.6580 4064905.6310 3034723.7550 1951048.0130 2808226.4740 3732051.6080 4384701.9070 5082168.1840 3062046.9880 3100545.6940 892168.1441 100358.5132 93609.6498 251545.4011
Gly-Pro(Glycylproline) 3761196.2800 3414902.6200 3543967.2370 1428491.4730 1260670.6110 1391304.7640 5843524.8680 5868298.5830 5693863.9200 983740.3107 1222088.0890 237156.6398 13163.8023 9065.2484 9148.9696
Gly-Ser 744593.2518 563785.0138 529457.8017 249477.5388 182288.3717 234090.0191 750738.0809 865720.7416 887507.5539 216197.5345 238144.8061 56630.5597 67950.6756 15307.0445 15592.0477
Guanine 158112976.8000 156995409.5000 159126763.1000 306197873.2000 302563437.1000 310703466.9000 156279265.3000 161753171.0000 149917492.9000 278863991.6000 269565963.7000 11659624.4700 21276.3614 249415.1032 1697930.6200
Guanosine 171417895.0000 168547449.3000 168300573.9000 208979892.6000 218361570.6000 222213519.2000 208042934.7000 215582930.7000 214457077.4000 291456761.2000 287353733.2000 2027586.1530 15682.2428 47971.7811 361872.8121
H3HP-DO3A 1507732.1690 2149988.3970 2581482.6220 1685929.2000 1767847.7310 1651820.8080 652690.8291 565061.4115 375121.7892 846357.3678 1048771.8760 130357.6041 22804.2862 22213.1036 21559.8592
HC blue 2 10361246.9400 7464429.4660 7582704.4170 3756913.6790 3188390.4530 3849362.6480 7153934.1590 6416085.3070 7239016.9920 3996951.4100 4767480.0870 5133648.3000 3385.2980 4016.3340 4622.6773
Heptaethylene Glycol 47131482.8500 48605334.7900 54331265.4000 40736586.2700 40917030.3200 46595108.2400 40355320.3400 44614772.7200 45496268.5600 55994052.7100 55874924.8900 185641261.1000 602292.7824 727405.4922 3083680.1150
hercynine 554699.4643 552259.4677 545978.7959 616316.6993 647970.9948 599852.3042 1028112.6930 1097160.3230 1053065.9010 1004327.3530 1028688.8520 89894.6139 49982.0215 51624.3466 67457.7562
Hexamine 213122.0769 160852.6956 174010.2764 162369.4784 131229.1328 138270.1692 169564.4801 145399.8771 143700.8414 182029.4097 146014.7769 65529.7929 15628.3464 12694.9039 12866.4336
Hexanoylcarnitine 8564827.6950 8365748.1980 8350688.7570 8573069.2670 8223543.0480 8406269.3810 11237235.0500 11456654.9500 11360092.3400 7894863.0270 7853787.2320 204783.4079 52369.2534 27456.8749 27884.6259
Hexanoylglycine 907724.9560 917901.4161 693658.8342 326139.4370 748168.8392 1165690.3780 560574.5446 350472.8172 739156.2780 932653.2835 397454.6801 16741275.2800 907696.1747 721386.9835 697110.1691
Hexatriyne 2346775.0590 1921454.4320 2563698.7170 2252106.0410 2394773.9980 2530149.3780 3014343.3610 2741146.8330 2658445.5730 2665563.4210 3940966.7110 4790412.9950 15691.3104 20012.7339 20495.1482
Hexylamine 9371928167.0000 9303489729.0000 9397988011.0000 8126428110.0000 8194153323.0000 8203965924.0000 4127753641.0000 3990192848.0000 3941200902.0000 1388347002.0000 1469143337.0000 519327947.3000 6901549.3390 12363224.8200 13230851.1800
His-Ser 630106.7214 404043.7880 938047.3860 431146.6893 397358.0687 339065.7926 1645549.6820 1608158.6300 1442064.3440 304782.4591 322611.5583 533146.0191 22373.7171 18235.9244 17959.8982
Histidylglycine 13458469.0100 11943204.1100 11611444.7200 5497917.1500 5123292.5440 5213104.1690 27471494.1900 28406704.3200 28479081.9600 6217113.2340 6134865.4200 3100961.1610 21522.0244 17942.4943 16227.2722
Homoanserine 611393.0496 669361.3590 598681.8624 348422.5374 314814.9554 331065.2007 855271.7979 825417.7053 802947.2722 207792.9167 161705.6314 94719.9683 22239.6098 19560.0968 19230.7077
Homoarginine 18133044.2700 18249811.7400 19078993.8600 6005120.9110 5463762.4970 5185169.8600 21732683.3900 22371484.6400 20585622.1900 3696646.5280 3834000.3710 2266674.1980 21793.1212 20545.6787 20740.3303
Hydantoin-5-propionate 726497.0807 646404.5963 604553.6895 134987.2339 95844.6122 89557.2905 941211.4386 1009051.7760 1015019.7190 375530.4927 186087.7848 63016.6064 16039.3046 14739.0151 15394.2773
Hydroxyhexanoycarnitine 2572058.1240 2509427.0680 2464691.1070 1695661.5140 1598803.7940 1617994.3910 3725256.7940 3745319.7940 3664909.8520 1762799.0340 1862628.4950 180424.8930 11741.8569 19897.5444 9293.9347
Hypotaurine 1457161.1540 1558620.6880 1529586.1220 1122367.2290 1181081.1260 1192621.7650 2057702.1390 2003859.4110 1966069.0070 1650067.1300 1577052.7870 96333.8159 11277.8150 10320.2081 10166.4918
Hypoxanthine 3836215081.0000 3803687567.0000 3788297326.0000 3444215025.0000 3548376919.0000 3610810844.0000 4242568173.0000 4330373484.0000 4308725367.0000 4346780799.0000 3907579623.0000 294521407.9000 130236.7754 3084543.6810 4418068.0630
IE1225000 8897215.0290 5460579.7370 14875549.4000 16605552.7800 1046983.5430 28118244.5700 18833682.8300 16748113.8400 24951813.7000 27761151.4700 24147837.8200 16181106.2600 10384.2892 8266.4680 8322.4507
ile-his 7163710.3220 7142319.8550 7229802.6700 4262944.9230 4509842.2370 2708708.7590 19056275.7800 19392348.4400 13411458.1600 6116515.7110 3592318.7070 199412.9071 28316.2205 26260.1770 27318.3703
Imetit 3144693.4600 2600320.3700 2655887.3380 3076829.1310 2704168.4010 3271500.9650 3506042.5360 3772702.6270 3585352.3730 517834.3390 3867359.1700 193694.4744 16017.2582 17040.3042 17248.4456
Imidazole-4-acetaldehyde 26073067.9800 24293260.7600 23476319.8700 34545361.0600 32719558.6200 32647641.0000 47770644.9700 48146614.9500 46494613.5300 50293087.4600 53311502.8100 14081291.7700 86612.7552 1076640.6590 905424.4385
Iminoerythrose4-phosphate 4251618.6190 3995733.5210 3732153.0360 4082471.2220 4131780.7200 4147168.1050 7338725.9750 7241500.6530 6864226.9870 5721516.8540 5926336.0750 3787859.6650 66942.0447 102717.0251 48955.7301
Indane 1729315.5810 1354397.7990 2734778.1220 2042542.0220 1809894.7400 1221668.9470 1592741.9270 1091645.1440 1603016.4930 1534715.6140 2165747.0900 104025100.3000 709555.4603 554687.7131 551788.2635
Indole-5_6-quinone 19289315.1200 17202086.1200 17550204.4800 24291674.9200 26360594.4100 23241102.3600 22772269.2200 24564642.2000 18967323.0800 39475679.3600 41278009.4500 79344807.9500 25748.7994 481058.0200 249045.5006
Inosine 496806781.7000 430369199.2000 488808601.1000 547507472.0000 493124696.5000 543333321.7000 522675191.8000 526015406.9000 501772283.8000 647245727.1000 580805461.7000 371228.9569 32552.7976 162801.4640 52544.5099
Isoleucine - 6C13 6233403485.0000 6234872359.0000 6359324464.0000 5167883719.0000 5155322254.0000 5162984168.0000 5668309614.0000 5685714325.0000 5563208326.0000 5694158996.0000 5789837283.0000 2188847737.0000 142429230.4000 10209244.7700 9363605.2520
Isoquinoline 1492423.9120 1471420.0630 1614315.3300 1150365.3520 1072159.6460 1050810.2750 1884474.4930 1875047.1080 1648054.7990 1155099.7980 1230311.7860 268530.5897 35053.3695 41685.2149 41606.2159
Isoxanthopterin 4703598.7540 4549992.3850 5076627.6500 5321006.9900 5013758.2770 5339558.0710 1125154.6800 1090991.1780 954037.2074 936691.3296 1155384.0600 303582.8160 30569.0101 21716.2467 91074.3290
Istamycin C1 11143733.1700 9961951.9750 9940088.9540 7990224.5910 7625716.8170 9165368.2380 8299127.4650 8096253.2500 9509189.7050 9359426.1460 9228235.3160 1339754.0820 42102.8901 141896.1283 147645.4551
KJ9800000 76188891.6800 73230833.7600 80129717.0800 77014200.6400 77321041.1200 71188702.9700 74978936.3400 70885703.6900 62051007.3900 73906171.4200 74192646.0800 122263406.3000 561630.1459 727804.6732 665040.2459
?-Lactose 2114122.6720 2165564.9810 2138287.0500 4217841.5730 4190739.7750 4174428.4740 1722954.0230 1603886.9370 1773599.4040 2839956.8070 2843031.3290 1282057.7320 10654.3377 11966.6894 13933.7782
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 5159683.8180 4410508.4330 4513189.6510 3524580.0980 2349368.6260 3376148.5940 11444675.4100 13725965.1300 11557923.7400 1878945.5110 3729853.4650 2552453.1190 44766.0230 41918.0434 41004.4376
L-Carnitinamide 54902183.6400 52218382.3300 53314444.0100 56364032.8700 55331034.3000 56024168.7400 65794586.4700 66672660.1800 65478397.3500 54083336.0400 53545562.6900 107526476.8000 31734.7009 475641.0446 1436291.7960
L(-)-Carnitine 2376704954.0000 2316186683.0000 2369735655.0000 2088236358.0000 2070221621.0000 2096637456.0000 3826379267.0000 3882733383.0000 3723587249.0000 2872488294.0000 2905724961.0000 1746486028.0000 3310898.2810 14867605.7300 13072473.5400
L-(+)-Citrulline 206199001.5000 193455427.3000 193190373.2000 140505583.3000 142288263.7000 142268614.7000 362695184.4000 376691851.1000 373637389.3000 215138542.8000 207588428.8000 5845303.5040 52053.7174 2174559.0020 12225740.9800
Leu-arg 13440120.1400 10670141.6400 10546905.1000 14872964.6900 14455441.3200 15036022.6100 26992991.2800 34791200.8500 34072765.3800 1519871.6950 1366362.6870 72419.3419 15193.5342 87773.0535 27313.8735
Leucylproline 10016029.7300 10126551.4800 10100731.2100 13688143.3000 13403490.3800 13733666.9400 11796217.0300 11155115.6900 11626612.3600 15635161.7000 15674141.1600 7274951.2520 32679.1179 226361.9679 56589.6997
Leucyltryptophan 1580825.9750 1647535.5850 1615567.4680 2176603.5630 2199786.4940 2127270.4780 3428597.0750 3280307.0250 3144215.3800 1814003.3710 1587216.0080 177882.6353 14555.4402 14634.9196 14687.6203
leu-gln 1105491.6630 1147966.6110 1133343.1050 464258.3226 368175.2178 487599.3544 2716836.4480 2729903.9590 1142356.3050 118695.9797 76322.9559 72152.3232 11305.6817 10094.5694 10042.7693
leu-his 2263714.4120 1998110.4730 1827485.4990 1082652.8320 1012177.9700 1301398.8540 7694010.8170 7888912.6500 8378094.0310 1080439.6750 486070.3684 64235.1401 13771.8837 16363.1238 14516.1120
leu-phe 6384180.7740 6317680.2730 6310576.2340 4278358.5400 3762527.1380 3840216.1890 12133736.4000 12016013.8600 11867229.8200 717994.7897 806603.0619 18710702.2900 27692.4556 28546.9217 29993.2053
Leu-Pro(Leucyl-Proline) 1922840.2090 2084103.5960 1970553.2860 535567.1193 472728.0776 528032.8852 3521618.9310 2985533.2530 3720505.9510 505465.7172 384738.0288 2320505.1280 31531.4460 156209.0231 127745.7077
Leu-Val 3161344.8140 3020880.5710 3059007.5100 3222914.7360 3413932.0710 3515887.2980 6009099.4600 6034745.9360 5839549.9240 5945309.4390 6147330.6960 3877158.9740 21074.4545 22998.7266 22970.9970
Levetiracetam 53478472.3500 96976025.7600 48059275.9200 43880198.1800 66648913.9800 64924172.9600 89610940.6200 165364432.3000 89290499.1500 16268935.3600 17151555.4100 13607203.1500 36459.6130 26986.0168 37977.9161
L-gamma-Glutamyl-L-leucine 2674612.2080 2710084.5490 2636242.1940 1634610.6900 1586941.4120 1566250.5260 2715297.0110 2888413.1980 4205714.3500 574534.0001 707282.7584 275923.2836 21010.0676 19347.8552 19460.3131
L-gamma-Glutamyl-L-valine 7152072.9830 4161126.7000 4617564.6460 1680508.6020 1507963.0240 1635794.6480 5615640.1430 4984887.1170 5080565.7920 1422613.0980 1942850.5860 2478339.4050 4275.1075 5803.2722 8573.1197
L-Glutamic acid 254719160.9000 242845397.8000 239132399.8000 288573738.9000 294359407.2000 297798950.8000 399330355.3000 423754784.2000 412229479.3000 455598536.2000 456223677.6000 74990106.4300 397381.2614 7076909.3840 3681575.3110
L-Glutaminyl-L-proline 1288990.6800 728352.0620 838185.7768 527527.7477 531019.3352 618545.7777 2973819.4400 3097393.6090 3249846.1300 872786.7694 744441.7533 61200.3321 12969.5449 14663.5802 13670.4151
L-Histidine 760133671.1000 619981090.4000 970211241.9000 890375657.9000 882040237.2000 873453563.1000 1613672537.0000 1740882661.0000 1645952021.0000 1604555948.0000 1548249644.0000 2233088892.0000 3267153.2110 87052347.0100 102382563.8000
L-Homocitrulline 1984165.9430 1818530.7190 1861941.9820 837899.3057 740415.0004 814447.0742 3293061.0010 3174070.1130 3161616.1320 730075.4497 846949.0625 147371.1085 11385.7611 15250.4908 21404.5632
L-Hypoglycin 676657.0029 1414927.2680 1456588.0940 881542.4619 1095027.9450 889224.2676 1193768.2220 818333.4457 806582.8572 950596.8618 906629.7868 417914.1390 197705.0274 181806.6780 175908.2222
Liafensine 596324.6529 549741.9012 415443.3952 380109.9687 548616.3891 514592.0337 519112.9634 564683.4979 507947.5205 629176.2054 356884.3442 241052.7660 20038.8236 21424.9240 20835.8584
Linamarin 2089407.1920 1571730.5020 1313727.4220 2314223.9360 2295971.4650 2424803.0550 4528261.6800 4686437.7080 4761001.8870 4926084.4400 5097736.6310 1431329.7860 61553.0845 53634.5442 24816.8439
L-Indospicine 2364803.9800 2213681.1620 2472560.7370 2650599.2780 2807738.3120 2943257.3960 5478930.0160 5571041.8450 5691722.8220 4782929.7920 4842790.0610 297569.1908 30357.3638 13275.4871 13927.4741
L-Isoleucyl-L-alanyl-D-arginine 807499.8955 774953.1698 834621.1101 3798705.9560 3718659.6390 3813356.4370 7594782.2970 7706817.3200 7479024.6420 330138.9677 328723.1337 146764.2795 8675.3679 6472.1182 6708.3531
L-Lysine 351020263.7000 312097062.3000 329901144.4000 265541394.6000 245959059.5000 242810291.1000 418531387.2000 430928745.5000 414331808.5000 230882144.4000 231170359.1000 159618025.9000 215643.3599 1894195.4630 1753798.7180
L-(-)-Methionine 13833448.0600 13653937.8100 13842770.5000 6089811.8840 6211460.5630 6128323.8230 21699209.5400 19631367.2700 18299394.2500 7379613.6010 7245823.2090 5004405.3710 57494.0041 33781.3717 21383.2742
L-MethionineS-oxide 2425601.1130 1927914.3250 2129252.1120 1544289.9850 1688460.6290 1979819.2300 3740936.4990 4294263.6230 4184761.4130 2539766.5710 3277936.3100 219685.3974 15803.0283 34060.5715 51421.3059
L-N2-(2-Carboxyethyl)arginine 602433.5006 495202.0384 426205.8690 281020.5396 254441.4583 263386.3043 1096950.9540 1212702.8080 1226355.8190 296745.3109 267035.1964 121101.3691 15914.1346 11493.0896 11833.6471
Loganate 737752.3303 721253.1291 875814.6295 723683.0349 653990.2119 655378.4672 2137407.6730 1892411.6390 1971422.9640 1074570.3030 1109060.3490 238450.5779 18839.2114 19063.0706 19270.1680
Loganin 272612.8090 380640.2521 295420.5932 202604.6871 275809.9800 264158.1637 513845.7449 522332.9315 559041.9188 626440.0357 567386.3110 31664.0603 6692.6374 6943.1882 7075.9528
Lotaustralin 520240.7957 518546.7751 538494.8817 721400.0039 616793.2460 677394.5758 651022.6658 603969.6201 564884.7153 439879.9083 479219.6742 76360.3497 15407.2523 13566.0756 14076.1523
L-Pyroglutamic acid 11000323.9300 8246150.8120 7920618.1440 12843822.0500 13799231.9800 13941239.8400 21240507.3400 21258142.5500 21781571.8900 21631358.4500 20302611.4300 1841226.1790 3080859.8400 2065106.0830 2006733.3600
L-serine phosphoethanolamine 45021960.9900 42782631.3000 42697809.5100 49920329.5300 49831215.3800 50235347.3400 75176108.1800 78809423.3300 74857625.1900 70280736.6800 70760852.3000 83608230.2700 48160.2927 2605098.3040 444243.3308
L-Threonine 62525381.3600 61646455.2500 61248429.7800 39220696.2600 40862960.6900 38650418.5900 104479837.5000 109669485.1000 102416544.6000 63518048.2400 64726585.1400 14434428.6500 157840.4192 436443.5942 686620.8337
L-Tyrosine 3076897.2060 2954048.5940 3532459.2600 1372017.5790 1234075.2270 1291987.9210 4540321.7440 4352815.2600 3800582.5890 2002526.0260 2858545.2670 408090.6040 15090.7920 38120.8314 16572.1920
LU3453000 1549957.6150 1357687.1720 1786033.6630 744733.5102 722134.6340 1017736.3870 1873675.7220 1943570.3250 1922468.6530 624940.3865 939471.1485 170482.1803 135943.5308 217177.5035 244585.1743
lycopsamine 522547.2837 530135.8105 642597.1912 516805.3048 457734.7786 506769.6686 655237.5334 730723.1903 751455.2819 459277.5569 494373.7951 232478.1048 17399.2263 14313.0403 18000.2370
lys-gln 223334.0589 231921.3546 146342.5838 287127.6084 299526.8801 266612.1523 1332803.1780 1614747.7580 1370230.1250 311056.4794 255699.6842 61194.6698 10679.6161 9836.1669 9521.7517
lys-leu 1843463.3090 1660430.3600 1566145.7290 1222530.3650 1342002.6110 1411791.2760 3055417.0810 3093693.0890 2878745.8080 200239.8042 141272.5755 122806.7067 18350.5989 31335.5198 17440.4558
mebutamate 17790967.4700 16850353.6700 17719279.5800 5188535.9620 4380508.3690 4525540.8720 16827757.1000 17426877.3900 16528370.8900 2778948.3840 2858532.6390 278034.0391 20880.5766 22216.5047 22377.4825
Medroxalol 36283463.4800 35565316.3200 43858220.4700 31090352.8200 48034172.3200 51543025.6200 55878303.0600 58834368.0400 56095323.9500 47384453.0700 54808452.7200 58598853.1400 12058.9410 14502.8458 14527.5571
Mesitol 7866944.5780 2556632.2040 7777229.7930 5322736.3630 5631795.3840 5535728.6420 8253189.3070 7871441.0100 6172212.6370 2516660.4600 4782321.6390 8440008.0820 684545.3989 1068557.1060 1128507.6690
met-enkephalin 3145913.6460 3547922.6350 3244618.4080 3440255.0240 3924786.9330 3676080.5150 2191735.9780 2046239.2140 2097000.3510 3237815.1050 3365965.7950 569662.2771 24838.7040 17103.3890 17170.2667
Methionylleucine 3020235.4840 3192810.2100 3061258.2220 1875817.6170 1882474.5420 1903337.8800 6158254.3380 6182194.7020 5948642.0390 462133.1545 512609.6182 342030.3114 16819.5567 12848.5390 13142.1395
Methionylphenylalanine 2626815.2080 2598718.8130 2686768.6380 1340420.9720 1242023.5550 1153536.3490 5822569.0010 5481365.1660 4239063.7770 284975.1285 283838.2347 233799.3941 17160.2367 15404.8632 15851.6210
Methionylserine 225181.6821 184970.1475 218885.2637 70782.2567 81558.4783 91534.3479 524296.4685 364637.4373 490787.5025 75433.5642 73905.6811 115378.9861 11569.1202 9830.8963 10611.1139
Methohexital 721969.3866 728183.0802 804339.5089 335996.5221 336235.3974 397560.7818 2365018.1970 2252272.9450 2272101.8680 397536.9524 379979.3643 189865.4348 11614.9010 8565.4408 8986.1076
Methylazoxymethanol 50164410.4500 111353529.8000 117571588.4000 199829332.1000 101619787.8000 275886205.9000 68856984.1100 126621513.9000 155819826.0000 106166088.4000 328200555.8000 38526952.4000 1294944.6120 3838305.7740 4929537.0880
Methylimidazoleacetic acid 2104180.6720 2450764.1880 1992309.8650 1623048.1600 1221641.1830 1567219.0000 7036573.4920 7128440.8670 7224993.8710 5261753.6070 5092974.7140 2787137.9630 650122.3506 299447.7394 296075.5977
methyl isoquinoline-3-carboxylate 928696.9659 446326.9406 906022.7109 1046687.4770 1358313.5350 931031.9251 960089.8699 845877.5909 981375.3317 865228.1336 837715.6684 397165.4791 16486.3149 11352.1163 11396.5053
metominostrobin 42273031.7100 34863188.1900 38080879.9100 71520630.0000 74949836.2300 68416222.1300 54027228.0800 48830403.4000 48511426.4200 81894472.2200 84566577.9500 217219730.9000 13878.9848 16954.6721 16725.3184
met-val 972769.5414 1047734.3510 1050377.4920 485721.4828 493636.2529 579306.8605 2308888.7130 2046214.1700 2106225.1670 146014.6500 175037.0054 125915.1039 11212.5839 8625.5351 8782.1841
MFCD00009506 904787.2785 81252.5975 1447982.9800 80382.2536 157792.1500 682969.5064 592322.2518 539020.5298 615291.6100 106542.8938 741816.1662 185536.2976 27434.8379 47151.9542 60990.0266
MFCD00020424 38910516.4900 37442493.3600 39961275.3300 39692076.1000 34773374.8000 35455904.7000 60609185.9200 60251801.7600 59369602.2100 13870822.4100 14670514.7800 243887.6541 17985.9460 18540.9123 19480.2576
MFCD00025555 22996481.0200 43622460.3800 26812245.7300 12497077.3900 25612492.5500 26460609.4200 52912522.3200 90608325.1800 92431861.3900 2375794.1670 2695286.2620 8962860.5000 28987.9517 34499.6293 30399.0878
MFCD00037215 1834348.1610 1212273.6860 1272015.4990 570070.6636 683639.8322 675643.1064 2909787.2170 3463519.3770 3026278.5200 1057460.9970 1451186.0820 79249.8321 13734.6403 65775.6858 14476.8560
MFCD00153469 10252698.4700 8373133.7560 9982018.1990 8974099.1510 8322389.5740 10271862.4900 10104248.6500 9377378.0160 9602769.4570 9434503.5520 10018489.8900 6675712.4640 206373.8749 243698.3503 249318.5303
MFCD05863969 4109432.4790 3443631.2840 2572713.9020 19071920.0800 5355066.5680 2890760.1850 1605809.6080 1277478.6770 960098.5672 4404541.5090 4822769.0550 55194205.7300 16058.8850 19437.1672 20304.8462
MFCD22416941 2522568.0270 780597.7520 361556.7953 21638447.4200 5198052.1540 1770725.5750 4305860.8280 1732291.3310 1974621.8400 5370035.2530 3705823.5010 9460496.5580 25524.4632 35077.8479 35014.1971
Myristamide 19791154.1700 17239777.4500 20008411.9400 15165478.4300 1834243.8610 2086664.4400 14965576.1300 1770782.3290 13302879.9000 1361448.7970 1425276.7570 3097705.6990 2972366.3670 2486038.2260 2544169.0660
"N1-(2-Cyanoethyl)-N1-(4-pyridylmethyl)-3_4_5-trimethoxybenzamide" 508804.5264 467994.0726 526099.6533 3754125.5210 4123961.3400 3667909.9110 3148580.3610 2869888.4590 2717926.0510 273838.7946 225624.3305 81308.9561 15954.6969 12582.7937 12568.3462
N1-Acetyl-5-methoxykynuramine 1878131.0990 1837305.9320 1993685.0460 976830.2376 1003043.3790 1033534.9630 5857255.5480 5456585.9990 5320626.1380 222475.5306 247899.1747 139639.8223 11251.7903 8525.5977 8812.8922
N1-Acetylspermidine 8056203.7300 8212086.1240 8681095.7310 3146966.0820 2909809.6830 2926069.1900 12429241.2200 12644119.1000 12276426.3200 2834007.0560 2753959.0580 6620861.0770 25426.2683 28833.6251 44086.6090
N-(1-{[Methyl(2-methyl-2-propanyl)carbamoyl]amino}ethyl)-alpha-asparagine 682425.7494 598241.1229 629528.3350 1017650.9360 1167792.2380 959575.7822 1634763.1340 1839269.0270 1476890.1290 1278625.6500 1425000.2650 114377.5985 15618.5938 12730.0928 12537.4050
"N-[(1R_9S)-11-(1-Acetyl-4-piperidinyl)-6-oxo-7_11-diazatricyclo[7.3.1.02_7]trideca-2_4-dien-5-yl]-4-chlorobenzenesulfonamide" 8466958.4540 8818206.4980 8930149.4750 26443838.7300 27804365.7700 27334046.0400 9858742.8280 9729473.0950 9479930.1720 19338761.4800 19660896.0200 1851821.0260 14335.4803 30962.8321 227084.8371
"N-{[(1S_4S_6S)-4-{2-[Benzyl(methyl)amino]-2-oxoethyl}-6-isopropyl-3-methyl-2-cyclohexen-1-yl]methyl}isonicotinamide" 2040761.8950 1712859.0990 1630750.0510 1326747.2970 1163018.9140 1304368.9650 6017514.7330 5911393.0380 5858819.0110 1991175.8940 1951197.2440 561794.0277 36650.0228 17325.8029 17821.8142
N2-Acetyl-L-aminoadipate 6713594.5180 6971113.1970 7173138.0440 3620721.1770 3804984.5500 3693922.3020 8550216.5740 9613324.5230 9358545.9300 4485804.1070 2446416.7130 804080.6304 22444.1975 31511.2713 42466.9337
N-(2-Cyanoethyl)-L-glutamine 918883.7619 741157.3390 867968.9041 164165.5271 175068.9635 147706.8273 1239918.8040 1380291.2870 1231980.7610 67627.0399 73428.0697 50326.4102 21198.7649 10252.0926 10492.5168
N2-(D-1-Carboxyethyl)-L-lysine 4223088.5650 4106056.5610 4105025.3810 3593408.3150 3321913.6640 3301034.0300 5071493.6870 5234052.0000 5106715.6280 3342311.1240 3436225.2180 545809.1851 15626.2756 14919.0158 15312.2383
N2-Succinyl-L-arginine 1048680.2520 485285.7284 410078.0350 164503.1320 194819.2010 198999.9821 1944802.3300 2058418.2200 2265459.7940 193846.0057 212392.0767 65295.6514 17494.4380 15506.1558 16193.4712
"N3_N4-Dimethyl-L-arginine" 116206592.4000 116327411.8000 122934996.8000 36093414.4700 34557487.5500 35458479.3900 141326846.8000 142180832.7000 139330628.7000 33333245.1800 33331566.5400 29451234.9700 55634.9750 69247.2112 108296.1306
"N-{4-[(2R_3R)-3-(Hydroxymethyl)-4-methyl-5-oxo-2-morpholinyl]phenyl}-2-methylbenzamide" 21824162.8400 21089199.0400 22280609.2700 22431495.1400 34352054.0100 22317168.7000 12098788.0700 13770207.4800 11972255.5400 22565874.6900 23039598.7900 1094575.0950 14327.4810 16047.8341 15858.8187
N4-(Acetyl-beta-D-glucosaminyl)asparagine 55508.6370 45429.2503 46394.9882 54647.8738 137810.2655 150560.0613 330454.4596 387262.6988 354026.3609 297326.8772 262271.7849 86145.4926 21457.4439 18188.2805 18407.9600
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE 204732.2743 171824.1433 197580.2614 240002.1193 142630.6980 287686.6339 433750.6703 416513.3015 357329.9506 366438.3351 519516.6411 218638.8079 16916.6546 17726.1497 18129.3913
N5-Ethyl-L-glutamine 3208686.6530 2835357.0950 3154630.8960 2728819.1210 2419684.1670 2456086.6870 2962085.3990 2900477.7730 2874038.6840 2768927.5470 2725907.5920 315998.5720 25360.5098 15617.2552 12635.2250
N5-(L-1-Carboxyethyl)-L-ornithine 2610720.6100 2315564.8820 2312704.4760 1456440.7740 1348917.9120 1327676.3460 5174205.6050 5257947.5630 4990896.3660 1138833.4080 1187342.4560 153083.8398 101386.3658 32986.9913 11987.8023
N~6~-(5-Oxo-D-isoleucyl)-L-lysine
N-(6-Aminohexanoyl)-6-aminohexanoate 18540044.7500 15493592.7800 17953408.1000 7588503.6500 7061970.3780 8485458.0230 23044407.2400 23060845.9800 21363307.5300 1854339.5590 1620107.6710 369697.9154 46421.2314 27793.1358 28389.6873
"N~6~_N~6~-Dimethyllysine"
"N6_N6_N6-Trimethyl-L-lysine" 33277491.0600 32422750.9200 31669838.0700 25926717.0100 25227220.6600 25195174.4400 52260010.0500 52969566.5800 51338884.5600 33789014.6100 31514071.2400 30331451.2200 128464.2089 97510.1340 137338.8315
N-Acetyl-4-O-acetylneuraminate 22923.3913 21342.9539 21600.1757 30131.0570 27782.5746 20556.8597 72573.1373 63374.5615 73035.3031 93298.4616 88186.1152 37585.3874 13986.7926 10730.5957 11370.3833
N-Acetylaspartylglutamicacid 450980.2937 388785.8730 227025.6667 1425685.5720 1431160.3430 1312980.1170 633591.6485 508799.8683 317908.7887 3028193.6880 2516401.5650 279528.7527 10397.0219 37685.3796 10006.2516
N-Acetyl-beta-D-glucosaminylamine 9528124.7540 9528302.9170 10156491.2100 3768125.2940 3753981.1270 3372349.0470 12931241.0500 12265167.6800 12149975.4900 4201132.7760 3974536.5830 391164.8511 15104.6546 10744.6262 11136.6921
N-Acetyl-?-D-glucosamine 35062346.5100 35589092.4600 43447964.6300 13823177.2900 16987052.6700 14001522.1000 50221782.4100 48443710.8200 47763300.8300 21389984.8500 22956022.8600 238335.6624 19951.7760 15097.4691 15712.3578
N-Acetyl-D-quinovosamine 2210297.3960 1937826.5380 1881939.9640 681744.7304 478944.7186 678100.3037 4416213.1250 6328125.6540 6572078.8040 392982.1651 431831.3500 119833.8861 22075.5900 20619.5049 21450.3989
N-Acetylglucosaminitol 4349754.5420 3725504.3180 3249131.0340 3717998.3760 3790904.7720 2455007.6310 3839546.3480 3900800.0230 3817604.4540 1998748.3870 2089741.2460 669059.9895 72074.5111 96379.1308 79208.8601
N-Acetyl-L-citrulline 1070969.6750 1151298.9410 695953.0974 385540.5182 501765.0210 258651.4124 1628884.5090 1666373.4800 1683065.5670 314581.0439 258332.6258 144013.4365 12968.5742 11941.0491 12265.7823
N-Acetyl-L-histidine 829397676.9000 797483991.4000 792719806.4000 994082687.1000 1033217568.0000 1015346522.0000 1543560614.0000 1540405688.0000 1522365088.0000 1632242317.0000 1660688391.0000 536779926.4000 37816.3736 2506177.8190 1974832.2340
N-Acetyl-L-methionine 19562791.7200 19336484.3800 19832006.5300 4799991.6950 5047207.1580 5739395.7690 28388133.9100 30478385.2700 27960873.5300 6291915.0460 6806601.0130 706598.9399 99973.4718 119437.2035 119888.7817
N-Acetyl-L-phenylalanine 1445267300.0000 1399218672.0000 1485381230.0000 1470585679.0000 1582105294.0000 1518845022.0000 1385026941.0000 111791815.9000 1297276455.0000 1168365465.0000 1234281605.0000 2883765100.0000 17665.1183 113561.4632 356226.1616
N-Acetylneuraminic acid 5199949.6380 4688788.7480 4644361.4980 5327827.6670 5634598.7330 5696711.1190 8564080.8140 8668124.8500 8502111.4550 9387182.6650 9801010.2370 12905484.5700 110564.3068 665224.0152 614132.5181
N-Acetylornithine 7542261.5910 6985711.3850 7304208.0010 8183230.5450 8243233.8390 8896196.3200 5904924.4590 3779490.0250 6356284.7030 5569304.7590 5547707.2920 580074.6657 34164.1956 51764.6870 66909.0711
N-Acetylputrescine 2975199.4770 2874560.1400 2907610.8800 887440.6638 994721.2469 927712.2628 4336448.0930 4447152.3930 4093167.3780 917221.2534 976448.7899 481276.3564 332565.8408 72274.1191 130833.3182
N-Adenylylanthranilate 2685493.6050 3038974.9570 2864757.1000 3128932.8690 3680663.7460 3254395.8320 1722662.6340 1526515.3780 1627703.5160 2230206.9710 2830601.1390 501743.8705 22314.1298 15365.0224 15425.1026
N(alpha)-Benzyloxycarbonyl-L-leucine 3562591.4120 3056256.0010 3498452.7670 5135169.7450 4528858.7610 5174384.6250 6669495.8270 6493078.0880 6329326.6510 6940128.2770 7149976.9870 213395.7043 18853.4023 16885.8876 17008.0671
Naphthalen-2-amine 2940532.6490 2557088.8340 2706242.0360 2037702.7820 1942756.8530 2005218.6040 3709629.1090 3602062.4920 3767680.5410 2186813.8240 2425709.0060 426760.3655 15799.2015 14481.9623 18239.0731
Nicotianamine 2252981.9700 2248885.5030 2319533.3440 1467621.2830 1495254.8100 1583818.3630 3080824.6160 3281960.7860 3001728.3280 1870149.3460 1909745.1150 48252.7538 12038.8248 9572.5095 9701.8503
Nicotinamide 1186119714.0000 1374957219.0000 1452455948.0000 2084714390.0000 1598150090.0000 1780292871.0000 1887485284.0000 1510245004.0000 1600092020.0000 2501324352.0000 2753075981.0000 2218371665.0000 399103.4241 4660453.2620 1912282.5690
Nicotinamide 1-oxide 10576569.7200 9977633.8660 8922390.7010 8259450.7450 9221634.8290 9310000.5730 10602649.9100 11382419.5700 11571530.0300 9673798.9020 10195736.2200 549325.5748 63565.1309 98287.5037 100580.2793
NLK 6975084.6970 6155521.3750 6054564.7040 8432990.3830 8505634.5440 8834375.5110 23777549.6300 24375143.2100 23132230.7500 16598085.5500 17640382.7700 942897.3249 26373.1477 10606.4557 11110.1403
"N_N-dimethyl-9H-purin-6-amine" 8241402.6040 8158641.7470 8642430.9080 8165372.3620 8574418.2360 8403735.3890 7755766.2400 7643618.0870 7898942.9330 5063698.1790 4945751.2560 5585277.5070 14588.0832 14704.8855 15238.3830
NP-003469 4291777.3200 4157593.6640 4260440.3620 8619717.1720 8886360.4540 9339956.8970 4366678.3600 4337319.5240 4216561.3730 11941017.3700 11375780.9200 223901.6826 12881.1109 11836.8529 12363.0917
NP-012972 532310.4680 534152.7089 517289.4014 660051.8867 792552.6296 610987.7561 3053422.7160 3438030.6660 3143443.0140 3316778.9210 2905573.9000 93821.9149 10555.2111 10167.1171 10354.9564
NP-015114 5425058.8040 4979340.4260 4979720.0190 5672228.3260 5651285.9440 5621068.7790 10150150.1700 10660519.2900 10610763.1500 9897142.1580 10079417.2200 1403296.3030 20163.2673 18619.1252 19004.0088
NP-022238 1376285.7650 1386143.3610 1390249.9730 2441337.4770 2770909.6020 2598897.0430 2712468.4310 2712654.5390 2584957.7660 2439115.3200 3314503.8550 68673.3869 8647.8994 8152.8919 7665.3225
NPYR 26941414.0000 22830805.5300 23076225.8900 30821971.1300 28217279.0100 27751113.5500 28102451.7800 29137787.5500 31672090.5100 31080607.6400 31445715.2100 4851092.3480 281310.3903 368417.0700 337465.9901
N-Ribosylnicotinamide 10522800.8400 10580622.8700 11025860.0300 3213234.1660 3773035.6850 3293053.3420 9422485.9330 9542451.6000 9188628.2040 3904857.1780 3888360.9300 2889895.8180 21232.5942 15924.5033 526018.6231
O-heptanoylcarnitine 528192.6386 522196.5531 575363.5026 575088.7727 464114.1107 412705.0487 839164.7685 886193.4109 809169.1663 528946.8024 380590.1402 246101.8135 20405.3251 21375.2734 20917.5470
Onapristone 14999622.0900 14954236.8200 16523712.0300 14083035.4100 13566536.7600 15031203.3300 11678876.1500 11758126.5200 11022633.4000 14471266.5900 14408869.3400 362889.4589 26191.6025 19447.6116 19115.9751
Ornithine 9651097.3280 10067636.9100 9807562.2090 14281106.8100 11990876.3700 13893884.2000 15032006.3300 14001504.5200 12604966.6700 16474019.6300 19054048.9200 3911514.7170 39389.9088 390954.8413 196806.9540
Osthol 2309823.1800 2186884.8400 2443518.0770 1612291.0380 1050161.4390 1650167.0020 2264104.9250 2097339.4690 2169074.5230 1980014.6130 1655189.6750 406995.6500 54447.3975 68090.2869 71696.0774
Ovothiol A 115253956.8000 133408438.0000 117296784.3000 125065301.6000 126114603.5000 125842002.8000 249559483.1000 271072130.2000 247670598.9000 168595068.5000 160301433.3000 5797097.0130 47788.7421 9808227.0820 4815813.2380
Oxibendazole 102567015.5000 102729455.8000 111282515.0000 87240702.2900 92833827.9800 91060352.7300 81642887.5700 77163221.2200 81680822.8700 97085607.1900 100886070.9000 144136677.1000 80011.0350 32799.6460 58395.2620
Palmitoylcarnitine 2871800.6040 2008582.4710 701242.1411 27944697.1400 6244084.5880 2529635.5790 3804365.8660 1512897.4870 1812333.8920 7237289.3060 4749437.5810 10124228.1400 24934.9612 33368.7806 31319.6348
Pantetheine 6575915.0600 4664032.1470 6101204.3340 2504267.7490 2177621.1150 2758463.0110 4514987.8240 3853044.9700 3767413.3460 2422416.8870 3288922.8190 1436129.0630 2940.9624 3489.1721 4015.9301
Pantothenicacid(VitaminB5) 137800248.8000 134541588.7000 138389241.3000 92746553.1300 94169024.0100 96152409.3700 161374492.9000 164921061.8000 159431728.2000 114043324.2000 115140135.8000 413537.2280 58705.3652 199616.6493 175547.7170
PC 3447428.1630 2316359.9710 1083392.2870 9454697.5860 1602215.7600 589516.1395 1584146.9870 930976.6247 964503.7728 2627681.3850 1890774.6970 596868.6202 25397.7839 28338.0219 28404.0390
PC(o-16:1(9Z)/20:0) 756176.2831 274585.3431 190618.3435 3719528.4820 431552.7027 277998.2548 197828.0492 125787.0498 111680.0717 686160.9304 606477.4561 310489.0059 24858.3833 26577.8563 25847.1139
P-DMEA 160075.6905 193099.1360 182090.2982 179447.7612 188571.8608 201195.8391 229910.8456 204468.8509 209094.6408 240462.7306 222882.6310 113833.4177 20852.4096 16187.9568 16372.1474
PEG-4 133611365.2000 201232400.0000 213970933.2000 218537122.8000 144920066.9000 228346120.3000 143241513.0000 153767255.4000 157749538.2000 178263120.7000 192367955.3000 161949109.8000 3091228.0360 9070577.8110 15103677.4500
PEG n6 63855896.0700 59224220.5400 67926864.8800 66899213.9700 65857544.6600 73441113.0900 60439914.5100 60435530.3700 61409115.5100 81170837.5100 81348679.1500 92535601.6000 2388069.1640 3286394.3930 6554867.9210
Phaseollidinhydrate 156075.5987 139775.3638 157694.9519 253029.8155 315826.1394 130565.3842 162863.6100 132517.0301 112524.1991 2759518.6550 67483.5541 7068237.1860 32365.9376 44633.5104 29580.8994
Phenacetin 4237270.6100 4317740.4780 4507207.2820 3897571.8100 4003900.7700 3946606.3820 5217825.7550 5068475.6980 4873591.4390 4039065.5620 4011544.6330 482201.1745 250714.1641 129259.0332 31534.0112
Phenylalanylarginine 5154011.4970 5325447.8150 5956261.6670 2939296.2680 3131323.6790 3119455.6470 11668747.9600 11649064.7600 11311439.5400 1456041.0830 1203005.6500 71142.1846 14544.4250 14568.2526 14268.4865
Phenylisocyanate 4152630.7220 4320991.0300 341521.3351 6779688.4190 6697984.8040 5831154.1370 6322539.0620 4802013.1560 5252946.0290 9587517.9350 8012781.4560 7996370.3840 54328.4712 93768.1446 111873.2141
Pilocarpine 486031.3684 445394.0721 393681.7599 140932.9851 185187.0784 141883.4891 501143.4632 511787.6621 585984.5963 132452.4264 150419.4897 141291.6664 11481.4819 11573.4106 11993.2973
Piperidine 47126602.5100 46068160.0200 48087581.0700 59756153.1500 59959192.5000 59907101.9200 66450846.7000 66188691.1300 64938605.5100 50584120.0500 51701926.6000 38461585.0000 919577.1192 984946.0715 1015885.8400
Pirbuterol 8941846.2810 9406152.0320 9597550.6140 13835491.4700 12774466.6700 12240704.2600 10459268.6900 12026580.0600 9509801.2120 11758027.1800 14833244.8500 11479941.4200 19568.4669 21918.1244 21659.9672
PLK 22556775.4000 18591148.1500 19727950.8700 20219576.0600 19383820.8400 19134777.8500 27378638.9000 26402092.3100 25333665.2500 26581806.2100 27151794.5900 45938398.3200 252046.2182 2572389.5450 2651489.4150
PPK 4319088.5680 3860478.8230 3835253.8570 2830817.4700 2692831.9080 2386988.7510 9813329.0330 8653852.6230 8506239.3900 2596104.4010 2838299.5480 2638220.5680 69349.2097 32680.2497 34136.9775
Pregabalin 7180432.7540 7641364.7660 7533243.2290 35411081.4400 35705982.5900 35522339.8900 11607674.4200 11853461.1500 10936209.9800 63722393.8100 63316644.6900 57191972.5100 14286.3693 97855.7477 22746.8049
Primidolol 7802776.9540 7707783.6460 7666603.1520 23418523.3500 21862690.5200 21229372.5100 25570530.0400 23551379.9000 23252618.1400 2822187.5460 2836837.2580 240429.9059 30936.8294 41833.8122 41603.3517
prinoxodan 3523435.4390 3581629.0750 3378181.2290 5871388.4260 5887718.5720 4860540.6060 6859585.1700 6552848.1950 7558642.8400 6583004.8220 6174595.2730 222372.5609 22324.6809 23648.3788 23993.6892
Procollagen5-(D-galactosyloxy)-L-lysine 452560.1356 441668.7541 382220.1241 431820.0002 354009.0018 477641.7215 896799.4435 919516.1765 947868.5748 389268.4501 508607.0792 231768.6841 31172.0585 22621.1600 23741.6804
prohydrojasmon 779884.9255 743579.5547 748092.9995 756061.7030 691306.1515 116628.6423 95628.7155 526244.9099 108612.2280 704452.0355 822138.1590 300378.4613 71788.3641 76629.2906 77110.4528
Propionylcarnitine 21299798.7600 21739544.5500 21785791.1700 18398631.3000 18845337.7100 18408962.0700 33301671.6600 32550567.6900 30915240.1000 23238587.5600 20129206.0800 1640849.8920 195435.5411 99630.0018 124367.2986
Putrescine 40922871.7800 45294094.5900 50001416.6000 22046005.3000 21531685.7900 5368698.7270 22773477.5400 22527371.8000 20306120.6500 22515064.5000 5259675.9550 29525121.2400 785478.6191 3925477.9990 4434476.1730
p-Xylene 2848753.5100 1635634.2260 1622863.4270 4003525.9480 3498867.2080 5722493.7010 6150617.5380 2877065.9380 2989693.3060 2957684.5880 2054565.8050 4723510.2140 349180.1185 505585.8769 663337.0239
Pyrazineethanethiol 291804.0082 418697.6066 428696.7833 247982.1288 390679.6623 344119.1659 1445959.4590 1579356.8120 1492443.0330 460174.6610 628430.8220 82589.9721 17796.1888 20120.6629 18757.8893
Pyridoxal 16803522.4400 16479517.8400 16056194.1700 15163609.5500 14068375.3100 12956631.3000 27589552.7600 28592848.8300 26070815.4700 32758469.4600 34026861.4700 15683776.6200 121816.8882 2476068.5290 140109.7828
Pyrrole 2072083.4910 2169998.4270 2567294.3180 3308601.5750 2830932.5570 3030711.7250 5924224.3280 5923764.7960 5521747.3110 6327162.5760 5739027.5930 2451029.0460 451549.3719 492140.4826 579255.4671
Queuine 1503723.0170 1812492.8970 1914915.4590 913828.1364 972686.4409 1417268.2620 980881.9863 3278518.2930 1161255.9630 883378.7210 2366273.8970 503607.4374 8226.3451 6513.7292 48297.9333
(R)-3-Amino-2-methylpropanoate 20666385.4900 19539708.2000 22437710.0700 16936931.2900 16279174.9400 15567706.5700 21057305.7500 21351679.9000 21142038.2600 23322034.9900 26374692.8100 39949138.6200 1118231.7700 2490734.1030 1652819.2980
(R)-3-hydroxybutyrylcarnitine 12814699.3100 12559202.2500 13112864.6500 11655131.9000 10770831.2900 11321826.6600 18024729.0900 18770809.7800 18108720.1200 12970267.8600 13321699.2600 1138613.9880 19914.8771 21705.8410 25460.5980
(R)-4-Dehydropantoate 2177455.2430 1303250.5020 1448734.4900 1559296.8780 1212524.6080 1284424.0680 764842.1095 797318.9524 788693.0698 1043979.4680 1092210.7300 159913.7438 22441.7962 53587.5439 17353.8178
Resolvin D1 4986760.9430 5312799.5290 5841208.3860 4931033.2790 4544685.4100 5024499.8600 4677469.9390 4404434.5260 4191887.7060 3943188.3370 3868107.7980 156494.3439 27532.8945 26819.1265 25953.3805
R-(+)-Etiracetam 3051141.2260 3334662.0830 3217834.3880 2483143.3180 2154342.6040 1909955.5210 5136175.0410 5445336.5580 4777949.2790 1400018.7150 2364018.8350 3574104.6230 150859.2862 33357.0572 34906.7476
(S)-2-Acetolactate 754515.4106 656486.2680 728568.2606 889694.5610 818193.0338 918577.7947 458002.6436 645731.8463 785712.0402 974442.3773 994599.6436 248621.4371 18769.3458 16029.7771 16247.8655
(S)-4-Amino-5-oxopentanoate 1518564.8120 3763232.3820 3178574.0310 1498913.4890 1545363.2820 754821.3758 3037956.6110 4619557.6620 3585852.9400 1514234.1390 1508780.3480 245988.6370 158878.8164 165305.4936 173672.7738
(S)-4-Hydroxymandelonitrile 11737735.3700 12224246.1700 13984140.5700 14425271.5000 7515829.6970 15235729.8000 17172348.1200 16694483.2500 14529166.1000 18370231.8600 21324912.2000 22206146.5800 28040.7084 33497.2650 36171.6616
S-Adenosylhomocysteine 11747437.4400 10568445.7900 11565192.4100 12946196.3700 13161207.1600 12695048.5700 14851879.6600 15730232.4900 14853156.1500 20325735.8600 21104314.0000 193877.4084 22098.3112 20927.2288 21570.3848
S-Adenosylmethionine 6488055.5020 5041631.9110 6453658.6510 4218720.5300 2969777.2280 3828509.5620 16431728.4100 25875199.0300 17353200.8500 6986347.8930 4365670.0840 1842579.1500 106156.4149 93676.9337 64406.9937
(-)-Salsoline 902533.5633 81247.3516 847236.5334 774285.3045 1522475.2360 801678.2923 1252402.1200 1148938.4850 1297103.9270 866583.2417 1278430.6270 251591.1688 128764.4938 100834.9926 113150.5894
Salsolinol 77806985.2100 75796654.5700 79514275.5400 41161134.0600 40438117.5700 41747259.2100 106211096.9000 103913668.2000 97967282.5700 47263166.7400 247449.4811 998519.7650 900790.2823 91237.0341 172954.4617
(S)-Carnitine 170231908.5000 170699617.1000 170718849.5000 116547560.7000 109453088.3000 108708126.6000 331838145.3000 309276030.9000 309718348.4000 16288298.2900 16181250.7400 27199216.5700 46239.5246 61809.5482 58812.2654
Secnidazole 1007958.8060 649480.7840 580219.9946 581129.3489 590243.3175 589294.6001 1162025.2330 497551.0391 1148566.2490 909775.4773 1373870.4470 86832.3488 14074.6977 38170.1633 15480.0106
ser-arg 16715964.6400 14823610.3200 14616002.1500 29390965.3100 28787824.3300 29117134.9700 29011393.0800 28627295.7300 27393169.5300 45111223.6900 43991102.1900 22794362.9000 32458.9644 51813.5894 20991.8044
ser-asp 325069.3764 336853.3243 304125.5958 189056.4174 154157.1299 214479.1057 711826.4958 825640.1658 776103.1330 149540.0944 177339.8527 91241.0656 23750.1269 19395.4171 19629.6765
Ser-Ser 4064561.1430 2952938.1300 2892462.1080 1575103.2220 1681020.2390 1712867.9300 6967516.7500 7338267.1830 7493679.7190 1211360.5190 1152244.6060 78047.1025 19765.6879 67644.3188 25184.1288
Sildenafil 511965.8838 612729.9805 719326.2127 552258.6520 735166.4288 614786.2291 719192.3522 864721.7242 878143.8662 610751.8311 687697.7111 88198.5639 17429.8913 16978.0355 16429.9689
S-Lactoylglutathione 6795841.8290 6515571.8460 6149592.8200 7564835.8470 7622072.0180 8177155.6230 13361010.6600 14039187.3500 13258755.0000 11084869.5400 11441064.9000 1889717.7730 12941.9779 13617.4343 13936.7799
(S)-Methylmalonatesemialdehyde 1038854.6460 988552.9392 932748.3927 508754.9403 487875.7314 493063.5880 1288430.5340 1244615.6540 1200973.4830 234422.2645 399987.2934 1895126.3260 29164.1389 94171.6174 185433.1485
sn-glycero-3-Phosphocholine 313541242.9000 239008966.9000 220946927.7000 278667883.8000 283762705.7000 287210803.6000 377769059.5000 407626950.9000 410471675.5000 533520778.3000 518832986.0000 291800638.4000 41416.7113 6440602.0380 2121356.5980
sn-glycero-3-Phosphoethanolamine 28803042.3700 28844907.8600 29524623.7200 37263146.6300 39929467.8000 38825503.8400 30570569.3200 30762032.5500 30082222.4900 59659030.0000 60214045.8100 314385.3386 9846.5354 142325.1923 84121.8326
(S)-Nicotine 575277.9630 631344.5766 522687.8787 1824590.5080 1857281.7290 1649905.5900 1466106.7640 1206171.7130 1175741.0850 1209041.6840 1002002.1130 197972.4910 21644.4414 23688.3316 25095.8633
SPK 2791986.1500 2476338.5590 2375159.3690 1439694.7590 1430155.0910 1539636.8250 6019015.0780 5965774.1220 5672413.3050 1995694.5490 1912626.5610 1357801.1300 52563.3773 24770.0630 25560.0044
[ST(2:0)]5alpha-androstane-3_17-dione 2592288.3090 2501321.5510 2514056.7610 2616764.2570 2763207.7670 2642262.8180 2712763.9890 1928545.0260 1693299.0300 2489111.2720 2925885.2340 2894615.6810 16678.1537 21271.3561 21784.1100
Stachydrine 46151172.9900 43686941.1600 44736123.3700 49823613.8800 48953186.0600 51190256.4700 66442962.3500 70640597.3200 66434299.3200 56640842.6000 56408202.7500 52445403.7500 407014.9193 624662.4421 1342703.9270
sulnidazole 1799945.7520 1394900.4330 1337497.4000 1975356.6690 1938397.0260 2003310.6680 6409024.3870 6743037.8510 6638629.2440 8256316.8720 8424614.4010 314038.8442 214976.9408 268255.4293 327284.7347
Taurine 100955599.8000 87701207.5700 97944686.6900 84422786.0500 83794702.0400 76116175.2100 107271222.7000 114349151.1000 113724919.0000 88540634.7600 88101404.3400 348585665.6000 53103.2328 45668.8622 574379.0689
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 3090728.4010 3210021.9100 3037772.5720 1296826.5700 1175823.5190 1267461.3380 4705404.7690 5176886.3510 4978317.7000 641695.0638 654236.2268 294810.5162 17968.5991 13250.9931 14099.5521
Tetramethylene sulfoxide 56249055.4000 54019851.4100 55301209.4500 43414914.1300 41373365.4200 46176094.7500 33394711.5900 33695178.5600 32763714.4800 15111771.2500 15752986.8300 3562301.8310 22310.6626 27149.4070 28789.7159
thr-arg 2748513.7170 2484994.6320 2210884.4400 1795062.4180 1840718.9580 1628248.4830 4687335.2150 4731102.8300 4386254.1080 1474388.9070 1474409.5410 173624.3166 28837.9408 24816.9908 24738.7422
Threonine 4191312.8190 3824529.2120 4445729.3280 9387491.1540 11779175.1700 8681590.1220 8690250.6400 9670953.9690 9547418.0040 10703756.4800 12010813.4000 2560615.4010 64667.0318 176091.3825 261406.8104
Threonylglutamine 1170630.1040 534840.1244 441976.6342 126982.7435 167822.0298 211203.1690 1149229.9530 1824557.3810 1816649.1570 86674.0269 112679.0733 63127.9392 18144.5525 57551.1852 18886.3489
threonylphenylalanine 1935933.7840 1936936.8940 1844722.7110 2929583.3840 3395305.7890 3134191.1870 1398858.6590 1453945.4060 1594793.8500 3324775.2240 4794268.3970 382344.9622 16631.2566 15997.3811 16273.2559
THTC 6415648.8060 6082609.8540 6012643.2680 1377099.6300 1539988.1110 1574870.5480 8945162.1950 9434082.5640 8517165.5280 820589.3060 1865798.1030 632367.6220 88676.8148 105941.2122 106341.7636
Thymine 29166363.6000 27148357.7400 32287902.9200 8899715.1050 8985496.4680 7701854.9610 39011217.6800 38968234.7200 38811997.3000 12141043.5800 11519652.6600 1123816.1010 72066.3482 99752.6358 104249.1328
Tolycaine 94383015.0000 83127322.2600 89977411.4900 135045571.7000 118517296.1000 133393558.3000 86041511.9300 87384505.8000 85381343.9900 168770227.9000 140758440.1000 245726.3577 19385.8371 18450.7329 19468.4639
tranexamic acid 1023327.8260 1094593.6730 1076673.4910 963290.3283 1004426.8710 964241.9259 2670885.3180 2811150.5200 2393571.8220 1894642.6420 2327035.6190 1318548.6390 416189.2090 219325.6414 228580.3592
trans-3-Indoleacrylic acid 409357184.2000 414066575.2000 398084876.7000 281436169.7000 303251332.1000 288200055.5000 587190798.4000 596055326.2000 614585895.1000 364457853.6000 363172153.9000 202300885.4000 481521.0607 710818.2892 815886.8109
Tricetamide 377076.9705 315516.3280 381791.6108 389096.1283 429506.8394 380655.5022 437586.1813 394711.4063 380558.8656 198432.9490 433460.7238 2253173.2840 23392.4284 18159.8016 18366.4283
Trigonelline 129526827.6000 153000851.3000 132538964.0000 143033599.7000 164276217.5000 143842304.0000 489497970.1000 493414707.2000 550463177.0000 445627711.3000 452024917.5000 229564128.2000 383200.2330 289746.2756 290385.3217
Troxacitabine 71240.6908 119064.2834 57315.5142 79145.8430 93614.2796 75539.6136 221973.4785 196942.8951 184581.6567 177836.0665 173194.3977 60927.2482 9668.3860 8632.6677 8588.3693
trp-lys 157494.0396 186049.4658 175921.7633 119385.7726 132144.4894 125984.7275 3334292.9000 3486073.2590 3375658.7360 135889.0262 137731.6647 58411.0644 11628.2030 10797.6104 11350.4064
tyr-gln 74725.3518 70979.8623 66715.5612 15257.9077 12281.2954 22556.0126 143405.5273 164664.2742 111215.1536 17278.8788 13012.7199 61902.0779 9265.2570 8705.9109 8609.6251
Tyr-Gly 324652.5840 364513.5160 331113.4737 84046.6010 80612.2144 82153.3737 544065.4196 580798.5571 504607.4384 79570.1698 98529.5150 104211.6100 8793.9429 7456.1890 7788.8432
UDP-N-acetylglucosamine 2277853.3940 2178761.3560 2300179.8580 1623253.5390 1531450.8450 1756820.7880 3649454.0850 3603682.5100 3500253.9880 2107649.2060 2028816.6820 522274.6335 17671.7982 15907.7147 16190.5578
Uracil 16340440.5700 15927224.8200 14097284.5100 8181942.6770 7989719.2740 8468964.3870 19292194.1100 18181493.4000 19571881.0700 11530522.4600 10429069.8900 505855.2951 60298.3207 93589.9890 129683.5594
Uridine5^-diphosphate(UDP) 2088568.3230 2008415.3790 2013565.0140 3413097.6640 3444566.7460 3427294.6390 4030920.9050 3775112.0920 3603760.9200 4289690.5550 4230450.8900 580094.1692 22208.5887 15847.2706 15937.1977
Urocanic acid 36127099.1000 34975553.2000 36805344.2400 33814624.6700 33905714.2500 33400349.6100 50762362.4700 51326690.2600 49797121.9500 79603967.2600 82297044.5700 12237891.2700 193264.1024 1377164.8580 1499102.5320
US4550000 3223229.6010 4020452.7440 3668985.6920 3789500.1760 4028203.3160 4101986.2300 3856591.9170 4239714.0510 3999664.0140 4391200.0320 4178198.5440 210787.2955 18774.7133 25469.3152 22581.2595
val-arg 3669636.3850 4492845.3280 4880519.6010 1995267.1970 1912666.3880 1938714.5790 4708791.1070 4585048.5230 4512927.7450 615613.7424 630546.2608 176864.4024 16852.3854 71210.0301 20098.5745
Val-Leu 9125300.9510 8866755.2920 9059571.8580 3930320.2020 4126547.0530 4156716.2260 17163174.6300 17988353.3200 16782434.3400 1081539.6300 1271015.6120 250666.5343 31752.7533 11628.5861 9591.9731
Val-lys 2824468.8470 2770526.1600 2948150.7370 3363869.7350 3145404.4260 3238974.6020 3441548.0620 3184820.4450 3096412.9540 1534999.1250 1485049.4270 1641263.0980 28934.1807 20646.4174 20955.3644
Valylglutamine 2130904.8470 1794804.1300 1701453.0790 1477319.9530 1443965.5870 1491976.7700 10151453.5000 11409272.1200 10000843.0800 1374296.7040 1198206.3770 63963.7096 10773.8854 9922.9910 9605.8005
Valylvaline 3619181.4970 3437768.7110 3561175.7980 1797721.2810 1887216.4810 1907230.8720 5530214.8700 5199887.2520 5158403.7790 1172549.0240 689560.4683 265850.6007 33555.6497 46467.3600 47499.1562
Vicine 1408035.9400 1595413.9150 1525455.7650 852538.5687 878234.0048 874400.9696 2629336.4840 1565835.0090 2405869.6500 315924.1523 310744.4953 85430.2578 13108.1127 11502.1595 11515.6693
Vildagliptin 453377.8698 292789.6269 386655.5037 473326.9093 401615.6678 577020.8679 340068.4103 438478.5928 343337.7911 327855.9410 359252.5035 225718.2372 17597.5814 17716.6603 18140.2081
Xanthine 14197084.0300 13952901.5400 14944936.6000 7650197.5850 8682326.1610 8591603.6170 18929512.3300 19350594.5200 19788618.9400 12754645.7900 12700840.4600 263159.7520 22895.1047 21764.7985 21814.9678
Xanthommatin 1099881.0850 995447.5112 1060367.0210 1165252.1060 1071752.8390 1111873.0620 1051766.0950 1025489.4040 946111.2469 1087992.9750 1033719.2820 83576.2458 15779.2763 16787.1222 16992.1710
Xanthosine 3482082.0080 3522956.9730 3649666.7370 1718779.7060 1715177.1910 1847166.3050 6075805.3950 6046451.9180 5969675.5330 3399814.9460 3508094.3290 259075.7175 22888.7964 23755.2480 23311.0664
Zalcitabine 417556333.4000 386203536.8000 392515226.0000 668484826.6000 680688660.2000 671409471.4000 1525681129.0000 1543562832.0000 1485539060.0000 1619530775.0000 1625619204.0000 238219295.1000 22922.9475 558015.8193 642397.6208
"(Z)-N-[(2S)-3-Amino-2-{(Z)-[(2E)-1_4-dihydroxy-4-imino-2-buten-1-ylidene]amino}-1-hydroxypropylidene]-L-valine" 4674885.8170 4468429.0420 4523461.3810 4762785.2770 5136726.8360 5361881.4520 3310086.8870 3720461.0250 3588507.2490 5025117.9850 5468809.6910 390412.3120 34998.6177 33889.8224 35119.3550
(Z)-thiofanox 289757.7877 286962.1576 291331.4184 61941.3509 62077.4713 68977.1773 422415.5340 389598.7128 420310.0519 77457.2944 81164.1222 54625.7833 10901.2978 13056.5663 11739.2402
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
11-Aminoundecanoic acid 3.923 202.18005
"12,13-Epoxytrichothec-9-ene-3,7,8,15-tetrol" 0.95 299.14867
1_2-Benzoquinone 7.542 109.02876
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose 7.204 288.10524
"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione" 6.938 226.11856
1_4-Diaminobutane;Putrescine 5.195 89.10706
"1-(4-methyl-2-pyridyl)pyrrolidine-2,5-dione" 7.964 191.07662
"1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine" 3.908 568.33961
"1-(5,6-Dihydro-7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-yl)ethanone" 5.175 306.11159
"1-(((5-amino-2-furanyl)methylene)amino)-2,4-imidazolidinedione" 5.316 434.15322
1_5-Anhydro-D-mannitol 0.95 165.07572
"1-[(9Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine" 3.379 832.5849
1-Amino-1-deoxy-scyllo-inositol 6.757 202.06849
1-Amino-1-deoxy-scyllo-inositol4-phosphate 7.695 260.05288
1-Aminocyclopropane-1-carboxylate 5.259666667 112.7306667
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine" 7.048 247.12878
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 7.552 220.09275
1-Deoxy-D-altro-heptulose7-phosphate 7.503 275.05239
1-Deoxy-L-mannitol 3.21 189.07332
1-deoxynojirimycin 5.4905 184.605025
1-linoleoyl-sn-glycero-3-phosphoethanolamine 3.719 500.27691
1-Methyladenine 4.32 150.07743
1-Naphthylacetylspermine 0.719 371.27887
1-Oleoyl-2-hydroxy-sn-glycero-3-PE 3.729 480.30838
1-Oleoylglycerophosphocholine 3.952 522.35526
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 3.508 760.58499
"(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"
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 0.672 159.06513
"(1Z,2E,4E,6E)-N-(2-Hydroxy-5-oxo-1-cyclopenten-1-yl)-2,4,6-octatrienimidic acid" 0.711 234.11267
2-(1-benzofuran-2-yl)-4H-chromen-4-one 6.055 263.07369
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid 7.205 255.06446
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 4.514 265.15453
"2,2'-Iminodipropan-1-ol" 3.926 134.11762
2_2'-Iminodipropanoate 6.071 162.07611
"2,3-Bis(octanoyloxy)propanimidic acid" 3.799 358.2586
2_3-Dimethylmaleate 6.321 150.7250867
"2,3-Dimethylquinoxaline" 4.5525 159.091665
"2,4,6-triaminotoluene" 5.773 138.102615
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose" 6.521 247.1287733
"2,4-dihydroxyheptadec-16-en-1-yl acetate" 4.669 351.24297
2-(4-Hydroxyphenyl)ethanol(Tyrosol) 0.944 139.07534
"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline" 6.8585 198.10559
2_6-Diaminoheptanedioicacid 5.3725 191.102585
"2,6-Dimethoxy-4-propylphenol" 0.751 197.117295
2_7-Anhydro-alpha-N-acetylneuraminicacid 8.463 292.10244
"2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine" 8.2825 252.120335
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" 6.821 233.11313
2-Amino-4-methylpyrimidine 7.261142857 125.6519371
2-Aminoacrylate 6.615 88.03983
2'-Deoxyadenosine 2.045 252.10899
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 6.553 168.11312
(2E)-hexadecenoylcarnitine 3.203 398.32633
2-Ethyl-2-phenylmalonamide 0.691 207.11275
2-Hexenoylcarnitine 3.8395 258.169895
2H-Pyran 5.418 187.07312
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 4.795 178.10735
2-Hydroxy-N-(2-hydroxyethyl)propionamide 4.678666667 178.4391367
2-Hydroxyphenethylamine 0.941 170.11751
"2-mercapto-4,6-dimethylnicotinonitrile" 0.78 165.04804
2-Mercaptoethanol 1.068 79.02176
2-Methacryloyloxyethyl phenyl phosphate 7.147 287.0671
2-methylbutyrylcarnitine 4.164 246.1699
2-Methylhippuricacid 0.705 194.08119
2-Methylserine 2.4925 120.065745
2-Methylthiazolidine 5.356 104.05327
2-Oxindole 0.678 166.0861
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 0.746 183.10157
2-Pentyl-4-propylthiazole 0.82 198.13167
2-Phenyl-4-pentenal 0.911 161.096
2-Phenylethanol 0.741 123.08064
2-pyridone 5.077 96.04488
(2R)-2-Hydroxy-3-(phosphonooxy)-propanal 6.959 171.00528
(2R_3S)-2_3-Dimethylmalate 7.133333333 271.0951267
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" 7.092 207.09753
"3-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-5-methylisoxazole" 6.328 245.11313
"3-(3-Chlorophenyl)-5-phenyl-1H-1,2,4-triazole" 6.55 256.06668
3-[(3-Hydroxydecanoyl)oxy]-4-(trimethylammonio)butanoate 3.942 332.24292
"3,5-Dimethyl-1-phenylpyrazole" 0.849 173.10734
"3,6,9,12-tetraoxatridecan-1-ol" 0.944 209.13827
3-[(6-Oxodecanoyl)oxy]-4-(trimethylammonio)butanoate 4.018 330.22727
3-Amino-2-naphthoic acid 0.876 188.07396
3-Amino-3-(4-hydroxyphenyl)propanoate 0.712 182.08116
3-Aminopropane-1-sulfonic acid 5.59 140.03762
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 8.017 138.05497
3'-CMP 7.848 324.05882
3-Dehydroxycarnitine 2.121 146.11754
3-Guanidinopropanoate 6.514 132.07683
3-Hydroxy-2-methyl-4-pyrone 7.488 127.03913
"3-Hydroxy-5, 8-tetradecadiencarnitine" 3.697 384.27426
3-Hydroxy-cis-5-tetradecenoylcarnitine 3.698 386.28986
3-Hydroxycyclohexanone 0.779 115.07561
3-hydroxydodecanoylcarnitine 3.8 360.27423
3-hydroxyoctanoylcarnitine 4.243 304.21166
3-(Isothiocyanatomethyl)-1H-indole 0.716 189.04805
3-Mercapto-2-butanol 0.915 107.0529
3-Mercapto-3-methylbutan-1-ol 0.84 121.06836
3-Methoxytyramine 3.55 151.07539
3-Methyladenine 5.096 299.14617
3-Methylhistamine 4.704 117.58786
3-Methylhistidine 8.5085 170.09236
3-(Pyrazol-1-yl)-L-alanine 7.0955 156.07678
(3R)-beta-Leucine 4.9545 132.101995
4-[(3-Acetamidopropyl)amino]butanoic acid 5.822 203.13905
"4,8-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one" 6.406 289.13921
4-Acetamidobenzoic acid 0.808 185.7417467
"(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime" 0.81 198.09759
4-Amino-5-hydroxymethyl-2-methylpyrimidine 3.284 140.0818
4-Aminopyridine 6.432 95.06067
"(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one" 6.353 215.13904
"(4aR,7aS)-6-Isobutyl-4-(4-pyridinylmethyl)hexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one" 8.083 290.18206
4-Butyloxazole 7.801 126.0915
4-Coumarylalcohol 3.174333333 169.0781533
4-Dimethylaminoantipyrine 7.6375 232.14034
(4E)-2-Oxohexenoicacid 0.949 129.05473
4-Guanidinobutanal 6.828 130.0976
"4-hydroxy-6,7-diphenyl-5,6-dihydro-2H-pyrano[3,2-c]pyridine-2,5-dione" 8.742 332.09494
4-Hydroxyprolyllysine 3.798 260.16043
4-Indolecarbaldehyde 4.549 146.06003
4-Methyl-5-thiazoleethanol 0.813 144.04777
4-Methylene-L-glutamine 6.836 176.10293
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 6.096 226.11857
"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine" 6.321 220.06919
4-Nitroaniline 6.312 156.07678
4-phenylsemicarbazide 6.314 152.08183
(4S)-4-[(2E)-2-Octenoyloxy]-4-(trimethylammonio)butanoate 3.627 286.20116
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate 3.645 414.32119
4-(trifluoromethyl)nicotinic acid 6.82 192.02423
"5,6-Dihydrothymidine" 2.049 245.11316
"5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one" 0.811 244.19062
5-Amino-4-imidazolecarboxylate 4.944 110.03512
5-L-Glutamyl-taurine 7.209 255.06441
5-Methoxybenzimidazole 0.909 149.07096
"5-Methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole" 5.685 192.12291
5-Methylcytosine 3.731 126.06634
5-Methyldeoxycytidine 3.728 242.11341
5'-Methylthioadenosine 1.016 298.09664
5-Nitro-o-toluidine 6.555 153.06579
5-Phosphonooxy-L-lysine 8.169 243.07395
5'-S-Ethyl-5'-thioadenosine 5.916 334.09294
"6-[(3S)-3-{5-[4-(Dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl}-1-pyrrolidinyl]nicotinonitrile" 6.798 361.18271
6-Acetamido-3-aminohexanoate 6.247 189.12335
6-cyclohex-3-enyl-5-nitropiperidin-2-one 3.221 225.12087
6-(Dimethylamino)-2-fluoro-3-(hydroxyiminomethyl)benzonitrile 6.413 208.08868
[6]-Gingerol 0.724 277.17972
"6-Methyl-7,8-dihydroimidazo[1,5-c]pyrimidine-5(6H)-thione" 3.6 168.05975
6-Oxo-pipecolinic acid 5.4065 168.591895
6-Phenylhex-3-en-2-one 0.797 175.11193
"6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one" 5.826 209.07268
"7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane" 4.736 309.22688
"7-{[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one" 6.627 405.208965
"7,8-dihydro-8-oxoguanine" 4.843 168.05162
"7-methyl-3-nitroimidazo[1,2-a]pyridine" 8.779 178.05866
7-Methylguanine 3.337 166.07235
8-Amino-7-oxononanoate 0.939 188.1281
8-hydroxy-7-methylguanine 4.246 182.0673
8-Hydroxyalanylclavam 7.456 217.08184
Acadesine 3.547 259.10365
Aceclidine 0.921 170.11753
Acetohydroxamic acid 6.473 76.03998
Acetylcadaverine 4.687 127.12308
Acetylcholine 5.292333333 146.11754
Acetyl-L-carnitine 6.035 220.136085
Acetyl-?-methylcholine 4.450666667 160.1332033
Acipimox 6.85 155.04267
Adenine 2.55 136.06179
Adenosine 2.8 268.10381
ala-met 6.092 221.09543
Ala-Pro(Alanyl-Proline) 5.1415 187.10774
Ala-Tyr(Alanyltyrosine) 5.583 253.11817
alonimid 0.693 285.12314
alpha-D-Xylose1-phosphate 7.181 231.02638
Ambrette musk 6.058 269.11323
AminoDHQ 3.67 212.05292
AMPA 7.147 187.07136
Aniracetam 0.729 220.0967
Anthranilic acid 0.853 138.05495
Apigenin7-O-beta-D-glucoside 6.32 455.09603
APM 6.497 176.09173
apronalide 4.338 263.14232
ARECOLINE 0.825 156.10193
arg-gln 8.227 303.17724
Arg-Glu 8.267 304.16132
arg-leu 6.76 288.20288
Arg-Trp 6.445 361.19796
asn-arg 8.353 289.16175
asn-lys 8.542 261.15564
asn-pro 7.067 230.11343
asn-val 4.79 232.12923
Asparagine 6.866 124.547695
asp-gln 7.605 262.10329
Asp-lys 4.756 262.13964
Benzene 2.6845 99.567845
beta-Alanyl-L-arginine 8.014 246.15597
beta-Glycerophosphoricacid 7.104 173.02101
Betaine 5.752 118.08646
Biopterin 4.488 238.09333
Biotinamide 5.701 244.11128
Bis-D-fructose2'_1:2_1'-dianhydride 7.394 325.11271
butalbital 0.696 225.12323
butanethiol 5.198 73.04745
Butenylcarnitine 5.205 230.13862
Butobarbital 6.113 245.14956
Butyryl-L-carnitine 4.697 232.15424
BX9286000 6.664 310.17589
C12-Carnitine 3.326 344.27941
C8-HSL 2.3455 244.17246
Calcimycin 3.729 524.27435
Capryloylglycine 2.4365 202.144075
Carbofuran 0.68 222.11234
carglumic acid 7.292 191.06622
Carnosine(beta-alanyl-L-histidine) 6.813 227.1137533
chavicol 0.949 135.08045
Choline 5.889 104.10737
Coformycin 8.041 285.11917
Coniferylalcohol 0.738 181.08589
Coniferylaldehyde 2.968 196.09681
Corraton 7.497 243.10875
Coumarone 5.542 136.07575
Creatine 6.203 132.07678
Creatinine 3.482 114.06644
Crotono-betaine 3.108 142.12268
CU5774000 0.707 135.0804
Cxa-10 3.405 328.24803
"Cyclohexane-1,2-diaminetetraacetic acid" 7.239 347.14468
Cytarabine 4.782 244.09272
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 7.498 244.09273
Cytosine 4.349 112.050855
D-2-Amino-hexano-6-lactam 4.879 129.10238
D-Ala-D-Ala 5.3952 176.694832
D-Asparagine 6.123 133.06088
D-(-)-Aspartic acid 8.157 134.04485
DD9275000 0.985666667 133.0760667
delta-Guanidinovalericacid 5.4225 160.108065
Deoxyadenosinemonophosphate 6.838 332.07544
Deoxycytidine 4.985 228.097765
Deoxyguanidinoproclavaminicacid 6.952 229.12949
Dexamisole 0.706 205.07935
D-Glucose 6-phosphate 8.277 261.0369
dictyoquinazol B 4.385 329.14924
Diglycidyl ether 5.827 116.0709
Diheptyl phthalate 3.491 192.1595
Dihydrothymine 6.155 129.06602
Dimethylaminopropionylphenothiazine 0.709 299.12107
Dimetofrine 3.479 228.12217
DL-Arginine 7.762 175.11893
DL-Arginine-6C13 7.9925 181.138965
DL-Carnitine 5.933 162.11245
DL-Glutamine 6.644 147.07635
DL-Phenylalanine-6C13 4.705 172.10627
DL-Serine 6.667 106.05026
DL-Serine-13C3 6.67 109.06027
DL-Tryptophan 4.55 205.09712
D-myo-Inositol1_2-cyclicphosphate 7.346 243.02644
Dodecanedioicacid 0.698 231.15899
D-O-Phosphoserine 8.139 186.01618
D-Phenylalanine 0.678 166.08614
D-Pipecolicacid 6.051 130.08639
D-Proline 4.355 116.07088
D-(+)-Pyroglutamic Acid 6.8435 138.563145
D-Raffinose 7.392 527.1582
D-Serine 8.186 147.07642
(E)-4-hydroxyphenylacetaldehydeoxime 5.335 320.16039
Ectoine 4.3 143.08153
EDDA 6.951 188.077945
ë?-D-Ribofuranosylcreatine 6.7915 264.11889
Efloxate 7.11 325.10628
(E)-Furazolidone 5.563 226.04497
ë?-Glu-Gly 7.513 205.08195
Eglumetad 6.636 186.07608
EGTA 4.72 381.15212
EJ4025000 7.532 159.1492
EKK 8.246666667 386.23954
Epanolol 4.224 370.17597
Epinephrine(OrL-Adrenaline) 0.682 184.09681
epsilon-(gamma-Glutamyl)-lysine 8.288 276.15525
Ergothioneine;Thiolhistidine-betaine 5.984 230.09577
Ethylphenidate 8.174 261.83585
[FA(20:3)]11_12-epoxy-5Z_8Z_14Z-eicosatrienoicacid 0.674 321.24226
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 5.828 176.05535
[FAhydroxy(20:4)]5S-hydroxy-12-keto-6Z_8E_10E_14Z-eicosatetraenoicacid 0.837 317.21084
Fructoselysine 8.667 309.16541
Gabexate 5.064 322.17596
gamma-Coniceine 2.811 126.12791
gamma-Glutamyl-gamma-aminobutyraye 6.308333333 240.44038
gamma-L-Glutamylputrescine 7.749333333 218.14988
gln-asn 7.497 261.11921
glu-asp 7.409 263.08729
Glucose 1-phosphate 8.644 261.0369
Glu-Gly 7.0945 205.082015
glu-ser 7.3545 235.09238
Glutaminyl-4-hydroxyproline 7.163 277.15063
glu-thr 7.463 249.10798
Glycerophosphoglycerol 6.435 247.05763
Glycylglutamine 7.228 204.09793
Glycylglycylglycine 7.483 190.0822
Glycyl-L-leucine 5.791 171.1128
Gly-Pro(Glycylproline) 4.782 190.11862
Gly-Ser 7.2535 163.07135
Guanine 4.5615 152.056665
Guanosine 4.948 284.09873
H3HP-DO3A 7.786 405.23447
HC blue 2 0.953 318.16564
Heptaethylene Glycol 1.02 344.2276
hercynine 6.5475 198.123705
Hexamine 5.597 123.10322
Hexanoylcarnitine 3.833 260.18554
Hexanoylglycine 0.907 174.11256
Hexatriyne 0.681 92.04978
Hexylamine 3.208 102.1281
His-Ser 8.132 243.10868
Histidylglycine 8.234 213.09812
Homoanserine 7.451 255.14501
Homoarginine 6.298 189.13453
Hydantoin-5-propionate 7.515 173.05574
Hydroxyhexanoycarnitine 5.294 276.18045
Hypotaurine 6.123 110.0274
Hypoxanthine 3.86 137.04578
IE1225000 4.444 104.11859
ile-his 6.464 269.16065
Imetit 6.86 171.07
Imidazole-4-acetaldehyde 6.312 152.08183
Iminoerythrose4-phosphate 8.18 200.0318
Indane 0.981 119.08573
Indole-5_6-quinone 0.697 148.03927
Inosine 4.093 269.08782
Isoleucine - 6C13 5.195 138.12198
Isoquinoline 4.9935 141.056155
Isoxanthopterin 4.208 180.05158
Istamycin C1 1.102 432.28011
KJ9800000 0.664 399.2501
?-Lactose 6.5575 360.14974
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 8.005 273.11914
L-Carnitinamide 7.501666667 161.1284333
L(-)-Carnitine 6.465 162.11238
L-(+)-Citrulline 6.832 176.10292
Leu-arg 6.945 288.20284
Leucylproline 6.2785 229.154625
Leucyltryptophan 3.941 318.18108
leu-gln 6.027 260.16044
leu-his 6.911 269.16067
leu-phe 3.694 279.1702
Leu-Pro(Leucyl-Proline) 5.253 229.15463
Leu-Val 7.041 231.17028
Levetiracetam 4.518 203.139035
L-gamma-Glutamyl-L-leucine 4.804 261.1444267
L-gamma-Glutamyl-L-valine 0.951 229.11813
L-Glutamic acid 7.152 148.06038
L-Glutaminyl-L-proline 6.934 244.12915
L-Histidine 8.522 156.076755
L-Homocitrulline 5.718 190.11863
L-Hypoglycin 4.717 174.11309
Liafensine 3.584 367.19314
Linamarin 7.401 248.11281
L-Indospicine 4.958 174.12374
L-Isoleucyl-L-alanyl-D-arginine 5.064 359.23984
L-Lysine 7.982 147.11276
L-(-)-Methionine 5.362 150.05836
L-MethionineS-oxide 6.855 166.05328
L-N2-(2-Carboxyethyl)arginine 6.056333333 247.1400233
Loganate 3.797 377.1454
Loganin 6.858 413.14036
Lotaustralin 7.468 523.25092
L-Pyroglutamic acid 7.482 130.04998
L-serine phosphoethanolamine 8.136 229.05832
L-Threonine 6.48 120.06575
L-Tyrosine 5.543 165.05466
LU3453000 4.077 102.05538
lycopsamine 4.322 300.18041
lys-gln 6.488 275.17119
lys-leu 7.6515 260.19679
mebutamate 3.638 233.14951
Medroxalol 0.694 373.17552
Mesitol 0.774 137.09611
met-enkephalin 4.703 596.21476
Methionylleucine 4.564333333 263.1422667
Methionylphenylalanine 4.189 297.12663
Methionylserine 5.966 237.09024
Methohexital 4.95 263.13886
Methylazoxymethanol 6.64 132.07685
Methylimidazoleacetic acid 6.510666667 147.06938
methyl isoquinoline-3-carboxylate 4.699 74.02423
metominostrobin 0.694 285.12314
met-val 5.283 249.1267
MFCD00009506 3.667 99.1173
MFCD00020424 3.688 313.15444
MFCD00025555 6.2035 211.1455675
MFCD00037215 6.936 219.09751
MFCD00153469 0.831 230.17499
MFCD05863969 0.708 355.28391
MFCD22416941 3.141 426.35749
Myristamide 1.263 228.23208
"N1-(2-Cyanoethyl)-N1-(4-pyridylmethyl)-3,4,5-trimethoxybenzamide" 5.66 356.15386
N1-Acetyl-5-methoxykynuramine 5.261 237.12328
N1-Acetylspermidine 7.509 188.17572
N-(1-{[Methyl(2-methyl-2-propanyl)carbamoyl]amino}ethyl)-alpha-asparagine 8.124 289.18683
"N-[(1R,9S)-11-(1-Acetyl-4-piperidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-chlorobenzenesulfonamide" 7.472 527.15814
"N-{[(1S,4S,6S)-4-{2-[Benzyl(methyl)amino]-2-oxoethyl}-6-isopropyl-3-methyl-2-cyclohexen-1-yl]methyl}isonicotinamide" 8.37 456.25623
N2-Acetyl-L-aminoadipate 6.6435 204.08663
N-(2-Cyanoethyl)-L-glutamine 6.869 200.10293
N2-(D-1-Carboxyethyl)-L-lysine 5.618333333 219.1339133
N2-Succinyl-L-arginine 7.253 275.134785
"N3,N4-Dimethyl-L-arginine" 7.596 203.15025
"N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-methyl-5-oxo-2-morpholinyl]phenyl}-2-methylbenzamide" 6.889 377.14548
N4-(Acetyl-beta-D-glucosaminyl)asparagine 7.41 336.14006
N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE 3.647 167.09288
N5-Ethyl-L-glutamine 4.8905 175.107755
N5-(L-1-Carboxyethyl)-L-ornithine 5.4084 221.528874
N~6~-(5-Oxo-D-isoleucyl)-L-lysine
N-(6-Aminohexanoyl)-6-aminohexanoate 4.09 245.18589
"N~6~,N~6~-Dimethyllysine"
"N6,N6,N6-Trimethyl-L-lysine" 8.629 189.15971
N-Acetyl-4-O-acetylneuraminate 8.182 352.12369
N-Acetylaspartylglutamicacid 6.253 305.09777
N-Acetyl-beta-D-glucosaminylamine 4.544 221.11312
N-Acetyl-?-D-glucosamine 5.275 244.07911
N-Acetyl-D-quinovosamine 6.432 247.12875
N-Acetylglucosaminitol 6.463 224.11279
N-Acetyl-L-citrulline 6.165 304.15774
N-Acetyl-L-histidine 6.68 198.08725
N-Acetyl-L-methionine 2.169 192.06884
N-Acetyl-L-phenylalanine 0.704 208.09674
N-Acetylneuraminic acid 8.170666667 289.1098933
N-Acetylornithine 6.526 175.10773
N-Acetylputrescine 5.082 131.11802
N-Adenylylanthranilate 4.697 467.10978
N(alpha)-Benzyloxycarbonyl-L-leucine 4.122 266.13855
Naphthalen-2-amine 4.553 144.08084
Nicotianamine 5.575 304.15015
Nicotinamide 0.959 123.05539
Nicotinamide 1-oxide 2.935 139.05254
NLK 6.472 189.12334
"N,N-dimethyl-9H-purin-6-amine" 3.937 164.09312
NP-003469 7.502 297.0345
NP-012972 6.708 263.16003
NP-015114 6.5425 262.12838
NP-022238 6.29 351.13846
NPYR 6.646 101.07137
N-Ribosylnicotinamide 5.523 255.0974
O-heptanoylcarnitine 3.7865 274.201085
Onapristone 5.19 450.29824
Ornithine 8.029 133.09723
Osthol 2.428 245.11792
Ovothiol A 7.177 202.064425
Oxibendazole 0.66 250.1182
Palmitoylcarnitine 3.186 400.34197
Pantetheine 0.95 279.13709
Pantothenicacid(VitaminB5) 4.256 220.117905
PC 3.473 786.6005
PC(o-16:1(9Z)/20:0) 3.596 774.63735
P-DMEA 5.434 152.04724
PEG-4 0.971 195.12269
PEG n6 1.145 291.688195
Phaseollidinhydrate 0.65 343.15337
Phenacetin 3.657 180.10192
Phenylalanylarginine 6.722 322.18721
Phenylisocyanate 0.688 120.04456
Pilocarpine 3.937 209.12851
Piperidine 3.757 118.1229
Pirbuterol 6.879 241.15454
PLK 8.582 179.12843
PPK 8.323 341.21815
Pregabalin 6.949 198.08903
Primidolol 3.1715 334.17585
prinoxodan 3.402 259.11887
Procollagen5-(D-galactosyloxy)-L-lysine 8.79 325.16028
prohydrojasmon 5.012 237.18482
Propionylcarnitine 5.324 218.13867
Putrescine 7.653 72.0815
p-Xylene 0.804 107.08592
Pyrazineethanethiol 6.918 141.04809
Pyridoxal 1.558 168.06551
Pyrrole 6.549 109.07618
Queuine 5.69 278.12456
(R)-3-Amino-2-methylpropanoate 5.958 104.07102
(R)-3-hydroxybutyrylcarnitine 3.4265 248.14912
(R)-4-Dehydropantoate 0.951 147.06512
Resolvin D1 7.767 377.23248
R-(+)-Etiracetam 8.321 171.11282
(S)-2-Acetolactate 4.5385 133.0495
(S)-4-Amino-5-oxopentanoate 5.7475 206.107965
(S)-4-Hydroxymandelonitrile 0.713 182.0812
S-Adenosylhomocysteine 6.632 385.12858
S-Adenosylmethionine 8.8 399.1443
(-)-Salsoline 3.736 194.1176
Salsolinol 1.636 180.1019
(S)-Carnitine 3.193 203.13906
Secnidazole 7.006 186.08733
ser-arg 8.282 262.15085
ser-asp 7.391 221.07671
Ser-Ser 7.398 193.08194
Sildenafil 7.764 475.20947
S-Lactoylglutathione 6.866 380.11199
(S)-Methylmalonatesemialdehyde 5.652 120.06578
sn-glycero-3-Phosphocholine 7.236 258.110005
sn-glycero-3-Phosphoethanolamine 6.86 238.04498
(S)-Nicotine 3.326 342.26372
SPK 8.334 331.19735
[ST(2:0)]5alpha-androstane-3_17-dione 0.67 321.24227
Stachydrine 7.04125 152.61518
sulnidazole 7.416 259.08587
Taurine 5.1185 126.02209
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 4.937 231.17024
Tetramethylene sulfoxide 0.861 105.03726
thr-arg 8.083 276.1665
Threonine 3.881 120.06577
Threonylglutamine 7.165 248.12405
threonylphenylalanine 4.3565 267.133805
THTC 2.189 150.05832
Thymine 1.302 127.05036
Tolycaine 4.063 279.17013
tranexamic acid 5.42 158.11758
trans-3-Indoleacrylic acid 4.702 166.086255
Tricetamide 5.429 325.1773
Trigonelline 4.643 138.05493
Troxacitabine 6.034 236.06415
trp-lys 6.627 365.21812
tyr-gln 6.082 310.13966
Tyr-Gly 5.931 239.10253
UDP-N-acetylglucosamine 8.021 608.08856
Uracil 2.899 113.03486
Uridine5'-diphosphate(UDP) 8.255 405.00926
Urocanic acid 2.423 139.050195
US4550000 6.323 160.04811
val-arg 7.471 274.18717
Val-Leu 4.784 231.17026
Val-lys 8.247 246.18113
Valylglutamine 6.486 246.14475
Valylvaline 4.27 217.15466
Vicine 6.014 305.10825
Vildagliptin 3.736 304.20272
Xanthine 4.3225 153.04068
Xanthommatin 6.873 424.07579
Xanthosine 3.835 285.08281
Zalcitabine 5.0065 212.102865
"(Z)-N-[(2S)-3-Amino-2-{(Z)-[(2E)-1,4-dihydroxy-4-imino-2-buten-1-ylidene]amino}-1-hydroxypropylidene]-L-valine" 3.982 301.15204
(Z)-thiofanox 6.87 219.11673
METABOLITES_END
#END