#METABOLOMICS WORKBENCH sbhattacharya_20230620_102015 DATATRACK_ID:4102 STUDY_ID:ST002775 ANALYSIS_ID:AN004517 PROJECT_ID:PR001575
VERSION 1
CREATED_ON July 10, 2023, 7:44 am
#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
#STUDY
ST:STUDY_TITLE Zebrafish Retina Regeneration Metabolomics - 3 Days Post Crush
ST:STUDY_SUMMARY Retinal regeneration has been at the forefront of optic research. Regenerative
ST:STUDY_SUMMARY model organisms provide key information regarding treatment for optic nerve and
ST:STUDY_SUMMARY retinal degeneration in mammalian species; specifically, Zebrafish (Danio Rerio)
ST:STUDY_SUMMARY have the capacity for successful adult retinal regeneration. Mammals, however,
ST:STUDY_SUMMARY lack this intrinsic ability and undergo irreversible neurodegeneration seen in
ST:STUDY_SUMMARY glaucoma, diabetes and other optic neuropathies. Optic nerve and retinal
ST:STUDY_SUMMARY regeneration are often studied using the retina obtained via optic nerve crush,
ST:STUDY_SUMMARY a mechanical neurodegenerative model. Untargeted metabolomic studies within
ST:STUDY_SUMMARY successful regenerative models are deficient. Evaluation of tissue metabolomic
ST:STUDY_SUMMARY changes in active zebrafish retinal regeneration can elucidate prioritized
ST:STUDY_SUMMARY metabolite pathways that can be targeted in mammalian systems for therapeutic
ST:STUDY_SUMMARY development. Female and male (6 month to 1 year old) right Zebrafish
ST:STUDY_SUMMARY (Tg(gap43:GFP)) optic nerves were crushed and the retinas were collected three
ST:STUDY_SUMMARY days after. Contralateral, uninjured optic nerve retinas were collected as
ST:STUDY_SUMMARY controls. The tissue was dissected from euthanized fish and frozen on dry ice.
ST:STUDY_SUMMARY Samples were pooled for each category (female crush, female control, male crush,
ST:STUDY_SUMMARY male control) and pooled at n = 10-12 to obtain sufficient metabolite
ST:STUDY_SUMMARY concentrations for analysis. Retinal regeneration was verified by microscope
ST:STUDY_SUMMARY visualization of GFP fluorescence. Metabolites were extracted using a Precellys
ST:STUDY_SUMMARY Homogenizer and a serial extraction method: (1) 1:1 Methanol/Water and (2) 8:1:1
ST:STUDY_SUMMARY Acetonitrile/Methanol/Acetone. Metabolites were analyzed by untargeted liquid
ST:STUDY_SUMMARY chromatography-mass spectrometry (LC MS-MS) profiling using a Q-Exactive
ST:STUDY_SUMMARY Orbitrap instrument coupled with Vanquish Horizon Binary UHPLC LC-MS system.
ST:STUDY_SUMMARY Metabolites were identified and quantified using Compound Discoverer 3.3 and
ST:STUDY_SUMMARY isotopic internal metabolites 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:NUM_GROUPS 2
ST:TOTAL_SUBJECTS 67
ST:NUM_MALES 36
ST:NUM_FEMALES 31
ST:PHONE 3054824103
#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]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - Right_Retina_1_POS Sex:Female | Treatment:Injured RAW_FILE_NAME=Right_Retina_1_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina _1_POS Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Left_Retina _1_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_2_POS Sex:Female | Treatment:Injured RAW_FILE_NAME=Right_Retina_2_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_2_POS Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_2_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_3_POS Sex:Female | Treatment:Injured RAW_FILE_NAME=Right_Retina_3_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_3_POS Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_3_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_4_POS Sex:Male | Treatment:Injured RAW_FILE_NAME=Right_Retina_4_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_4_POS Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_4_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_5_POS Sex:Male | Treatment:Injured RAW_FILE_NAME=Right_Retina_5_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_5_POS Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_5_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_6_POS Sex:Male | Treatment:Injured RAW_FILE_NAME=Right_Retina_6_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_6_POS Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_6_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_1_NEG Sex:Female | Treatment:Injured RAW_FILE_NAME=Right_Retina_1_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina _1_NEG Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Left_Retina _1_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_2_NEG Sex:Female | Treatment:Injured RAW_FILE_NAME=Right_Retina_2_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_2_NEG Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_2_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_3_NEG Sex:Female | Treatment:Injured RAW_FILE_NAME=Right_Retina_3_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_3_NEG Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_3_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_4_NEG Sex:Male | Treatment:Injured RAW_FILE_NAME=Right_Retina_4_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_4_NEG Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_4_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_5_NEG Sex:Male | Treatment:Injured RAW_FILE_NAME=Right_Retina_5_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_5_NEG Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_5_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Retina_6_NEG Sex:Male | Treatment:Injured RAW_FILE_NAME=Right_Retina_6_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Retina_6_NEG Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Left_Retina_6_NEG.raw
#COLLECTION
CO:COLLECTION_SUMMARY In the tissue collection process, mice were euthanized using an overdose of
CO:COLLECTION_SUMMARY MS-222. The optic nerve was removed via dissection from the optic nerve head to
CO:COLLECTION_SUMMARY the optic chiasm. The retinas of both female and male Zebrafish were collected
CO:COLLECTION_SUMMARY and separated into biological samples. Due to the small tissue and metabolomics
CO:COLLECTION_SUMMARY resolution constraints, optic nerves were pooled to generate higher signal
CO:COLLECTION_SUMMARY intensities. A total of 10-11 and 12 retinas were pooled from female and male
CO:COLLECTION_SUMMARY zebrafish samples, respectively. The untreated retinas were pooled using the
CO:COLLECTION_SUMMARY same protocol.
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 Retinas remained on dry ice to prevent metabolite degradation while the
SP:SAMPLEPREP_SUMMARY metabolite extraction was conducted. Tissues were transferred to 0.5mL Soft
SP:SAMPLEPREP_SUMMARY Tissue Lysing Kit Precellys tubes containing beads. Then, 84 µL of chilled 1:1
SP:SAMPLEPREP_SUMMARY MeOH/H2O were added to Precellys tube. Pre-extraction internal standards were
SP:SAMPLEPREP_SUMMARY added to the tubes: 5µl of 1mg/ml Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6,
SP:SAMPLEPREP_SUMMARY 5µl of 1mg/ml Oleic Acid 13C5, and 1µl of 5mg/mL Isoleucine 13C6 to each
SP:SAMPLEPREP_SUMMARY sample. Tissues were homogenized using Precellys 24 Touch. Cycle parameters: 2
SP:SAMPLEPREP_SUMMARY cycles: 30 seconds homogenization at 4500 rpm, 10 seconds rest. Homogenate was
SP:SAMPLEPREP_SUMMARY transferred to a microcentrifuge tube and centrifuged at 18000xrcf for 20 min at
SP:SAMPLEPREP_SUMMARY 4°C. Then, collect supernatant and transfer pellet to Precellys Lysing Kit
SP:SAMPLEPREP_SUMMARY tube. Add 84uL of 8:1:1 Acetonitrile/Methanol/Acetone to pellet and add the rest
SP:SAMPLEPREP_SUMMARY of the pre-extraction internal standards: 5µl of 1mg/ml Caffeine 13C6, 5µl of
SP:SAMPLEPREP_SUMMARY 1mg/ml D-Glucose 13C6, 5µl of 1mg/ml Oleic Acid 13C5, 1µl of 5mg/mL Isoleucine
SP:SAMPLEPREP_SUMMARY 13C6. Final pre-extraction internal standards concentrations are 50μg/mL.
SP:SAMPLEPREP_SUMMARY Homogenization cycles were repeating using Precellys 24 Touch. Centrifuge as
SP:SAMPLEPREP_SUMMARY before and add second supernatant to first round of collected supernatant.
SP:SAMPLEPREP_SUMMARY Centrifuge at 1800xrcf for 20 min once more to remove any remaining tissue
SP:SAMPLEPREP_SUMMARY debris. Collect supernatant and dry supernatant in Speedvac. Two extraction
SP:SAMPLEPREP_SUMMARY blanks were prepared in the same manner as the biological samples. Dried samples
SP:SAMPLEPREP_SUMMARY were reconstituted immediately in 0.1% formic acid in 44.75µL of HPLC-MS grade
SP:SAMPLEPREP_SUMMARY water. Post-extraction internal standards were added: 25 µl of 5mg/ml
SP:SAMPLEPREP_SUMMARY Phenylalanine 13C6, 2.5 µl of .5mg/ml Uracil 13C 15N2, 1.25 µl of 1mg/ml
SP:SAMPLEPREP_SUMMARY Arginine 13C6, 1.25 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:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Thermo Accucore Amide HILIC (150 x 2.1mm, 2.6um)
CH:SOLVENT_A 95% acetonitrile/5% water; 10mM Ammonium Formate; 0.1% formic acid
CH:SOLVENT_B 50% acetonitrile/50% water; 10mM Ammonium Formate; 0.1% formic acid
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:COLUMN_TEMPERATURE 35 C
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
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_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Normalized Concentrations
MS_METABOLITE_DATA_START
Samples Left_Retina _1_POS Left_Retina_2_POS Left_Retina_3_POS Left_Retina_4_POS Left_Retina_5_POS Left_Retina_6_POS Right_Retina_1_POS Right_Retina_2_POS Right_Retina_3_POS Right_Retina_4_POS Right_Retina_5_POS Right_Retina_6_POS
Factors Sex:Female | Treatment:Uninjured Sex:Female | Treatment:Uninjured Sex:Female | Treatment:Uninjured Sex:Male | Treatment:Uninjured Sex:Male | Treatment:Uninjured Sex:Male | Treatment:Uninjured Sex:Female | Treatment:Injured Sex:Female | Treatment:Injured Sex:Female | Treatment:Injured Sex:Male | Treatment:Injured Sex:Male | Treatment:Injured Sex:Male | Treatment:Injured
Zonisamide 0.148587193 0.044413096 0.066490055 0.02836385 0.989458412 0.223845288 0.175444228 0.088301123 0.169705328 0.704433146 0.02999301 0.067099643
(+/-)8(9)-EET 2.546006577 1.958074943 0.578813204 1.112645559 0.977647201 0.935262942 0.931587697 1.778442527 1.140274472 1.836501136 1.056094102 1.460114883
beta-Ionone 7.900724239 1.752008885 2.130112588 2.377268385 0.14055756 4.723278903 2.848560364 0.562559609 0.668111158 1.386303931 5.162384087 3.149286817
Oxibendazole 67.98715474 43.14216168 33.10430009 49.49131874 65.70213496 26.28582631 73.07951251 83.35262624 71.13047798 27.67452607 32.64005324 103.213015
"1,2-dihydroxyheptadec-16-yn-4-yl acetate" 1.31492067 2.224542521 0.755967689 1.012337269 1.245266378 1.35059726 0.349652156 1.194494229 0.633566973 0.478031575 2.04523777 1.699871537
2-Phenyl-4-pentenal 18.27307861 5.571365651 0.942323028 0.38795688 0.595053651 9.492523157 1.362208045 3.813108009 3.562412665 0.390316761 11.77078664 4.099207018
"(5alpha,6alpha)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6,14-diol" 0.245335523 5.720242794 0.166283404 1.730876424 0.776472357 0.138063376 4.064178599 0.435606561 0.433021062 0.22880535 0.262364901 0.558693156
(R)-N-Methylcoclaurine 0.397510359 6.695636463 0.325832569 2.084652004 0.981407757 0.230375921 4.793056085 0.642550446 0.713188569 0.362026223 0.408931989 0.67579816
KJ9800000 49.87571774 42.12454036 33.99350014 32.19461515 51.02999275 29.87710508 49.03035642 63.76922374 69.99374728 48.45003207 46.62505083 61.20601455
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 10.6100944 9.048994478 7.397438907 9.280860997 10.4708334 5.651063044 11.45661133 12.92084529 10.9214843 8.459938741 6.134101068 12.62570514
3-BHA 6.249991272 14.52513708 3.628334136 20.56378407 11.02040856 3.975942886 29.90678096 1.749049821 9.260114742 5.914960659 9.703056769 15.29253236
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate 2.011502919 2.287094479 1.449904146 3.726682998 3.400618469 1.078659149 8.311862928 1.579338896 2.940805371 1.555399606 1.75610512 3.517880585
Carbofuran 3.516219062 7.027452656 3.437210842 9.691334445 4.894607937 1.744751278 142.3217555 6.262046696 6.651780942 4.159082317 6.095093325 8.037465179
"Benzoyldehydro-2,3-dihydroxy-benzone" 1.196340466 62.11946227 1.799920442 63.39093535 9.960775269 1.510323223 169.221607 4.618985609 2.643923777 1.612711699 4.293710657 6.903987916
(-)-trans-Carveol 2.425347912 2.898955827 1.551392872 4.491010575 2.573733173 0.957942665 7.280342324 5.431489235 1.454720214 2.99288345 4.354006909 3.8230543
Hexatriyne 2.33103525 2.38085717 1.71187334 1.124010564 3.671152291 1.524300543 1.609479472 4.132517674 3.162538202 2.022044767 2.386713632 4.384994007
2172 0.647375691 2.22096634 0.446949172 2.008982174 0.870640919 0.490891379 2.002591614 1.043191607 0.797703756 0.611651951 0.714955685 1.237768947
Anthranil 5.451237421 9.004819737 6.094452799 3.556550411 8.570599979 3.168118622 5.55058735 14.28672217 10.94642747 7.96159697 8.099781382 16.05210324
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid 1.497419005 2.877669353 2.398143494 1.519647462 1.98847327 1.14227939 3.482050954 4.467109798 2.09751272 1.422516081 3.768412775 6.204545613
metominostrobin 41.59701606 38.07138418 34.17220289 2.562992514 44.1564673 31.60831373 1.727106023 80.10118919 55.42574341 49.57126006 42.39624791 71.72924915
Medroxalol 48.81436493 43.626126 59.95042302 16.16343316 63.43435915 16.22655807 34.56077395 152.3316741 147.0758325 63.36894731 41.49545768 75.35863
"N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide" 0.471062287 2.51475548 0.139773581 1.955290454 0.658164975 0.27616764 8.034765544 0.269217859 0.771917819 0.443261022 0.509107997 0.722948111
Piperonylonitrile 7.264451199 13.71728799 4.766818126 19.06025608 12.52286358 9.071098348 30.03459862 9.824641568 7.847567974 5.138301024 9.232619204 14.26241449
2-amino-3-({[1-(dimethylamino)-1H-pyrrol-2-yl]methylidene}amino)but-2-enedinitrile 398.8092612 442.9604982 469.097845 178.3203165 319.8486091 137.4146445 539.4217763 855.4035773 920.7682882 390.3535623 313.6413865 471.2815807
Vinylbital 1331.581686 1484.546924 1464.395147 572.0687528 1090.799506 431.5942602 1729.009274 2764.105725 2963.932546 1206.998105 1046.266307 1466.363723
N-Acetyl-L-phenylalanine 1331.581686 1484.546924 1464.395147 572.0687528 1090.799506 431.5942602 1729.009274 2764.105725 2963.932546 1206.998105 1046.266307 1466.363723
robustine 0.561093638 3.714069215 0.430175581 6.511966597 0.740843038 0.357027015 13.71579776 0.928983287 0.765569659 0.523212936 0.61701049 0.985181562
Dexamisole 1517.396437 1333.611018 1142.316036 1183.288032 1683.373147 635.4789082 1754.39964 1908.473778 1881.677648 768.2822559 1133.179799 2315.664308
2-Methylhippuricacid 20.74728231 38.94258451 14.27547527 60.15194822 40.97360384 21.90755576 83.93950765 26.83243043 25.22333502 15.20354116 18.89957144 30.06317534
Bis(4-ethylbenzylidene)sorbitol 147.2311186 99.70256443 61.58482689 70.58824503 83.84905424 66.61893021 81.14446047 130.880636 118.7708013 78.38670718 124.7525919 138.581803
8'-Hydroxyabscisate 8.073257265 8.842260066 3.191251595 6.435640568 3.053978485 4.047870582 16.62561847 5.447013065 6.03314817 4.564609412 5.166328848 7.886733422
Indane 21.75201124 19.33983691 16.21710403 15.64837022 15.19229567 11.1499885 22.71960565 19.16193317 20.05513054 13.24939372 19.34829846 22.09253691
Dimethylaminopropionylphenothiazine 33.28455317 18.79465848 13.82116157 14.47532997 37.47640763 16.54869346 31.0100474 35.8001877 28.07272048 13.47633329 13.61913343 52.16555009
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one 49.94115737 37.8231553 24.35479767 23.34810915 23.937807 21.6094587 31.07733115 39.94950096 40.10540665 26.45785197 42.76869645 45.8826169
N-Phenylacetyl pyroglutamic acid 1.314574159 58.76433208 1.12339495 44.96659829 8.401273498 1.193901412 149.1051768 4.849345865 1.754535546 1.143566044 5.204878295 5.260904263
"5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one" 1.314574159 58.76433208 1.12339495 44.96659829 8.401273498 1.193901412 149.1051768 4.849345865 1.754535546 1.143566044 5.204878295 5.260904263
Botrydial 1.17179764 1.852705462 0.96581807 1.000453986 1.034061688 1.635283459 2.445666133 2.052147266 0.885953241 1.87495531 3.390374808 3.219944051
6-methyl-4-(morpholinomethyl)-2H-chromen-2-one 0.506036612 15.81453921 0.39748258 9.495526248 2.527405006 0.286876545 37.19589167 1.845544628 0.841197968 0.49768833 1.41605122 2.298731818
CU5774000 3.813299385 11.26588189 8.47575571 8.080014617 5.21408843 2.583313487 24.1872448 5.820183037 6.805190321 4.062478284 4.679592536 10.22370072
3-(Isothiocyanatomethyl)-1H-indole 4.208562287 4.012624978 2.364564171 3.808652964 5.091291028 1.901575879 5.317993847 5.074722617 5.677730685 1.789177104 3.034417405 6.246632805
1-{4-[(3S)-3-(1-Methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-1-piperidinyl}ethanone 1.217747991 1.828676683 2.034682203 0.163812084 2.449856757 0.570102315 4.296070804 3.920407204 1.707599673 2.181612372 3.776944582 4.192597557
Aniracetam 135.1633167 1160.711021 73.99395243 1322.329861 464.4552123 138.8781867 3075.343895 219.3223651 154.3836646 92.62934216 210.6804623 383.2946061
5_6-Dihydroxy-3-methyl-2-oxo-1_2-dihydroquinoline 1.642775638 15.53878463 1.037737068 18.46938458 4.465939422 1.40317639 42.78392411 3.113415559 1.737108071 1.227107212 2.362830353 3.799800713
N-Tridecanoylglycine 0.091181384 0.870748578 0.328868348 0.10394835 0.569544046 0.769951018 0.225382154 14.95944259 0.806959681 3.172241618 2.846404847 1.159026959
NP-012972 0.14689656 0.140275535 159.4042995 0.33405405 0.105075381 0.106791628 0.546800439 0.126806587 0.482122402 0.915331864 0.154268526 0.574986725
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 5.623841085 8.309528013 12.4230775 7.233656905 8.512301527 3.624718345 20.13610005 9.006834163 3.772345944 9.503647617 9.305197423 9.58048864
7-deoxyloganetin 1.500138387 1.923758399 2.203293911 3.581957988 1.404184492 0.969244867 8.157035609 2.29085596 1.747393413 1.596681773 3.556761065 4.978341039
3-Methylglutarylcarnitine 2.41014869 3.324283697 2.583866519 3.893559153 3.964978515 1.940101508 8.838810132 4.133283083 3.157629282 4.030989014 3.433490983 8.6348252
"Dimethyl 4-methyl-5-phenyl-1H-pyrrole-2,3-dicarboxylate" 0.170412797 34.9632653 0.098706699 24.91928013 3.599600957 0.095862335 75.41989082 0.4271051 0.204100032 0.15212803 0.523926381 2.642340412
2-Methyl-6-oxohepta-2_4-dienal 4.713530075 5.329310001 9.338648842 4.713444732 5.01541701 2.830055277 2.943564819 4.383978932 1.472440783 5.315611422 1.119976617 10.33059901
1_3_5-trimethoxybenzene 3.555616343 8.829210157 6.533923653 7.920509456 8.109403869 3.227894167 22.09130941 10.62945776 8.052842692 9.133399726 6.967740588 17.22480263
Valerophenone;1-phenylpentan-1-one 0.396479389 4.933057552 4.277545569 4.238594862 1.455699782 0.904962002 9.970379877 3.666858128 0.215645398 2.407675323 2.960006767 4.440814768
lycopsamine 1.503315275 4.354368927 0.536791632 1.97086661 3.494350101 1.829051991 9.516032192 2.444184443 2.548060498 1.663458099 1.085928008 4.76716758
Catechol;1_2-Dihydroxybenzene 3.40819522 6.879598998 1.305019695 7.869705353 3.346893027 1.430353172 13.04889672 3.310055051 4.973185833 2.34377558 2.749596551 6.295014496
"13,14-dihydro-15-keto-tetranor Prostaglandin F1?" 0.394127198 0.293983173 31.32481606 0.313725843 0.391174336 0.221382799 0.494095104 0.501719437 0.509245388 0.35436891 0.390583439 0.530075179
2-Methylnicotinamide 0.226971652 0.200986564 0.164888813 0.150170179 0.224882279 0.128790046 0.285041637 34.93038006 0.290829411 0.687598373 0.2253571 0.30589545
"methyl 3,5-ditert-butyl-4-hydroxybenzoate" 0.375007342 1.98167594 40.14091197 1.174066248 0.370501089 0.225047947 1.869629421 0.743924276 0.482332181 0.930431066 0.558177724 0.288967515
Ethylcyclopentenolone 0.63220167 3.37287402 6.014400389 1.222960283 2.194328655 1.447197251 4.178201056 1.02206121 3.223238528 2.827219965 2.733807023 5.250358617
"(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime" 6058.903101 4914.853018 3018.023283 4181.658075 6326.586912 3772.722375 6545.855592 7664.393258 6894.624911 5218.467867 4957.811839 7796.916989
NP-008563 1.626398426 0.901153569 254.7576876 0.45990389 0.477445966 0.43501728 0.611298846 0.6151755 0.619060143 0.438498898 0.716722185 0.644381714
"5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one" 34.92188927 30.12219832 21.61309385 24.34588124 44.31815792 23.06968385 31.22976904 53.85833125 51.20494043 33.40251637 28.4613323 42.42346551
DD9275000 232.7476409 189.1452582 151.3614982 82.29815262 447.0559363 213.2746878 565.7964054 289.4235484 262.0181275 252.0579931 166.945658 353.5065883
4-Acetamidobenzoic acid 269.2560183 287.6344383 166.3797388 155.7247131 280.4937293 140.0747064 308.9572197 519.0691073 463.2472244 266.2052766 241.2124522 349.0241333
"(5Z,8Z)-5,8-Tetradecadienoic acid" 6.669553104 6.121760921 20.90179171 5.053065387 7.622492369 4.286050391 6.006358766 9.412832019 7.877312347 6.255905159 5.400980227 7.884591063
5-phenylpentanol 0.69303113 3.090130226 49.55072162 0.713554155 2.31886567 0.51064487 3.377711786 1.484278397 0.904132928 0.475823806 2.168320384 0.756139963
XJ5104000 0.978595003 1.156884789 1.345293012 1.19156733 1.993620886 0.205475007 5.654930728 4.443838552 5.382075706 2.750325494 5.075240668 2.216063874
2-(Diethoxymethyl)furan 2.67647335 1.092648659 63.24020103 1.754978374 3.567581672 0.491636488 10.98070088 1.085125785 2.993227687 2.178523717 2.139016399 5.16827934
alonimid 41.69034193 46.62468973 34.2431818 13.90657229 45.38332542 31.70656226 39.01708096 80.43727297 55.73532033 49.6924958 42.93842372 72.66059509
Elaeokanine C 9.777642547 12.44984833 6.821415682 8.467633763 15.01359921 7.110549347 14.17446639 23.06568518 14.97445149 11.77057979 9.338738797 11.98139873
8-Hydroxyhexadecanedioic acid 0.455712995 0.339761012 98.19846733 0.310119779 0.45208638 0.255975783 0.578829652 0.580117455 0.588542966 0.409742129 0.451615492 0.612616285
NP-020418 0.13406563 0.811133126 30.04288394 0.200876881 0.198643198 0.489022724 0.305648031 0.990057254 0.303359074 0.21392112 0.138490508 0.208129952
Azelaicacid 0.205912813 0.185106573 16.64242239 0.419522881 0.222711278 0.115613679 0.357224318 0.342413858 0.281703814 0.181128225 0.237899321 0.28598996
MFCD00153469 5.331708817 6.087078421 3.634097155 4.594378928 7.248346112 3.690109633 7.901014728 10.84296346 8.063904439 5.940575583 4.159992826 7.946667095
3-Oxotetradecanoic acid 0.252331834 0.226835234 37.05745855 0.208425617 0.272917185 0.141676524 0.389020422 0.380160108 0.345208436 0.084475127 0.291529075 0.35046081
Sulcatone 4.405250065 2.558829872 3.423481303 1.713015431 1.349271063 2.253718597 3.994200454 1.329829588 4.646439559 2.314336088 1.158805583 2.336714029
Rishitin 0.2717614 2.346354691 58.07285161 0.570410979 1.113186153 0.152585625 0.418975017 0.583576962 0.420965551 0.257761541 0.313976831 3.378852509
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 2.768885065 8.584339962 2.07809928 5.793372507 4.039558095 1.88218757 15.12653087 3.293840569 5.324164917 3.162301489 3.086158899 3.976178621
3-Mercapto-3-methylbutan-1-ol 82.0258158 62.25310239 26.85100372 38.68941074 62.68811986 43.09977258 61.04628795 64.42204057 56.31717859 30.36666854 40.7169598 105.3365899
NP-008993 0.498162113 1.312250717 25.31584398 0.087404225 0.148119121 0.703630053 0.371540592 0.363078398 0.158091705 0.272690512 1.116126975 0.334713577
"3,5-Dimethyl-1-phenylpyrazole" 63.40430011 54.4367284 34.70433841 57.31172682 92.36135354 34.40950677 140.3339457 89.79458004 55.31585846 39.27385941 46.64821428 94.70501594
Methylfarnesoate 0.532629474 0.459219302 175.42684 0.550034279 0.388535584 0.217623584 0.484051906 0.651064362 0.24394834 0.519130116 0.378751515 1.170450166
Anthranilic acid 107.949299 225.3698956 192.1047054 87.10878745 168.4650486 77.54879753 123.6363869 483.9271128 412.3875301 200.4505352 182.4815347 245.2317764
Tetramethylene sulfoxide 31.61836395 23.96168287 10.38515214 13.80370452 23.92859096 16.26565662 20.86421109 26.1914196 21.83471727 10.36360578 15.86062115 40.69643277
Phloionolic acid 0.219388885 0.195521091 14.1665207 0.1722075 0.259380387 0.118954476 0.328844945 0.336743089 0.305274475 0.224322358 0.246050125 0.296155739
"3,4-Dimethyl-5-pentyl-2-furanpropanoic acid" 0.498272688 1.36488441 93.10837986 0.881221367 0.538922012 0.279764711 0.768187859 0.750691642 0.793620514 0.44334885 0.575674395 4.743975425
1-[1-(1-Benzothiophen-2-yl)ethyl]urea 10.0524654 10.27557825 4.395195814 9.683075307 15.85921248 5.770610396 12.02447591 16.18984239 10.45905336 4.054874591 6.125565903 10.32270509
"1,3,7-Octanetriol" 11.07318902 7.267437241 6.327148424 53.90270243 8.493235024 5.478813409 7.842823682 6.780612999 67.65088992 7.130961418 5.989114489 13.50697374
Capryloylglycine 0.712963008 0.612508999 1.041320193 0.888063571 0.988041854 0.485924808 1.05236281 1.555084426 0.885403561 0.735873733 0.774831984 0.968807718
ON1225000 14.6252709 8.601742516 4.717219533 7.383547257 7.900606465 3.93509936 33.26917111 17.75360381 11.89350225 6.222492674 5.059823535 8.632901613
5-Methoxybenzimidazole 14.2471757 10.51275644 2.335819996 7.974383228 22.9918334 10.91110351 13.42270975 13.19647245 15.20936161 7.612042392 12.02266065 17.01129639
3-Hydroxytetradecanedioic acid 0.299152434 0.258242681 26.50922106 0.198960453 0.337577624 0.153515839 0.513939631 0.489542436 0.39629156 0.2580497 0.422254973 0.391034667
[Similar to: 4-(acetylamino)phenyl 3-chlorobenzoate; ?Mass: 11.1428 Da] 0.056102999 0.041997893 5.547630859 0.043419979 0.059932853 0.064280722 0.069546484 0.073681116 0.08730151 0.052234107 0.052576416 0.073464869
"5,6-Dimethylbenzimidazole" 0.891099882 0.436154366 0.251846863 1.545881449 0.580976922 0.269028908 1.626676543 0.777595314 0.820044711 0.351954243 0.705827885 1.052852917
Ethanal tetramer 2.402457312 3.077230512 2.748376056 0.234807459 0.419201125 1.776815495 5.771388666 3.953131215 3.483601267 2.613563002 2.506064299 3.461558811
Cannabidiolicacid 2.279430241 2.386222253 0.659991336 7.114329338 3.480931537 0.546617921 6.252284682 2.309446914 4.615899437 3.082661738 3.156017175 5.137586803
Precocene II 0.60649339 5.103383671 0.835182519 1.339040316 0.587036119 0.272690433 2.176525391 0.615997521 0.808764318 0.473566291 0.309847502 0.973883732
Bemegride 1.600724032 1.445064857 0.494921439 1.855066374 2.546207753 1.332838829 3.235979093 4.828425699 3.784728236 2.915309546 1.940649632 2.903943404
(4E)-2-Oxohexenoicacid 2.41354726 1.801223286 0.246182168 0.636958325 1.120673317 0.664478315 3.142557802 2.443524833 0.740199976 1.899176914 1.298151044 1.734383881
8-Hydroxyquinoline 0.808778459 2.321496987 0.331685851 9.789035483 151.2895515 34.40716861 7.112661062 5.659047186 1.963151124 32.73031804 214.9393102 162.4998598
chavicol 5.331069761 4.661395266 1.241883312 3.157632064 4.573867396 2.91842204 10.25146945 4.73963791 3.942700696 2.593739621 4.113689607 5.347187864
Pantetheine 16.79775683 15.3911043 2.712334384 5.18652165 12.30130196 4.73118247 5.248840253 28.06444132 20.19063914 11.80975964 13.07320333 26.26694821
"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid" 0.082517637 1.934828813 0.096990154 2.568178399 3.277252714 0.037361387 5.893127179 0.127697599 0.085321646 0.053636109 0.542914772 0.112421674
2-Hydroxypyridine 1.008766332 1.019329163 0.59330641 0.374749225 1.084312947 0.522388132 1.40743589 1.454311832 1.248569377 0.877053676 1.077031179 1.994104855
PEG-4 99.66437164 85.70206909 81.61993124 415.1668453 121.3334729 67.37048812 174.1331589 148.1626963 122.808704 89.8059647 95.04836959 113.0363804
Melagatran 9.354593647 8.395224278 6.172137394 5.915472904 10.76643871 5.72706214 15.31915707 12.02506457 13.77339789 8.69002028 9.837325487 16.09495623
(2Z)-3-Phenyl-1-(1-pyrrolidinyl)-2-propen-1-one 0.097446601 0.269511345 0.057821469 0.219432269 7.864959398 3.275257194 0.432749639 0.264777156 0.48241114 2.901475901 0.283838097 0.400793375
Lobelanine 0.087047811 0.800127676 0.045310212 0.375388862 0.131016432 0.071241627 2.872577971 0.130799102 0.114070063 0.09788616 0.082693479 0.169858541
PEG n7 31.1419611 31.6538354 28.63373778 380.7957914 30.43338285 14.54601163 54.42980009 41.23967635 36.33584283 27.99892318 30.82186613 21.12095978
HO-dPEG8-OH 11.35541509 8.070345134 8.29395915 276.6510421 8.487865855 4.67848578 19.24040038 19.24313304 12.68854979 10.75388961 9.666121084 10.65266183
[Similar to: PEG n10; ?Mass: -44.0267 Da] 7.500899135 4.442319417 5.217128581 200.9857593 4.319540026 2.964852078 10.19307197 11.53894838 7.457770773 6.15691102 5.635603831 6.082874771
Glibornuride 2.680282069 44.4041393 2.567910726 9.33157211 9.83003927 6.089782669 159.7450782 7.516862213 4.225286043 2.253124856 12.09675246 13.21627768
7-carboxy-7-deazaguanine 3.101648851 0.618045871 2.849240152 0.729083635 2.039449948 0.829690854 3.173194711 9.571830656 6.629944386 2.092826812 0.398966656 3.604905872
2-Mercaptoethanol 27453.21288 22767.9454 16680.82332 18181.32145 27183.24308 16426.97151 26645.44891 27687.43829 25026.87233 15837.76552 18934.57913 37946.34743
(S)-4-Hydroxymandelonitrile 85.8750282 98.60547355 68.73383465 60.08824456 143.6084491 57.93903366 116.6110223 130.1023883 126.8231506 108.6095575 124.822728 199.0496706
PEG n13 1.013564082 0.899712761 0.585393723 125.1858328 0.991830958 0.539159412 1.073665467 1.513728216 0.946559867 0.616856257 0.77045177 1.252102748
Histidylphenylalanine 4.801978451 9.379714649 12.8519979 3.066518881 12.67991124 0.635442529 32.11083063 19.57994471 11.19630531 10.21028764 12.76669503 3.78799694
PEG n6 112.9303587 117.0798901 156.709598 1179.350268 194.7840297 38.82781814 220.1793978 156.8504027 79.06922109 120.7115932 68.82833699 146.3102367
5-Hydroxyindole-3-acetic acid 3.658225788 112.015114 3.222482723 92.92087952 12.49866876 3.051713173 193.0444528 16.8646586 8.231669412 5.959429071 2.221827526 10.70061854
Istamycin C1 11.06105739 6.313677887 7.708775629 368.1783336 6.270855333 4.605967682 14.0816272 15.14383815 11.5795451 9.677381473 7.173191622 6.797443365
"[Similar to: 2-[(4-chlorophenyl)sulfonyl]-N,N-dimethylacetamide; ?Mass: 38.1715 Da]" 21.96857617 20.9446553 33.00590615 331.3829947 45.47987479 17.31136661 36.65866102 24.71415388 33.61597272 30.11629828 23.77246838 32.77753351
Myristamide 13.69284352 10.69768972 8.947509127 6.03358622 15.51248615 6.48451827 20.24517895 22.60561848 16.73817238 11.64232227 10.57086819 16.09177341
PEG n10 6.581910752 3.291335686 4.480421299 300.3922874 3.895355391 2.409772457 8.379222836 10.85812593 6.478922897 6.108668841 3.833620736 5.326703668
"Uracil - C13,N15" 25 25 25 25 25 25 25 25 25 25 25 25
[Similar to: PEG n7; ?Mass: 17.0262 Da] 18.75237899 15.21826661 15.70451047 329.7992504 24.15518432 8.684186119 23.07635587 15.06523218 21.06923294 16.42027507 10.35093213 19.60776353
norhaman 3.634708365 3.92441048 4.259705751 2.114886389 8.049073778 2.865747368 5.731563892 6.36891603 6.693488782 3.466592607 7.874088396 7.899185478
PEG n11 3.267672133 1.303250972 2.446699859 252.4481227 1.795278832 1.154162705 5.200096156 5.524072253 4.006569462 3.92805044 2.280054043 1.724736404
"3-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-thienylcarbonyl)acrylonitrile" 29.8549099 23.46772799 12.16109613 6.530435529 13.66433596 7.528625493 24.49494126 23.8855078 17.59844277 9.222440706 11.94993424 19.09883183
2-Amino-3-methoxybenzoic acid 95.96356999 120.181907 77.7047684 75.38063921 171.7610152 79.70263611 139.4744117 149.9061292 130.9602583 130.4077337 138.8093928 238.8803747
PEG n12 1.105214938 0.845030749 1.060801236 222.0502197 1.04617177 0.511476049 1.722167289 3.726601951 1.810019116 2.184191533 0.838690016 1.19697271
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0421 Da] 5.217772476 4.158398975 4.006520217 238.5473221 6.849912439 2.814705643 2.239819272 5.004336585 7.572565597 5.710416312 3.710029182 4.561952348
AminoDHQ 0.635628765 2.119093645 0.178543489 1.335533891 0.80416445 1.013098597 29.26670341 0.178916306 1.583329105 0.368110038 1.290000021 2.243401477
Salsolinol 15.75678537 17.02259577 18.0438134 7.076508805 20.45628478 8.684870364 22.07855547 29.29690274 39.42738701 14.57757368 32.32860628 50.70095237
3-Methylcrotonylglycine 4.363549447 39.28891811 4.764153802 46.59565715 9.59278678 2.659493228 178.023671 9.94902831 2.656978686 5.339342971 5.661799742 10.13469486
5-amino-1-phenyl-1H-pyrazole-4-carbonitrile 9.95209331 13.24345788 7.827701949 8.984789551 25.27443512 8.65093837 15.87355848 16.18803795 17.11111987 13.24588284 25.96978995 21.63070777
tolfamide 7.577446472 9.135497264 5.09083035 4.643044801 11.77017256 3.453533009 10.33882365 13.03944348 14.7010853 8.013448587 9.088959582 18.97890401
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one" 0.198339622 0.492989579 0.460943156 215.5216332 0.433759059 0.295660349 1.286928726 1.667237926 7.219896604 0.907276249 0.349446806 0.565813324
"6-Isopropylidene-4,4a-dimethyl-7-oxodecahydro-2-naphthalenyl (2E)-3-(methylsulfanyl)acrylate" 0.991744902 0.847233014 0.705791571 0.142704832 1.692645096 0.611712676 1.395527023 1.699871568 1.817187088 1.469469573 1.196091672 2.401890018
N-Acetyl-L-methionine 10.46990292 12.09741898 7.412442721 5.193456633 12.59053242 6.012733864 7.515455244 16.86414463 22.61930241 10.48763564 15.66230851 23.01840949
Kanosamine 0.316589226 0.230445756 0.309417041 0.091690042 0.240034935 0.197382686 0.383449212 0.443421532 0.380860245 0.18535823 0.280120673 0.263287102
N-Methylphenylethanolamine 0.008793035 0.010796004 0.01711064 0.010133608 0.017752201 0.003303781 0.034873235 0.023429215 0.032669272 0.014779971 0.034816317 0.012489373
"2-[(3S)-1-(Cyclohexylmethyl)-3-pyrrolidinyl]-5-(1-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole" 1.284029235 1.279112803 1.594793501 1.534424853 1.627743364 1.393685265 1.888942665 1.659007273 1.444591325 1.275612205 1.680785019 1.598159547
"N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine" 0.020733705 0.019330898 0.035106086 0.01423787 0.013474286 0.012820865 0.045268786 0.039372605 0.041656108 0.012864388 0.020582641 0.018211171
4-Methyl-5-thiazoleethanol 18.05576373 16.79040533 30.5133055 21.58816824 30.87634838 8.580345094 63.73972289 47.36710227 62.56991347 34.22767873 73.10186655 26.64990248
Heliotrine 0.00127303 0.003725688 0.404060679 0.011764199 0.001942145 0.007241758 0.009479996 0.001454728 0.001908693 0.002642768 0.002144573 0.002487927
THTA 0.141202897 0.173457871 0.190135615 0.126718494 0.164899455 0.12400138 0.123078371 0.219111542 0.247421031 0.136664053 0.254835103 0.312846199
D-Phenylalanine 58.74892612 53.06355455 56.4241344 32.75338609 4.38952858 5.312487513 28.77951036 76.44377287 81.31081275 59.12780833 84.98334194 89.80329464
Urocanic acid 0.543820276 0.165269521 13.31565966 0.387660337 0.60424642 0.159357696 0.553247208 0.453439906 0.312204918 0.307093081 0.29053102 0.140039595
Bethanidine 0.052404012 0.044970442 0.049121712 0.08259076 0.051885737 0.042726596 0.511123357 0.262122065 0.070022108 0.110709631 0.135391856 0.079409528
"2-[(3S)-1-Benzyl-3-pyrrolidinyl]-1,3-benzothiazole" 0.155719301 0.189927761 0.254427246 0.321044738 0.348962465 0.289604089 0.27528654 0.311992848 0.386133764 0.330504328 0.51427431 0.401201848
3-Dehydroxycarnitine 0.363452467 0.462846933 0.402752636 0.183669195 0.318997246 0.328388281 0.515321163 0.537860968 0.860663725 0.258908807 0.705287381 0.851256932
8-Amino-7-oxononanoate 0.117257082 0.082205793 0.107914367 0.086085908 0.119334473 0.1076947 0.107518567 0.1544647 0.132101508 0.089293332 0.12297575 0.109978487
Pyrimidine 0.256262314 0.26738057 0.576500485 0.115987515 0.442336502 0.136755286 0.577269471 0.617395763 0.759057208 0.509964052 0.860803687 0.365038467
alpha-methylstyrene 0.171961602 0.3439698 0.38975527 0.212523877 0.218156845 0.192628155 0.619393161 0.283789507 0.32501962 0.704643363 0.472995117 0.234930635
2-Phenylethanol 0.066436813 0.101628292 0.186532699 0.103457573 0.090507853 0.08068486 0.238983541 0.147846932 0.148583561 0.151715018 0.163588453 0.229461486
Tiglylcarnitine 0.020701239 0.019645511 0.098522971 0.00957475 0.016840564 0.021743067 0.024124631 0.020300084 0.009031348 0.020701964 0.035237161 0.03295995
3-Amino-2-naphthoic acid 0.50810276 0.456925784 0.744746134 0.432056586 0.683401892 0.338766314 1.225483183 1.392481447 1.825133193 0.74993646 1.443513903 0.773181464
lepidine 0.01329056 0.024857036 0.041110059 0.032680486 0.070158815 0.048731513 0.038320493 0.04044583 0.047385049 0.048658892 0.097463025 0.055451999
"12H-benzo[5,6][1,4]oxazino[2,3-b]quinoxaline" 0.425663196 0.161796049 0.343871866 0.038476664 0.027914847 0.047787927 0.564323925 0.50231566 0.391497317 0.030936334 0.031519892 0.048013116
6-methyltetrahydropterin 0.162277777 0.131813956 0.125290055 0.128240906 0.141248737 0.113606539 0.145499833 0.146568442 0.138307557 0.103391016 0.108882398 0.130971196
Imagabalin 0.155987839 0.090952133 0.134433392 0.091301351 0.112975567 0.123961006 0.293477963 0.144988766 0.215401497 0.132596484 0.224535648 0.230536429
5-Methoxytryptamine 0.187600859 0.138637346 0.215709483 0.14964582 0.234182651 0.158430985 0.244176751 0.184179767 0.330551799 0.148819406 0.362021654 0.242562157
Cyclohexylamine 0.10491528 0.09794931 0.106411484 0.05587898 0.089083964 0.075145212 0.105894054 0.463476775 0.096072868 0.137207896 0.089626878 0.089422236
(cyclohexylmethyl)pyrazine 0.055433069 0.045930663 0.075184173 0.079694474 0.121385967 0.088846114 0.13592355 0.09325429 0.097948753 0.095878256 0.172487177 0.113721921
Crotono-betaine 0.273300597 0.314269222 0.286676716 0.322799404 0.372596484 0.289042222 0.576907946 0.204697914 0.376114173 0.272863421 0.351738324 0.35100822
3-Hydroxycotinine(3HC) 0.137396538 0.144289738 0.175290185 0.129275147 0.258899613 0.145016186 0.27097767 0.210693889 0.172163986 0.051641807 0.350846127 0.12541236
1-Deoxy-L-mannitol 0.081378248 0.103172249 0.091667866 0.119623229 0.168877275 0.06897558 0.17349955 0.089546579 0.103317763 0.094188778 0.095472972 0.101356815
Nipradilol 0.015893346 0.006923096 0.014340656 0.00891699 0.017834662 0.009134521 0.01313336 0.00477043 0.022364358 0.010549101 0.019374232 0.017191001
Hexylamine 41.81667441 76.82269526 61.53719921 20.91785018 51.84958989 65.87674148 49.07746858 76.38081317 67.32441674 41.79932821 71.14166039 44.16667236
Nicotinamide 15.69196473 15.62938405 15.13678155 9.918281924 17.9508014 12.79047591 19.04914382 21.88915505 22.63489159 16.57545185 23.88214445 20.88814472
N-Butyryl-L-homoserinelactone 0.012427018 0.018095618 0.01523469 0.015318118 0.012016205 0.009894157 0.024971931 0.0247001 0.018835422 0.009811608 0.009454164 0.013538774
azidamfenicol 0.169431446 0.051917813 0.165217675 0.012932046 0.007021823 0.002516528 0.355900775 0.243002855 0.219313502 0.023801402 0.002661016 0.002299678
Epinephrine(OrL-Adrenaline) 58.61531987 52.93378833 56.13168496 32.63538156 78.85555747 65.27725601 28.75902131 76.37497409 81.20495494 59.14735676 84.87002481 89.97495221
1-Cyclohexenecarboxylic Acid 0.721316488 0.767242967 0.858745833 1.032729366 1.145546943 0.86339053 1.187636407 1.151066221 1.318426827 0.902119895 1.360400539 1.432888059
4-Coumarylalcohol 1.219763695 1.364172838 1.357951722 1.64370987 1.847410744 0.475320888 1.972645334 1.803243299 2.194578563 1.582446631 2.601895327 2.51224925
3-Methylcyclopentene 0.080993761 0.091811131 0.089941332 0.084930901 0.047832541 0.045058413 0.082455909 0.358339648 0.087183457 0.14867614 0.067615555 0.083266961
2-Methylcholine 0.021915769 0.023504571 0.021346516 0.015182354 0.014995143 0.018414616 0.08218948 0.054732656 0.05854245 0.077816723 0.060592642 0.05668056
7-Methylguanine 8.283674706 4.414496221 7.457442418 4.377142062 5.949501972 3.621852028 9.563761571 11.80243924 9.656081858 4.058569906 5.373575475 6.119202376
prinoxodan 0.16952753 0.219628431 0.594688447 0.32034771 0.35583301 0.065622297 0.799459034 0.740930141 1.34863327 0.51022541 0.686043853 0.239000859
10-Nitrolinoleate 0.004828499 0.005892177 0.684029495 0.005313784 0.006922091 0.006266755 0.005920934 0.006226978 0.006904678 0.005821078 0.007800754 0.007420724
(R)-3-hydroxybutyrylcarnitine 0.316774924 0.481208515 0.489175933 0.38428651 0.516377398 0.402766605 0.527345683 0.684232335 0.880195815 0.628166482 0.787811779 0.651024732
Rilmenidine 0.027137731 0.019354881 0.028367175 0.034992755 0.048469681 0.040986475 0.041931076 0.029372001 0.046515371 0.037120678 0.064673323 0.056468362
Coumarone 2.791639276 2.777315554 3.432168058 3.452882594 3.930511847 3.085890122 4.032711303 4.077243491 5.172162164 3.265243763 5.699342681 5.231137171
3-Methoxytyramine 1.478481756 1.412898766 1.795649564 1.781865565 2.093237997 1.763528773 2.116278915 2.174952274 2.719485364 1.670628244 2.855281689 2.729437568
valpromide 0.06127483 0.021628433 0.034944623 0.050045632 0.024780753 0.024033244 0.098782557 0.034270107 0.054715037 0.053828876 0.028336338 0.03018726
moroxydine 0.115314852 0.142346862 0.14987943 0.126502802 0.17180187 0.153816698 0.132928043 0.150124513 0.172541659 0.141441296 0.213355141 0.193848576
Creatinine 33.12981834 43.20381001 45.92482223 43.72433098 58.49788921 50.8714141 41.12566013 43.99752915 55.39991037 52.36821877 70.19840243 66.25864446
Threonine 1.717016523 1.543870298 1.610606275 1.13684089 2.268631796 2.169119829 1.568657815 1.879505258 2.434906834 2.198782788 3.535268391 2.798989755
N-glycoloyl-D-mannosaminolactone 0.022316773 0.006627618 0.020928982 0.001591824 0.00191678 0.001717826 0.035147675 0.030525573 0.027225326 0.001601291 0.002228544 0.002197752
2_6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine 0.006319386 0.002935513 0.007650588 0.001095976 0.001510919 0.001077926 0.002207454 0.008011118 0.004051021 0.001011468 0.001658599 0.001442527
"N(6),N(6)-Dimethyladenine" 0.026646038 0.015648355 0.033532558 0.022027891 0.030951512 0.018355931 0.038514344 0.025692077 0.042955385 0.022323459 0.038180657 0.0246732
Sepiapterin 0.014288534 0.048644683 0.005763761 0.047262574 0.006275937 0.007461723 0.05320723 0.011384283 0.008553569 0.004105737 0.004756862 0.01491442
"6-anilino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione" 0.000523622 0.018393927 0.00082829 0.015768712 0.001448928 0.000832539 0.044381403 0.000735618 0.000983552 0.000752675 0.001694227 0.001144525
Acadesine 0.013635561 0.010874096 0.013520928 0.007228176 0.016907816 0.007865793 0.036219139 0.042367165 0.043376648 0.026443711 0.033505207 0.023235938
PKF118-310 0.020653461 0.008085552 0.01947629 0.016093234 0.013731497 0.006981402 0.035037581 0.029389709 0.029736651 0.008048757 0.009491391 0.006138671
"3-Methylpyrrolo[2,1-c][1,2,4]triazine" 0.00681275 0.006205551 0.010104593 0.013982624 0.020614444 0.014848407 0.009379813 0.008779712 0.01195716 0.014907256 0.027504298 0.019840949
US4550000 0.0252454 0.033855597 0.042424365 0.140243153 0.027239921 0.023491169 0.282040523 0.048741985 0.065535901 0.036199576 0.064060436 0.034052962
L-2-Methyltryptophan 0.023165818 0.016988785 0.026711841 0.014746438 0.021949248 0.017410571 0.02528089 0.026613555 0.034492993 0.016264999 0.025141785 0.020826673
3_4-Dimethoxyphenethylamine 0.001390719 0.00212493 0.007583144 0.025133403 0.022917846 0.02198625 0.014553985 0.010369465 0.008936285 0.021806422 0.021033563 0.030786428
7-Methylguanosine 0.01846116 0.016950417 0.02531219 0.014546332 0.022562628 0.013356831 0.027664718 0.022774134 0.030465811 0.019393095 0.03076173 0.024399744
Phenylacetaldehyde 0.029498895 0.016503743 0.037014267 0.021105885 0.02408214 0.023651117 0.036881882 0.037217584 0.032876586 0.023715924 0.033965707 0.031845338
8-hydroxy-7-methylguanine 0.028998535 0.010674043 0.02008296 0.019146987 0.032669835 0.018292559 0.036958398 0.036092173 0.026831569 0.028816953 0.031160296 0.032130034
"4,6-Diamino-5-formamidopyrimidine" 0.017179132 0.015950879 0.019660294 0.015051053 0.020183299 0.013619675 0.03138969 0.032589233 0.03428839 0.020872913 0.024591791 0.023017628
(4S)-4-[(2E)-2-Octenoyloxy]-4-(trimethylammonio)butanoate 0.005970527 0.007839937 0.009163368 0.005071769 0.010708883 0.01042806 0.00921648 0.013689038 0.016028851 0.008932924 0.014652595 0.010913666
"(1R,5R)-3,3,5-Trimethylcyclohexyl 5-oxo-L-prolinate" 0.005970527 0.007839937 0.009163368 0.005071769 0.010708883 0.01042806 0.00921648 0.013689038 0.016028851 0.008932924 0.014652595 0.010913666
"4-cyclopropyl-6-methoxy-1,3,5-triazin-2-amine" 0.077655437 0.060366001 0.100524795 0.093679452 0.142735496 0.102147208 0.136696552 0.084253885 0.132489688 0.132411545 0.253323278 0.129638889
Serotonin 0.03504538 0.022608667 0.089928905 0.019885301 0.02844402 0.047591704 0.043563308 0.049218808 0.062319853 0.052903753 0.050607607 0.041839873
Enrofloxacin 0.305683116 0.17545875 0.4753725 0.13120909 0.327673434 0.189766871 0.372851064 0.303472984 0.429148336 0.120235852 0.180164602 0.209376467
1-Methylxanthine 0.006694792 0.002105972 0.007285432 0.001964253 0.001093637 0.0009921 0.007432725 0.008230965 0.010985062 0.002713774 0.001298473 0.000762438
Spermic acid 0.010136344 0.013160355 0.013373422 0.009212858 0.018415345 0.012298407 0.021605368 0.018417122 0.039959845 0.020490114 0.046311345 0.035280906
Leucyl-leucyl-norleucine 0.001820204 0.00593395 0.007531722 0.000974254 0.001530948 0.001160254 0.001588544 0.003974009 0.011155133 0.001764926 0.006534532 0.004147084
4-Vinylpyridine 0.012690731 0.005102246 0.015185755 0.018985401 0.032405076 0.021023186 0.018831552 0.008048859 0.009410275 0.023530159 0.023259563 0.015964088
Phenacetin 0.001614282 0.000289913 0.000558882 0.000917331 0.001924944 0.00070404 0.001040971 0.002205907 0.001381176 0.002137198 0.002935168 0.001784213
"N-[2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)vinyl]-N,N-dimethylamine" 0.017458317 0.017753669 0.02918893 0.025034598 0.044271238 0.029522805 0.030783828 0.02529255 0.038464215 0.031148378 0.060798192 0.040053107
Metanephrine 0.006612228 0.005808916 0.027929374 0.003101677 0.007387496 0.007353287 0.010316778 0.008917161 0.011233676 0.007198799 0.010152351 0.011646506
MFCD00020424 0.006982595 0.012212635 0.007406559 0.001586309 0.006159437 0.009899904 0.002808479 0.01234706 0.02389947 0.010244873 0.019713113 0.036253657
"5-Allyl-5-sec-butyl-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" 0.089675154 0.088993581 0.125650806 0.042226023 0.074833511 0.01907034 0.097359938 0.155233611 0.205275894 0.110106691 0.078244214 0.091017695
Pheneturide 0.010034172 0.026144693 0.019906858 0.030188637 0.032779259 0.023876462 0.070405613 0.018135983 0.021889353 0.010204673 0.023612099 0.01714986
1-[5-Nitro-2-(1-pyrrolidinyl)benzyl]-1H-imidazole 2.116654551 2.296296714 3.093132868 4.387149303 4.484465992 3.57566767 3.195396715 3.362956978 4.779513635 4.258252008 6.408954442 5.201774497
1-EBIO 0.006319171 0.00539012 0.009605809 0.007423944 0.001728033 0.006445174 0.010160643 0.010093344 0.012902775 0.00813747 0.011780339 0.010032726
leu-phe 0.060059696 0.082837331 0.048259638 0.01311851 0.032253958 0.074912978 0.019535263 0.114066102 0.1788245 0.086910559 0.114249049 0.166604301
Phenazone 0.012851893 0.00588737 0.009360082 0.010023031 0.014304891 0.009130597 0.010283799 0.007927793 0.012759633 0.015611697 0.017228097 0.013326022
NNN 0.00404036 0.004581797 0.00637696 0.010106164 0.006556737 0.00331155 0.017149384 0.005938465 0.006244895 0.000429095 0.007006482 0.005022936
5-Methyldeoxycytidine 0.012250132 0.011325384 0.01235635 0.01427638 0.021444791 0.02189707 0.020378908 0.020788752 0.024633928 0.015172773 0.031620212 0.029654143
"N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide" 0.007438082 0.006223281 0.008565153 0.007026483 0.009165246 0.008373786 0.010724791 0.009213848 0.012596504 0.008507131 0.012808116 0.010875678
N-Methylpyridinium 0.012650945 0.010052328 0.015162663 0.018999758 0.032357856 0.020943419 0.018845159 0.016056194 0.0211949 0.023469763 0.02320228 0.01589767
Aceclidine 0.10977215 0.101892317 0.095524218 0.119402285 0.186267823 0.119120902 0.166238087 0.229367065 0.266329095 0.193015726 0.284600763 0.159128133
N6-(5-Oxo-D-isoleucyl)-L-lysine 0.003580117 0.003166255 0.004649473 0.003449068 0.002435764 0.003130798 0.00368772 0.005615496 0.004099076 0.003792611 0.010344713 0.006377062
"N,N-Dimethyl-N-phenylurea" 0.001873573 0.004871031 0.005368089 0.004455115 0.006020698 0.00506817 0.005069065 0.00572243 0.006509278 0.005315225 0.005625695 0.00325054
met-thr 0.002290983 0.003408803 0.002726443 0.001872817 0.003254323 0.002911744 0.002576206 0.003765568 0.008760505 0.003775872 0.011030987 0.007211981
Piperidine 0.329786967 0.243545271 0.287671817 0.309094405 0.273312173 0.212991228 0.39914311 1.961021797 0.358715086 0.651647552 0.353914206 0.268817782
3-[4-(tert-butyl)anilino]-2-(3-thienylcarbonyl)acrylonitrile 0.017728495 0.01384911 0.019045437 0.025555033 0.02146709 0.016517426 0.025162537 0.021503779 0.027270595 0.020747076 0.036723911 0.022695553
n-Hexanamide 0.790181852 0.852619508 0.85864666 1.028021222 0.932722515 0.946426089 0.915876656 0.989095708 1.03765943 1.131550308 1.317876777 1.130166312
2-Hydroxyphenethylamine 0.115743137 0.10152624 0.183205563 0.116954387 0.207273269 0.097297606 0.348782314 0.245580222 0.354420393 0.20101845 0.477974915 0.158819128
[Similar to: Hexanoylcarnitine; ?Mass: -38.1236 Da] 0.012087506 0.003081874 0.008408096 0.014268443 0.016129329 0.012334531 0.009928592 0.009831165 0.008837377 0.004864054 0.005328498 0.008053432
Sumatriptan 0.003701793 0.005115923 0.005914906 0.004417625 0.009358058 0.007728271 0.003859107 0.006878991 0.008407381 0.003700626 0.012644264 0.010078786
di(3-pyridyl) 5-(tert-butyl)isophthalate 0.34864007 0.296938717 0.343192477 0.310035186 0.424026257 0.292692641 0.546583639 0.513396978 0.481082702 0.342775946 0.651754636 0.41929072
O-heptanoylcarnitine 0.004447392 0.005189662 0.007379386 0.004775651 0.008205459 0.009286813 0.013715285 0.006955008 0.009086033 0.005917666 0.007504866 0.007417591
(E)-4-hydroxyphenylacetaldehydeoxime 0.004454199 0.0040044 0.025385393 0.003918987 0.005655596 0.003292036 0.007892549 0.005430536 0.007600212 0.003051507 0.003586695 0.005380318
1-(4-Amino-5-hexyn-1-yl)guanidine 0.000682485 0.000638501 0.000540291 0.000722281 0.000508756 0.000917848 0.000713831 0.001501341 0.045194148 0.00083943 0.001799231 0.000715006
Iproniazid 0.003834783 0.004440047 0.007736841 0.004585625 0.006286672 0.00505584 0.005010311 0.009252761 0.009022999 0.004978609 0.00768266 0.00668964
Xanthosine 0.009780357 0.008139785 0.015606643 0.005205237 0.010930216 0.003547586 0.02637284 0.022937355 0.028137395 0.008438565 0.00795713 0.006460253
(3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid 0.002385037 0.004070775 0.007864609 0.00297675 0.003188667 0.001972155 0.002870688 0.006546144 0.011945085 0.003772736 0.007921636 0.007052105
ethyl 2-[(4-methyl-2-oxo-2H-chromen-8-yl)oxy]acetate 0.023657056 0.013367536 0.023310875 0.038343251 0.039118636 0.026252359 0.038606877 0.020586512 0.031649213 0.029972587 0.064963617 0.036157827
Hexanoylcarnitine 0.067989426 0.075616328 0.102189518 0.067432712 0.112518428 0.113134508 0.101195252 0.136544467 0.173747845 0.106996303 0.12942844 0.117630342
2-Oxindole 0.121030768 0.101186325 0.144343963 0.113390869 0.18194935 0.197739672 0.147528917 0.17213741 0.206218896 0.132288445 0.201497109 0.234553317
NAB 0.001268331 0.019833943 0.003772 0.045181097 0.005228519 0.003032866 0.130139134 0.003728846 0.003822672 0.003261788 0.003536914 0.003946649
2-Mercapto-2-methylpentan-4-one 0.00422752 0.004140011 0.006563323 0.0022161 0.00407198 0.003462235 0.006143211 0.008133945 0.010578255 0.002405555 0.00476925 0.005440721
Gly-DL-Phe 0.082687019 0.071615283 0.133626347 0.065021437 0.138357585 0.106385888 0.114749149 0.128811054 0.086960222 0.088630168 0.187590349 0.156534686
2-Amino-1H-benzimidazole 0.01882798 0.018654005 0.033314988 0.029203641 0.061414585 0.037571351 0.030303188 0.028656398 0.043177346 0.041048429 0.070074917 0.048849033
L-Tryptophanamide 0.0026926 0.005689587 0.007573951 0.004383848 0.008934458 0.003747651 0.009843247 0.003221699 0.016688639 0.009645822 0.013215487 0.011792027
Tetrahydropteridine 0.003559938 0.003281309 0.007073074 0.003184263 0.002777189 0.00305407 0.006000964 0.006356709 0.00863617 0.003630613 0.004060965 0.004164101
11-Aminoundecanoic acid 1.653333428 1.654818913 2.104971845 2.042994558 2.415537926 2.347266791 2.978279312 2.679466217 2.609551994 1.876004533 2.162764736 2.002411469
"2,2'-Iminodipropan-1-ol" 0.095512747 0.062568135 0.054883031 0.01743654 0.030624345 0.022786428 0.105226284 0.169501915 0.05643454 0.04288654 0.033762692 0.026273399
lidamidine 0.016957709 0.014496919 0.016313088 0.029018724 0.027431444 0.024607228 0.022846669 0.02114644 0.024844764 0.031286862 0.035483281 0.035970672
"N,N-dimethyl-9H-purin-6-amine" 3.007465299 3.510417511 5.204923242 2.700457328 2.473234302 2.442556869 4.90545163 5.740986692 6.792722759 2.698615588 3.203505858 3.387583204
5-Methylcytosine 0.51995762 0.462982693 0.649625443 0.296322886 0.47303216 0.448438782 0.72589456 0.871251444 0.743869875 0.38754012 0.618150038 0.63375604
Xanthopterin 1.379336092 0.720888518 1.208760544 0.321325086 0.606164815 0.569763692 0.463008721 1.201470939 0.976155298 0.509068102 0.543829195 0.640273227
Allopurinol 76.03406026 54.09735644 82.09358846 49.24231714 61.90274186 45.35314031 84.72742926 109.2917782 98.453618 46.13866569 57.66943867 57.44750003
Leucyltryptophan 0.030982321 0.020374245 0.067329565 0.007874417 0.020935987 0.01742197 0.014273502 0.044629832 0.056961899 0.026640809 0.034303933 0.033623057
Nitrosoheptamethyleneimine 0.046459403 0.042143836 0.0507989 0.014613154 0.015810075 0.02464833 0.058575826 0.062873136 0.073664524 0.020725766 0.022574647 0.032919523
Ro 20-1724 0.035843166 0.042602878 0.032222997 0.006637506 0.025313543 0.040498683 0.020943256 0.050589538 0.072681252 0.054545531 0.062261212 0.068056419
Adenosine 23.62475218 19.65456287 16.84377542 18.33250972 25.45670025 21.97844773 26.85302992 21.78656063 25.3930497 23.23077071 25.9402979 28.03475841
Inosine 2.500416191 2.84288099 3.437442414 2.051283391 2.947970375 2.105813964 3.87150582 4.175696339 3.942962211 2.894031819 3.699028774 3.199914826
4-(beta-Acetylaminoethyl)imidazole 0.068021513 0.056085235 0.103050348 0.075717933 0.100090938 0.04920859 0.227232532 0.141518774 0.184430409 0.100502431 0.204767391 0.082246318
Secogalioside 0.025986883 0.023386482 0.027928627 0.018106354 0.030165585 0.020011687 0.032965163 0.038625111 0.033219595 0.027174701 0.02558891 0.030757484
"(2S)-3-Hydroxy-1,2-propanediyl dibutanoate" 0.002268044 0.003520556 0.003350374 0.001019454 0.005910762 0.004693644 0.003156973 0.00363263 0.004025575 0.005290893 0.002088998 0.001315842
2-Amino-4-hydroxy-6-hydroxymethyl-7_8-dihydropteridine 0.015942165 0.014794933 0.022304541 0.00915671 0.011423731 0.010392769 0.02476782 0.035457574 0.031188589 0.011358708 0.013059015 0.010139439
(4S)-4-[(11-Carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate 0.029258027 0.035008901 0.031754693 0.009037335 0.022922265 0.02984017 0.014955797 0.043716097 0.059943819 0.037646762 0.046757937 0.075605286
N(alpha)-Benzyloxycarbonyl-L-leucine 0.291195786 0.276970674 0.366081196 0.248826672 0.495942298 0.344633791 0.397340423 0.39955994 0.459582839 0.426385462 0.860136454 0.466371277
Gynocardin 0.070176445 0.040369032 0.068319797 0.03848584 0.072394384 0.058171013 0.061934392 0.079702102 0.057311311 0.041288438 0.066817471 0.062443908
1-aminobutylphosphonic acid 0.030728001 0.017535436 0.030055933 0.008825191 0.03008579 0.026888958 0.028103964 0.035209873 0.029303617 0.016775913 0.029692957 0.026033337
2-methylbutyrylcarnitine 0.92817269 1.231927847 1.006138834 0.339508826 0.77090672 0.672216253 1.457877467 1.713751497 1.593859016 0.843008331 1.567805598 0.887592818
3-hydroxy-2-methyl-1H-quinolin-4-one 0.012544176 0.012404112 0.02218744 0.010353776 0.023018769 0.01756157 0.020944125 0.022268777 0.014260547 0.015841305 0.03020172 0.02490788
Ammelide 0.159272021 0.078561252 0.165273565 0.057313433 0.056155882 0.093282273 0.100736384 0.269103049 0.155876552 0.035167252 0.050564342 0.061446274
Pantothenicacid(VitaminB5) 5.714138447 6.680540061 5.360771802 5.012267705 6.207859535 4.644781178 9.656369446 7.605261545 9.3685038 6.974588301 9.552723028 6.900681545
3-hydroxyoctanoylcarnitine 0.014123492 0.021061599 0.020826937 0.008355276 0.026605725 0.024693124 0.024249703 0.03055096 0.023755454 0.025116649 0.034015674 0.034244772
[Similar to: NP-007994; ?Mass: -40.9675 Da] 0.002641612 0.00271198 0.003506684 0.001229606 0.004274188 0.002859005 0.00474013 0.004566856 0.004600425 0.002695823 0.005317126 0.003589909
"N1-(3-Pyridylmethyl)-3-(3,4-dichlorophenyl)acrylamide" 0.086769601 0.130049121 0.09677532 0.037129567 0.103242624 0.069894866 0.067434678 0.084271537 0.023095852 0.085996906 0.087484394 0.094998466
Isoniazid 0.019442757 0.008234425 0.016696215 0.003511594 0.009141109 0.005418574 0.027174482 0.011354894 0.016268956 0.006766938 0.01341716 0.008740786
[FAamino(5:0)]2S-amino-pentanoicacid 43.33377435 52.10415186 49.96055339 32.62326259 42.55527133 37.95944227 57.73785881 55.29912433 61.98252277 36.78234302 52.60452565 49.48527412
Xanthine 0.879368433 0.281137007 0.875633124 0.344395213 0.54297032 0.246312908 1.326565441 1.348605671 1.524214022 0.301877985 0.335543303 0.334386174
5-Amino-4-imidazolecarboxylate 0.023210661 0.01656206 0.033164136 0.007823467 0.009616625 0.008006777 0.020858546 0.042308951 0.040845227 0.010260731 0.008541605 0.01003132
asn-val 0.003006288 0.005936806 0.009267056 0.004560646 0.004660516 0.002797719 0.003976677 0.005725775 0.00493238 0.00273228 0.007365091 0.005445795
3'_4'_5-Trihydroxy-3_6_7-trimethoxyflavone 0.000560344 0.002230801 0.000710318 0.000618122 0.000415827 0.000291138 0.007622758 0.000788989 0.000658873 0.000347196 0.000565934 0.000588149
"7,8-dihydroxanthopterin" 0.623838069 0.477540112 0.601545653 0.133503806 0.33250081 0.29704989 0.447593123 0.618592772 0.588289643 0.159132517 0.36771344 0.416208975
3-Ureidoisobutyrate 0.047264136 0.050527747 0.048065863 0.025256803 0.053717519 0.054773336 0.068714804 0.057065853 0.03831337 0.044630903 0.089399869 0.070503706
2-Methylserine 0.037312355 0.038844751 0.038458551 0.022654096 0.053368107 0.044461867 0.059375494 0.049510451 0.040903234 0.055044411 0.095107565 0.07053962
1-Methyladenine 10.35755686 5.896369614 13.20635832 2.43372685 3.694687565 3.503344498 15.54610488 16.68426037 13.2359088 3.142084389 3.157415259 4.220907543
"5,6-diphenyl-2,3-dihydropyrazine" 0.028842221 0.021807403 0.063487507 0.026504705 0.034107419 0.027487028 0.036211547 0.041240826 0.03385652 0.036661972 0.040308594 0.033381081
4-Methoxyaniline 0.011549511 0.012708945 0.015224035 0.014898653 0.019577365 0.011254722 0.017768178 0.017218719 0.021653876 0.017003729 0.026057956 0.012271012
N-Acetylhistamine 0.043412449 0.019724675 0.062699271 0.01729303 0.021624162 0.015537987 0.052452807 0.055558566 0.06153918 0.014837195 0.019277561 0.012423333
apronalide 0.001895317 0.002289642 0.002624246 0.001526269 0.002599179 0.003942067 0.003643765 0.002310869 0.002338088 0.00251044 0.004152773 0.004948843
Asp-lys 0.018789656 0.021007419 0.017768865 0.003583502 0.010432328 0.015184407 0.004136459 0.024949716 0.004731358 0.019029244 0.024669146 0.042115263
5-Hydroxykynurenamine 0.002325649 0.002312401 0.002190292 0.002286348 0.002542997 0.002604613 0.00218268 0.001859024 0.001878947 0.001256403 0.003447138 0.002399442
1-(4-Hydroxyphenyl)-2-aminoethanol 0.007676804 0.011276743 0.007833511 0.001431891 0.006696176 0.008845291 0.001987911 0.011850659 0.015541192 0.00805479 0.015167673 0.017980411
Carbocysteine 0.010384342 0.540470844 0.026092946 0.568189723 0.050297964 0.023537433 1.541983131 0.034858134 0.037051951 0.032280166 0.037308934 0.050991495
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol 0.018559479 0.018091457 0.018881953 0.016340408 0.036455887 0.022702211 0.035692226 0.022607764 0.023593191 0.02030083 0.065600507 0.032726559
Pilocarpine 0.064120363 0.052615894 0.076910643 0.063691015 0.084087453 0.067036642 0.085653915 0.075152546 0.099048832 0.068186638 0.103246096 0.087793621
Cytosine 2.219774015 2.350743156 2.923185691 2.118543325 3.173999315 2.224807059 3.774563078 4.064468216 4.120865762 3.166658361 4.335043532 3.727514579
Methionylleucine 0.022728536 0.02784858 0.020377775 0.006170397 0.014422749 0.022744822 0.009433141 0.029679514 0.039080468 0.024195134 0.033035251 0.056021623
Subaphyllin 0.025257367 0.020888601 0.019945336 0.004254787 0.00835288 0.017447131 0.005785073 0.029473536 0.035738193 0.016061704 0.025139322 0.036801611
Biopterin 2.3485714 1.052540479 1.828054078 0.891320131 0.986224656 0.942280586 1.749725655 3.140012647 1.955470507 0.621858448 0.984709369 1.006051822
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3_4-dihydro-1(2H)-naphthalenone 0.009298362 0.009158038 0.008218343 0.012377916 0.008595059 0.007272012 0.013977206 0.009423622 0.013419294 0.006987939 0.009020411 0.012185027
acetyltaurine 0.170900315 0.225491536 0.198052732 0.219286239 0.292263625 0.188905698 0.194642759 0.255959324 0.225941889 0.282280683 0.480227207 0.266105429
"[Similar to: 6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 3-methylbutanoate; ?Mass: 122.1780 Da]" 0.056784561 0.066899459 0.044805303 0.076903615 0.05659177 0.053772863 0.079854034 0.055015421 0.066082984 0.046696237 0.056625079 0.050963784
Naphthalen-2-amine 0.027201026 0.017470565 0.023814517 0.014941097 0.02013231 0.015370323 0.023385025 0.027233941 0.025634521 0.01422014 0.026287034 0.026362409
6-Methylindole 0.040082996 0.025980651 0.034517856 0.020567442 0.025802516 0.024138483 0.033274674 0.036397482 0.036121889 0.018808472 0.033825383 0.032916682
4-Indolecarbaldehyde 0.068393113 0.044228574 0.058747469 0.033693641 0.045834147 0.043185651 0.058797593 0.066302098 0.069520004 0.03718113 0.065154895 0.063573548
"2,3-Dimethylquinoxaline" 0.138057378 0.09463843 0.133171999 0.073143024 0.100140162 0.095434926 0.126084532 0.141326216 0.15012646 0.074476924 0.140463681 0.126727792
D-(+)-Tryptophan 4.189613296 2.679004634 3.657019665 2.158416207 2.761018407 2.558156575 3.54270705 3.943699032 3.946100477 2.063080697 3.691171585 3.595183857
Tauropine 0.127272457 0.165202308 0.161490025 0.086309224 0.129106559 0.144778574 0.178338897 0.208695271 0.212358338 0.11504791 0.158597566 0.17828679
4-Amino-5-hydroxymethyl-2-methylpyrimidine 0.249626295 0.14679439 0.192771652 0.266511205 0.208725999 0.188854009 0.270448527 0.16943101 0.225551136 0.214491506 0.242138269 0.206613737
2-Hydroxy-N-(2-hydroxyethyl)propionamide 0.027500139 0.031395705 0.031806367 0.028615993 0.053139758 0.033343511 0.043071043 0.039210408 0.051870381 0.045588846 0.080651358 0.056161484
[Similar to: DL-Dipalmitoylphosphatidylcholine; ?Mass: 133.9827 Da] 0.006723353 0.006566722 0.008613555 0.00967104 0.01084581 0.005579428 0.008686638 0.007048601 0.009248216 0.00716406 0.007281197 0.006991689
[Similar to: DL-Dipalmitoylphosphatidylcholine; ?Mass: 131.9854 Da] 0.023408013 0.024865742 0.019592017 0.026379904 0.025417614 0.02144836 0.015020095 0.008346528 0.024516311 0.021460384 0.026415218 0.023548112
S-OXY CYSTEINE 0.00083383 0.011277953 0.030959726 0.007394184 0.006915401 0.011931609 0.052237746 0.063713223 0.06215734 0.00334077 0.006934365 0.004281676
"[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ?Mass: -57.7704 Da]" 0.107792801 0.106135497 0.122668961 0.13552353 0.113385793 0.097240017 0.198614204 0.141559741 0.144331633 0.11217763 0.141598838 0.107062944
DL-Tryptophan 0.105337666 0.048160276 0.069211991 0.039503547 0.041611658 0.04551692 0.055912544 0.061541698 0.048279883 0.027630653 0.065855228 0.075584125
"ethyl 2-amino-8H-indeno[2,1-b]thiophene-3-carboxylate" 0.050229988 0.016508308 0.037167496 0.022204976 0.01380546 0.020204714 0.035772947 0.040620871 0.015880408 0.008561738 0.01321729 0.020779114
trans-3-Indoleacrylic acid 5.979959333 5.056118079 6.694254463 3.616979256 4.853778218 4.00680509 6.770096041 7.790706565 8.781842122 4.477113541 7.82915464 6.439590909
Dezaguanine 0.020118229 0.009664906 0.024355 0.00558093 0.00599663 0.007072853 0.025097155 0.027655897 0.0252953 0.004411109 0.004107493 0.006899045
Trigonelline 1.542257363 1.599389375 1.82551239 2.367592593 6.124861137 2.836780075 3.014916148 2.543874089 4.171952038 3.096033169 13.22911281 4.416992745
Alphaprodine 0.036028562 0.016977873 0.026254005 0.00782984 0.014310359 0.012719843 0.056504545 0.016071659 0.035691862 0.009099965 0.030318435 0.019596148
DL-Phenylalanine-6C13 25 25 25 25 25 25 25 25 25 25 25 25
Benzene 0.004997857 0.003799903 0.004941965 0.005263191 0.005900751 0.00652963 0.005132522 0.00589547 0.005127974 0.003778434 0.003721357 0.004680216
3-Methylhistamine 9.236813227 9.356024284 9.368687115 9.427764168 9.436212336 9.450082715 9.285896271 9.328050263 9.361013952 9.40889831 9.361981329 9.364738308
1-phenylpropane-1_2-dione 1.788584648 2.37936269 3.046009309 1.457130787 2.090693096 1.447223296 3.230442774 3.858178467 4.84979293 2.416317023 4.141898451 2.841598044
EGTA 0.01299925 0.005460744 0.008267329 0.006879479 0.011091905 0.011356755 0.004638333 0.007012075 0.007633997 0.007983614 0.005768192 0.00670304
Butyryl-L-carnitine 0.755688586 1.177056723 1.029005404 0.579972539 0.908220891 0.77230816 1.18453121 1.441862923 1.796975903 1.004795353 1.796014791 1.15890039
1-Methylhistidine 0.03045862 0.056623451 0.04717873 0.041927018 0.069530994 0.049103907 0.064128058 0.046143226 0.078219707 0.079913513 0.122373742 0.092331462
Cytarabine 0.623274814 0.700937153 0.837030202 0.607778356 0.864764588 0.626093441 1.058893089 1.170724252 1.130186318 0.92387625 1.366312676 1.086063102
4-Guanidinobutanamide 0.029339888 0.019557312 0.037322098 0.017823636 0.01560615 0.014971416 0.039669483 0.070003305 0.056961742 0.014954983 0.017635558 0.024928541
E-64 0.002474537 0.00231162 0.003977995 1.344153127 0.00370161 0.001799542 0.005864275 0.007392689 0.006101708 0.008461785 0.004923681 0.003031508
"2-Methyl-4,5-dihydro-3-furanthiol" 0.067515913 0.09561451 0.099219722 0.109630143 0.108966175 0.087782881 0.107008427 0.116851865 0.127289021 0.093646249 0.194557078 0.144604413
1-(2-pyridin-2-yldiazenyl)-2-naphthol 0.067515913 0.09561451 0.099219722 0.109630143 0.108966175 0.087782881 0.107008427 0.116851865 0.127289021 0.093646249 0.194557078 0.144604413
N3-(2-morpholinophenyl)-2-oxo-2H-chromene-3-carboxamide 0.004217829 0.007466019 0.005600013 0.006386823 0.005581319 0.005897829 0.008022255 0.004329703 0.008230087 0.007708992 0.010948432 0.006791852
"[Similar to: (4S,6S)-1-Allyl-6-isobutyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxamide; ?Mass: -294.1732 Da]" 0.065331864 0.059983163 0.082026479 0.042106664 0.044377629 0.045707118 0.098567542 0.09484199 0.105025206 0.045942997 0.060853976 0.057852303
"2-Ethyl-4,5-dimethylthiazole" 0.065331864 0.059983163 0.082026479 0.042106664 0.044377629 0.045707118 0.098567542 0.09484199 0.105025206 0.045942997 0.060853976 0.057852303
6-Acetamido-3-aminohexanoate 0.005823492 0.005701553 0.007031763 0.00523928 0.006618989 0.009276788 0.008872938 0.008239241 0.014378722 0.009593608 0.010436074 0.013015047
Propofol 0.002788115 0.000397781 0.003190127 0.002892782 0.000346504 0.003106671 0.004513141 0.002239892 0.004244051 0.004024688 0.005981587 0.004317359
UF7990000 0.001316264 0.001196276 0.001291825 0.001086735 0.001209049 0.000668536 0.002712768 0.002406705 0.001946239 0.000937561 0.001896149 0.001362785
"2,4-DIMETHYL-5-VINYLTHIAZOLE" 0.008850543 0.007192802 0.007206488 0.008353422 0.011999479 0.010299742 0.008502089 0.004486722 0.00838245 0.006158892 0.015045393 0.010994572
Ammeline 0.008134707 0.005614434 0.006622288 0.005700043 0.007969017 0.010316257 0.006920499 0.007447366 0.007296376 0.007095472 0.007853123 0.009655057
S-(2-Methylbutanoyl)-dihydrolipoamide 0.0019589 0.00106776 0.002906095 0.025912662 0.033245874 0.025798463 0.028916883 0.020072023 0.001197657 0.022717265 0.050851111 0.035281311
Edrophonium 0.00142672 0.00139185 0.001877146 0.000666376 0.001106539 0.000880622 0.002217593 0.002480294 0.00085881 0.000740345 0.001797441 0.001376412
Acetyl-?-methylcholine 5.294091013 5.632670598 6.007184143 3.766156364 5.461729398 3.690775979 8.142380245 6.939102976 8.2981948 5.223341615 7.362550591 5.283917947
Cotinine 0.01875047 0.019863985 0.022550007 0.01124958 0.016648252 0.012441489 0.025965215 0.030063875 0.028517075 0.010456453 0.023901823 0.014927743
3-Dehydrocarnitine 0.007625935 0.005875936 0.005134562 0.005741592 0.006503486 0.006428293 0.007973519 0.005493115 0.006252635 0.006185496 0.006762335 0.007163228
Geranylpyrophosphate 0.006674401 0.00563661 0.006834817 0.005407948 0.00638284 0.004404733 0.00978618 0.011857694 0.009242462 0.00490752 0.010529525 0.006345753
"7,8-dihydro-8-oxoguanine" 0.046103422 0.03472477 0.072417912 0.038893586 0.05062719 0.034925159 0.052350196 0.068360612 0.091902773 0.031674787 0.045168696 0.036930553
formyl-isoglutamine 0.105961739 0.121962506 0.096533183 0.126658145 0.130177346 0.077797372 0.117557651 0.174784128 0.11770466 0.131619555 0.178349614 0.093759317
Cladinose 0.002261167 0.001528912 0.002126292 0.008645481 0.001914724 0.000552673 0.000616647 0.000576491 0.000654925 0.000387103 0.000708409 0.001519879
Maleimide 0.011480265 0.013292925 0.022371708 0.009940909 0.01824726 0.011711464 0.023777962 0.032197051 0.038868978 0.019002483 0.022990757 0.023680441
Methohexital 0.003089886 0.005124191 0.006214058 0.00214591 0.003749064 0.003766893 0.003483189 0.004854017 0.007295384 0.004923337 0.008174613 0.006603063
N5-Ethyl-L-glutamine 0.021293195 0.029494101 0.03256001 0.022148027 0.028990564 0.025307492 0.051661399 0.042626505 0.077483075 0.03847378 0.076527402 0.061727572
Guanosine 3.256835949 3.209369782 3.488744718 2.869478219 3.624711737 2.861716414 3.927307287 3.81821022 4.074806101 3.476788366 4.389598776 3.962884368
S-Methyl-L-Cysteine-S-oxide 0.003548759 0.003283134 0.003661826 0.002181732 0.003595334 0.002866327 0.0041666 0.004860219 0.003679347 0.003391761 0.004279779 0.004332555
ethyl 4-amino-2-[(3-nitro-2-pyridyl)thio]pyrimidine-5-carboxylate 0.299957432 0.25740018 0.207078206 0.205895567 0.227551306 0.256818431 0.18036814 0.161050791 0.168889506 0.179962826 0.188961459 0.231163354
L-Indospicine 0.034930535 0.043747761 0.038363757 0.033237729 0.06244199 0.049896671 0.061592792 0.061381926 0.078485851 0.055772414 0.122038067 0.08109565
L-Hypoglycin 0.017151977 0.027761965 0.008881837 0.015487664 0.051229369 0.010390522 0.062944643 0.075392607 0.041575224 0.008300292 0.045492959 0.013619747
"2-Amino-3-methyl-3H-imidazo[4,5-f]quinoline" 0.002729604 0.004871284 0.00433434 0.009820789 0.006835216 0.004889017 0.004740964 0.00424897 0.006416684 0.009500581 0.010479384 0.008586687
Ectoine 0.051058644 0.069563625 0.070553363 0.056282312 0.086869111 0.053398408 0.103821478 0.090702592 0.14587421 0.092803438 0.180418847 0.103771783
Neuraminicacid 0.014267292 0.017884922 0.015219491 0.014633627 0.01688397 0.017316907 0.020737797 0.021626824 0.02364824 0.015652983 0.031185823 0.024322011
Deoxycytidine 0.232267597 0.368470822 0.418907746 0.286830847 0.482720501 0.293442162 0.415441262 0.450958982 0.661059922 0.545824512 0.760582689 0.622080838
2'-N-Acetylparomamine 0.001873125 0.003304461 0.003400792 0.000886075 0.001397164 0.000751491 0.006478092 0.007565509 0.007043639 0.003204551 0.003951795 0.002176889
Proclavaminicacid 0.010797231 0.017314567 0.014151623 0.045230505 0.011078291 0.009685498 0.011979993 0.020438417 0.030510272 0.013101813 0.026985937 0.036404929
1-phenylethan-1-one hydrazone 0.04268008 0.037647304 0.06494267 0.05102373 0.055027813 0.041942614 0.066664703 0.056115238 0.083811323 0.053764615 0.08373259 0.058863258
Zearalenone 0.001426678 0.001853699 0.001180689 0.000410095 0.000773963 0.001160959 0.001034324 0.001564969 0.001484422 0.000730064 0.000972637 0.000879875
N5-(L-1-Carboxyethyl)-L-ornithine 0.005328741 0.009855908 0.011025522 0.005928123 0.009259755 0.006052515 0.012931128 0.011743639 0.026151438 0.013673833 0.021611864 0.019894576
"3-[6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol" 0.017163984 0.017083285 0.009329589 0.00574112 0.008839133 0.007494386 0.023059028 0.018515002 0.019294867 0.014480162 0.012188818 0.010328634
Threonylserine 0.001868649 0.002331099 0.002141341 0.005567864 0.001965145 0.005788494 0.007099895 0.002291483 0.006960564 0.002967643 0.007085203 0.005881975
"2,4,6-triaminotoluene" 2.996494656 3.902585177 5.135499229 3.855727805 4.38197003 3.245457113 5.65083773 4.642446791 6.614816009 4.474924043 7.06937556 4.143221875
2_5-Dioxopiperazine 2.01987343 2.486925698 3.338361901 2.693758904 3.081775494 2.23729107 3.254832049 3.442805173 3.151880179 3.383171626 3.107617228 3.572049347
lys-thr 0.002884865 0.004607175 0.003592771 0.00062799 0.003286847 0.002741546 0.002970424 0.004774967 0.006253865 0.003481202 0.007134552 0.009904386
"4-phenyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one" 0.006763909 0.007153091 0.004604451 0.003706576 0.004544726 0.006086314 0.004781187 0.004946482 0.004770238 0.004404681 0.00466728 0.005632006
D-Ala-D-Ala 0.087360104 0.11434814 0.108919 0.075678038 0.135791439 0.109217464 0.149057522 0.153382422 0.201938508 0.131701357 0.273515961 0.163823708
Leucinamide 0.012751595 0.009527267 0.01610902 0.013571095 0.014469252 0.011124978 0.018488724 0.01565604 0.0230313 0.013721676 0.022640968 0.01604206
WS1228A 0.001348007 0.001168877 0.001682434 0.002797651 0.003376643 0.002304754 0.002048695 0.00107246 0.008803664 0.003180617 0.004831736 0.002998319
"N,N-Dihydroxy-L-valine" 0.049397664 0.01764169 0.03741895 0.049467868 0.059212522 0.046341368 0.039979924 0.052210809 0.034323313 0.024711015 0.039308072 0.037368892
4-Imidazolone-5-propanoate 0.000889449 0.001251728 0.001115441 0.001014696 0.001452579 0.000969831 0.002036894 0.001411733 0.001232264 0.001676107 0.001957067 0.001320621
4-Oxo-4-(1H-purin-6-ylamino)butanoic acid 0.176048021 0.060315011 0.173350343 0.207700006 0.223942084 0.166149313 0.193503629 0.267398315 0.187057208 0.096675481 0.174846034 0.163240079
Neopterin 0.641147136 0.228735058 0.516340335 0.599750882 0.641356104 0.554660664 0.575157169 0.705639199 0.556559846 0.318101681 0.50185455 0.538281805
"4-[4-(Trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-c]pyridine" 0.024636217 0.008620759 0.015913827 0.019485333 0.025035087 0.025715613 0.016433662 0.022895112 0.018798206 0.013306882 0.020121881 0.022425735
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 0.001605807 0.000545721 0.085397996 0.000597935 0.000638248 0.000508795 0.000702791 0.000642785 0.000666385 0.000662022 0.000777924 0.000648358
S-Acetylthioethanolamine 0.021698798 0.011336354 0.016415749 0.005482606 0.005118874 0.004061891 0.01058476 0.012061554 0.01646996 0.002344851 0.005660326 0.003284756
"2-Hydroxyamino-3-methyl-3H-imidazo[4,5-f]quinoline" 0.004319775 0.005014942 0.004386124 0.005355072 0.004604535 0.00356333 0.004566578 0.003979777 0.004674286 0.007044186 0.007598665 0.004210342
Norepinephrine(Noradrenaline) 0.001114021 0.014922486 0.001122902 0.019420352 0.00166552 0.001134602 0.0726161 0.002629759 0.001830046 0.001196692 0.002325068 0.001118074
tetridamine 0.000816813 0.000679993 0.001254535 0.000443956 0.001138548 0.000959196 0.000812501 0.000906429 0.000955051 0.000777213 0.001377882 0.001177326
Albendazole 0.0458849 0.035064786 0.050167826 0.050017986 0.045243797 0.040313333 0.048397292 0.038931289 0.051096165 0.046724216 0.071812763 0.042649447
Ecgoninemethylester 0.000936127 0.001528169 0.002348116 0.00081599 0.000840285 0.000834492 0.003002449 0.003756067 0.004513827 0.000755421 0.000496453 0.000994883
UV9702000 0.002323394 0.002199247 0.002571334 0.001792885 0.00394304 0.003328305 0.003147326 0.000584016 0.002947985 0.002760965 0.004650747 0.004406381
D-glycero-D-manno-Heptose1-phosphate 0.005037419 0.00475939 0.004850457 0.00400713 0.004594819 0.003636623 0.00469134 0.004729663 0.005238585 0.004528093 0.005644023 0.005021975
Milrinone 0.02665038 0.031107145 0.076340407 0.019294613 0.024511656 0.008420031 0.040838153 0.074372386 0.051566128 0.022176533 0.032341241 0.022712025
4-Undecylbenzenesulfonic acid 0.023666478 0.012144181 0.018428991 0.018163086 0.017425245 0.021637365 0.00789537 0.015217898 0.011772883 0.018428452 0.017854996 0.012084479
Apocynin 0.018230532 0.009436329 0.023545933 0.007876528 0.009108775 0.00680517 0.014280508 0.017979895 0.023813232 0.007411881 0.008471984 0.007247825
Acetylcadaverine 2.978879927 2.915175441 3.228123208 1.168264324 1.649742995 2.652915244 2.685345148 2.931910171 3.368623331 1.628211796 2.560295186 2.804916752
Val-Met 0.00659148 0.011719407 0.009585898 0.003438785 0.008115585 0.007672706 0.002374944 0.013474915 0.016895577 0.011752554 0.012354611 0.018386815
Imidazole-4-acetaldehyde 0.613330379 0.458214256 0.573249331 0.302021217 0.565453625 0.558661303 0.388135282 0.432960956 0.60168336 0.508400855 0.348882772 0.33035297
2-(Phenylsulfonyl)aniline 0.004363625 0.003832849 0.012712142 0.002256457 0.002852603 0.000886828 0.00889448 0.0103918 0.008988104 0.001957312 0.004457569 0.00253136
Alanyltryptophan 0.004871985 0.009134904 0.00980522 0.001144152 0.004471749 0.004525052 0.001924364 0.007954954 0.012589384 0.007359045 0.011062415 0.013430676
N-Methylpyrrolidone 0.152408166 0.170388276 0.174848233 0.088648602 0.111336843 0.118049342 0.147260503 0.19759201 0.170007375 0.115651518 0.130343979 0.111103629
1_2-Diaminobenzene 0.144017535 0.158698298 0.202995057 0.139158604 0.127777732 0.120285246 0.179266403 0.173930934 0.204865792 0.145984634 0.170231325 0.128330591
Isoleucine - 6C13 25 25 25 25 25 25 25 25 25 25 25 25
butanethiol 0.003230061 0.001793449 0.003518116 0.002526499 0.003285985 0.002769006 0.003061443 0.002068679 0.001774015 0.003122093 0.003391497 0.002858186
Taurine 5.503778052 6.10771255 6.224778936 4.12655202 5.631079188 5.30772116 5.041810012 5.592583791 5.761454022 5.501568013 6.289406806 5.811743801
Onapristone 0.045585069 0.039194773 0.036416689 0.037319443 0.039098836 0.048174107 0.033000124 0.031258567 0.030506443 0.039665703 0.034658481 0.038426691
1_4-Diaminobutane;Putrescine 0.004022909 0.005100997 0.005195685 0.00352479 0.003795757 0.003596305 0.005355881 0.004367885 0.005292244 0.004685261 0.005290811 0.00499201
Butenylcarnitine 0.197404983 0.240858149 0.243317088 0.159075268 0.223175087 0.251903556 0.205863736 0.260037606 0.244257867 0.285822084 0.285266415 0.330366484
Primidolol 0.010686503 0.067701605 0.136402008 0.111149267 0.032104824 0.013123987 0.028231824 0.036854581 0.094524617 0.015047304 0.084307313 0.037707212
Hypoxanthine 16.9101696 21.34369238 23.63393988 13.09337681 18.46887619 14.59139443 20.10227873 22.07233681 22.67534813 18.75283267 18.76844854 17.90100092
Cholinesulfate 0.031144605 0.017682914 0.028052273 0.049383476 0.047408308 0.02325752 0.048168128 0.019265355 0.028981872 0.070861486 0.049897157 0.030901845
Leu-Pro(Leucyl-Proline) 0.019666603 0.025164943 0.025720567 0.0064002 0.007477547 0.015509421 0.009443107 0.033160976 0.040749276 0.020773279 0.017748333 0.043220751
"3-Hydroxy-2,4,5-pyridinetrimethanol" 0.028609538 0.035807716 0.026251449 0.0117068 0.017081545 0.017388975 0.043398855 0.041466613 0.026872908 0.019925987 0.031477925 0.021950794
Ecgonine 0.065578319 0.055758005 0.060195451 0.018968454 0.035958681 0.044891451 0.066328471 0.074519001 0.068851159 0.024777731 0.043509438 0.045002181
N-Acetyl-D-galactosamine 0.161955535 0.164171166 0.136504095 0.080417269 0.12137416 0.113840848 0.195114435 0.181703477 0.123862877 0.106102268 0.147760846 0.119168947
N1-Acetyl-5-methoxykynuramine 0.01128792 0.019250184 0.017860631 0.007812565 0.003387393 0.011675957 0.004205713 0.018815475 0.027223555 0.01013733 0.017080948 0.025700019
Dambonitol 0.012146444 0.014597934 0.018569252 0.760640176 0.013298043 0.013836989 0.013614261 0.012179425 0.011991237 0.012205049 0.008808441 0.009368329
Hydroxyhexanoycarnitine 0.027535514 0.044167736 0.043460701 0.027441882 0.045933244 0.036847103 0.033222301 0.045023803 0.055347594 0.056341435 0.057800451 0.051606924
Acetylcholine 6.18426733 8.771935598 7.921200378 3.937103849 5.590021466 5.286542796 7.497327997 9.018027816 9.541319454 7.05925538 7.845521555 6.088527303
3-Hydroxy-4-methylanthranilate 0.005231965 0.005303657 0.0054634 0.00505476 0.0045232 0.005888286 0.006006783 0.004495207 0.005512756 0.004121174 0.006109775 0.005172418
Thiamine 27.37444657 19.57935397 23.25204886 27.02263435 29.32334577 28.38238606 17.41906836 14.2779996 17.45608467 21.72951902 31.42664971 27.01926979
Propionylcarnitine 0.432933329 0.548017806 0.522946222 0.265334606 0.366587372 0.366038707 0.448148081 0.582200776 0.556967433 0.457344107 0.475009401 0.399942485
"2,7,9-Trimethyl-4H-pyrido[3',2':4,5]thieno[3,2-d][1,3]oxazin-4-one" 0.004541758 0.00333134 0.004335318 0.176101074 0.002228286 0.001879776 0.003403403 0.004576172 0.002664767 0.002793161 0.003673378 0.00462245
L-(-)-Methionine 0.054293881 0.070482684 0.06850232 0.040059299 0.050974296 0.042632457 0.040426705 0.067092365 0.079806599 0.057552619 0.077191557 0.058377384
Lisofylline 0.016770347 0.015932335 0.019277935 0.018944795 0.02023086 0.02060417 0.011746336 0.016592999 0.024894597 0.0193986 0.025085376 0.021351594
2_6-Diaminoheptanedioicacid 0.20344303 0.271163379 0.200254609 0.164574064 0.13726699 0.134456793 0.195078015 0.196568324 0.207908053 0.132120162 0.148542135 0.185050497
2-Aminophenol 0.002689303 0.002102036 0.002742982 0.001895259 0.002293107 0.001767675 0.001895023 0.001996122 0.002353096 0.002304481 0.002690426 0.002275488
(+)-Retronecine 0.030951769 0.019665895 0.024004598 0.036712624 0.045251058 0.043796055 0.020820414 0.015641667 0.020130029 0.027945315 0.054736529 0.040433852
6-Oxo-pipecolinic acid 0.049976334 0.050149746 0.043211878 0.030054479 0.048336266 0.047100844 0.042668492 0.045657527 0.038192128 0.049870759 0.051305603 0.046233632
?-Lapachone 0.019370815 0.019917597 0.021137867 0.014194996 0.018441422 0.018288196 0.016722793 0.018540231 0.018812448 0.019491679 0.019368968 0.018962314
D-Pipecolicacid 14.86336798 18.46684393 19.01917091 10.66483183 15.39838323 12.36853939 18.8477053 20.40402214 21.14331941 19.26775912 23.75016118 17.24786248
(3R)-beta-Leucine 1.885841634 2.796808465 2.726882784 1.114232276 1.703925345 1.400739903 2.255252625 3.216109829 4.44517376 1.816587499 2.528359406 1.816567271
Selsun 0.020632513 0.023154388 0.016060846 0.014262665 0.015856343 0.018608459 0.009546046 0.010797115 0.012621727 0.014926571 0.011635844 0.014571701
Prolinamide 0.022187364 0.022360536 0.039669837 0.032644362 0.038163154 0.029031913 0.019321693 0.029451153 0.029439067 0.030965757 0.045232546 0.027160172
Pirimicarb 0.000486566 0.000454223 0.000748417 0.000230425 0.000710184 0.000407619 0.00260955 0.0011395 0.00254675 0.000597814 0.00213043 0.000407215
Allyl Cyanide 0.029513003 0.027119069 0.048315934 0.022230193 0.022896719 0.017961974 0.03638973 0.036472745 0.044829893 0.023234069 0.027235161 0.0181145
Benzamidine 0.995967097 0.912650453 1.652096346 0.767021464 0.782373143 0.608611374 1.240789038 1.273571424 1.516682419 0.800950318 0.957521 0.615657055
Hexanoylglycine 0.001574033 0.005305092 0.009380707 0.004980263 0.0033706 0.005683316 0.011473026 0.013187234 0.011831647 0.002942904 0.003424564 0.003113487
2-Aminoacetophenone;O-Acetylaniline 0.004367057 0.000321322 0.006085287 0.004689701 0.00599437 0.004490819 0.004416599 0.005134245 0.005754197 0.006183348 0.008045904 0.005715268
3-Butyn-1-al 0.000590383 0.001096438 0.000337224 0.000718408 0.000256535 0.000818081 0.000538166 0.000948796 0.000592943 0.000904053 0.000875897 0.000838412
2-coumarate 0.019417255 0.024944944 0.026864593 0.024829915 0.029561466 0.022888886 0.020429274 0.026520827 0.029589374 0.030673348 0.041957919 0.028913713
L-Tyrosine 0.019417255 0.024944944 0.026864593 0.024829915 0.029561466 0.022888886 0.020429274 0.026520827 0.029589374 0.030673348 0.041957919 0.028913713
(S)-2-Acetolactate 0.008774165 0.012071188 0.010099924 0.009215768 0.009011628 0.008753918 0.007434867 0.012375797 0.009566445 0.008436465 0.011282025 0.010749783
procainamide 0.006601045 0.011931277 0.010119809 0.007019384 0.011891388 0.00835509 0.008641054 0.00810743 0.009793233 0.010505185 0.015128409 0.011844324
Dihydrothymine 0.379027673 0.502780059 0.495718973 0.390568928 0.469403091 0.384304162 0.352255782 0.433565063 0.433559902 0.48868809 0.515708858 0.461996942
N-NITROSOMETHYLVINYLAMINE 0.005279946 0.003757618 0.006717235 0.005904651 0.003810324 0.003675778 0.004638732 0.00363777 0.005633254 0.004760768 0.003882753 0.003758342
3-Aminopropane-1-sulfonic acid 0.003324117 0.004801622 0.002657106 0.002330192 0.004700609 0.002766148 0.001995792 0.004967842 0.004220852 0.00447923 0.006611799 0.004102785
Ala-Tyr(Alanyltyrosine) 0.00110219 0.001434968 0.001363943 0.000222337 0.000683824 0.000740269 0.000506679 0.001313385 0.001984061 0.000920761 0.001493748 0.001691842
1-Amino-1-deoxy-scyllo-inositol 0.015753077 0.024380145 0.027840321 0.350900634 0.026424971 0.024403213 0.016819937 0.020784343 0.019096318 0.024012562 0.022296028 0.013832917
Iminoerythrose4-phosphate 0.000756071 0.001257808 0.002056326 0.001055277 0.001862306 0.001276797 0.001441213 0.001865299 0.002143559 0.002148104 0.002332751 0.002197145
AS3325000 0.034938106 0.048600299 0.045823554 0.032702327 0.053877343 0.033212253 0.041720657 0.046763879 0.060050373 0.003007031 0.087456327 0.04360483
2-Hydroxy2-methylbutyricacid 0.00038854 0.000392695 0.000385743 0.014693418 0.000464874 0.000634506 0.000388057 0.000281111 0.000308465 0.000436396 0.00040247 0.000279718
Atagabalin 0.000299009 0.00024321 0.000403494 0.000348814 0.000265653 0.000217739 0.000296541 0.000305414 0.000344943 0.000385467 0.000437189 0.000273393
2'-Deoxycytosine 0.001165369 0.00378347 0.003473486 0.000855354 0.001249437 0.000526472 0.002978846 0.005183124 0.005324637 0.00115213 0.001801584 0.001266102
"(Z)-N-(6-Amino-2-{(Z)-[(2,3-dihydroxyphenyl)(hydroxy)methylene]amino}-1-hydroxyhexylidene)serine" 0.000115581 0.000990168 5.89145E-05 0.001203659 0.000121114 5.26866E-05 0.001936341 7.23281E-05 5.89408E-05 0.000121768 0.000163399 6.45221E-05
1_5-Anhydro-D-mannitol 0.001317265 0.00151288 0.001768321 0.064913278 0.001654689 0.001507901 0.001449326 0.001297438 0.001631777 0.00141673 0.001227761 0.000983874
Benzocaine 0.201292386 0.246005422 0.285900129 0.231049371 0.352031905 0.195284283 0.324110255 0.358415208 0.396903866 0.349717116 0.582363376 0.257371528
Difenoxurone 0.003226536 0.005792689 0.006635876 0.013518109 0.006021429 0.005083505 0.004526146 0.003986913 0.007010268 0.011472249 0.008980082 0.006347932
2-[4-(tert-butyl)-2-chlorophenoxy]-3-nitropyridine 0.034360828 0.022576099 0.035436384 0.026449916 0.021546689 0.032551309 0.025859461 0.021048215 0.028654374 0.02267253 0.029142077 0.031309733
[FAoxo_amino(6:0)]3-oxo-5S-amino-hexanoicacid 0.032482911 0.044039178 0.027591642 0.009975814 0.011543403 0.011504918 0.035518026 0.031987065 0.041995009 0.019221365 0.01702594 0.010333102
Biotinamide 0.007429233 0.007571514 0.010386478 0.006074584 0.011355342 0.004404926 0.008677227 0.008164438 0.011785285 0.009700228 0.011652354 0.005613856
4-Guanidinobutyric acid 0.101654352 0.09161336 0.072668252 0.086189857 0.155638989 0.113510034 0.078408071 0.086852547 0.081130247 0.106446702 0.194877983 0.122661748
N-Ribosylnicotinamide 0.908328172 1.185365247 1.011380909 0.881530832 0.90441986 0.928902042 0.755103936 1.208520907 0.933392865 0.856780929 1.096937835 1.081892317
Cyclohex-2-enone 0.03132009 0.020372864 0.025023649 0.037094172 0.045827573 0.044248013 0.021791162 0.016602342 0.021221998 0.003327253 0.055574564 0.041281092
N2-Acetyl-L-aminoadipate 0.064175793 0.072597839 0.086942043 0.058328491 0.060588639 0.05318011 0.075529056 0.09571763 0.098427347 0.059271893 0.098785755 0.081784096
1-Aminocyclopropane-1-carboxylate 0.506586359 0.55506808 0.604264517 0.480324269 0.575012279 0.516486686 0.520290263 0.533842995 0.580840775 0.607599083 0.639618037 0.574767444
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate 0.122927761 0.105788632 0.125471726 0.070117635 0.072911625 0.082163204 0.106656715 0.118850624 0.118551385 0.088509543 0.070697154 0.067625835
Queuine 0.041054516 0.038184498 0.066343343 0.130561416 0.113314994 0.067224713 0.035531648 0.028770219 0.059994063 0.101058465 0.085356347 0.082843921
D-2-Amino-hexano-6-lactam 0.09146005 0.113841853 0.145031441 0.080456293 0.095415819 0.080146339 0.106310918 0.130837221 0.146913976 0.095048898 0.128906252 0.090727142
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 0.010186094 0.016689638 0.016350124 0.007070011 0.02117166 0.01829846 0.012315918 0.015921785 0.015846949 0.020938312 0.024336523 0.018404486
Levetiracetam 0.063823066 0.09229417 0.077764111 0.056180828 0.07495842 0.074497179 0.06085974 0.069709726 0.076240314 0.070319081 0.089754905 0.082401856
(R)-3-Amino-2-methylpropanoate 2.64542794 3.049833248 2.998368274 3.248107577 3.422670471 3.303516982 2.15045787 2.473600109 2.793163614 3.410317255 3.782741387 3.732822501
EPK 0.044945678 0.042951986 0.032953417 0.023071792 0.027663602 0.031152895 0.026897218 0.070251669 0.053782839 0.038206549 0.06998535 0.069400034
1-Pyrroline-4-hydroxy-2-carboxylate 0.004347025 0.004095085 0.004827281 0.021973704 0.00616925 0.004716675 0.004030577 0.004545892 0.004946695 0.006034741 0.005556119 0.005984653
LU3453000 0.050623546 0.062472578 0.062545052 0.038125003 0.056530102 0.051846207 0.049290877 0.060906532 0.062845622 0.057599748 0.059717356 0.054199481
Choline 105.8229501 99.2427514 102.9098046 65.19970938 92.14471981 84.8789143 81.32939369 89.13272151 91.64759937 84.82741541 93.1019083 91.31156289
(S)-Carnitine 0.008866399 0.009520431 0.008760299 0.004905009 0.046740088 0.006464897 0.007674046 0.013229879 0.011570805 0.011407813 0.062170803 0.01279004
fagomine 0.01896012 0.023789725 0.018772839 0.024849688 0.019711208 0.024078985 0.021779448 0.020316927 0.012310433 0.019022115 0.0223475 0.026281381
Tris(hydroxymethyl)aminomethane 0.056464673 0.046995496 0.055673839 17.66556885 0.064128434 0.067112018 0.207771666 0.158638048 0.107092851 0.135628376 0.102441037 0.105678316
dinotefuran 0.006114227 0.004829223 0.00928251 0.003785146 0.004100015 0.004472722 0.005767598 0.006228864 0.009475467 0.006073089 0.00571835 0.005830844
O-propenoyl-D-carnitine 0.288171599 0.457888429 0.457824603 0.296287852 0.417849172 0.357147117 0.349687028 0.522968695 0.627067055 0.537516967 0.568274561 0.484092315
N-(6-Aminohexanoyl)-6-aminohexanoate 0.097116643 0.1624966 0.109245963 0.03741263 0.072581483 0.107356133 0.043739123 0.122364599 0.182750276 0.149070251 0.157894804 0.229600636
Guanine 33.52976047 23.52062527 34.74420041 19.17590474 28.43066429 24.15552765 23.46087915 31.78461674 24.60111013 21.33921148 25.85996237 24.28066151
Imipenem 0.000389714 0.010170075 0.000658551 0.002788671 0.001832169 0.001061567 0.001340156 0.00143146 0.000699958 0.000576905 0.000850029 0.001645989
L-Ergothioneine 0.007463518 0.012798195 0.016562642 0.006709421 0.004886913 0.002416879 0.010321483 0.019758467 0.015201692 0.006150305 0.006662294 0.002814804
N5-Hydroxy-L-ornithine 0.004366549 0.004386281 0.006198351 0.002007837 0.004360046 0.00357103 0.004241406 0.004546294 0.005808596 0.003891961 0.004995867 0.004437357
Carnosine(beta-alanyl-L-histidine) 0.013021535 0.01711543 0.019263961 0.00827735 0.013816376 0.008549455 0.015473337 0.017601298 0.019745436 0.014851246 0.01939066 0.01279676
Butobarbital 0.00559932 0.00737877 0.00709073 0.005103913 0.007686862 0.00465797 0.007838053 0.00858453 0.010305863 0.009643365 0.0117669 0.006887798
L-Tyrosinemethylester 0.00559932 0.00737877 0.00709073 0.005103913 0.007686862 0.00465797 0.007838053 0.00858453 0.010305863 0.009643365 0.0117669 0.006887798
2'_3'-CyclicCMP 0.00046556 0.000557732 0.000561507 0.00045312 0.000469398 0.000475133 0.000399646 0.000424329 0.000569898 0.000589591 0.00053581 0.000549111
beta-Aspartylleucine 0.003107124 0.003484465 0.001732071 0.001647687 0.000943731 0.003532304 0.000662054 0.003510257 0.004431266 0.003162353 0.002492217 0.004876539
leu-gln 0.002556212 0.004473919 0.002297476 0.00083091 0.001982054 0.002934688 0.000889898 0.003119675 0.005385173 0.004385806 0.004553027 0.006983149
Troxacitabine 0.000687919 0.000560389 0.000889656 0.000556978 0.001188813 0.000728545 0.0005811 0.000589953 0.000708059 0.001056947 0.001341678 0.000922631
"6,8-di(tert-butyl)-4-oxo-4H-chromene-2-carboxylic acid" 0.003612386 0.003152534 0.007689042 0.005500507 0.006805887 0.005719482 0.003843904 0.004674003 0.00411321 0.004232259 0.005309519 0.004858163
Guanadrel 0.000273771 0.00029951 0.000726205 0.000158756 0.000549637 0.000621438 0.000561296 0.000565876 0.000843739 0.000491987 0.0006892 0.000604317
2-[(5-chloro-3-pyridyl)oxy]-5-(1H-pyrrol-1-yl)pyridine 0.015310779 0.021256531 0.018380289 0.015346828 0.023459762 0.018906462 0.012252035 0.014171315 0.01659932 0.022161054 0.024837403 0.024684145
"2-phenyl-4H-furo[2,3-h]chromen-4-one" 0.027675054 0.036893811 0.039831634 0.016038537 0.033542366 0.030532467 0.032217654 0.038831238 0.040793045 0.037665241 0.038854636 0.038927358
NP-015145 0.035606096 0.06474736 0.068177633 0.038274192 0.064924093 0.044869877 0.04079156 0.051074997 0.073825989 0.079240123 0.09450421 0.082024234
Acetyl-L-carnitine 13.12252348 15.9480654 15.55447935 10.10061961 13.5070156 12.94935645 12.55162567 15.25944003 15.09043417 13.8665663 14.61907385 13.05984617
N2-(D-1-Carboxyethyl)-L-lysine 0.046693636 0.061791741 0.067249756 0.051792502 0.06852929 0.03887966 0.060662422 0.059365901 0.072759169 0.087342608 0.101968058 0.072003828
gamma-Glutamyl-gamma-aminobutyraldehyde 0.010136121 0.017232775 0.016627216 0.004899582 0.006551122 0.009227654 0.007502484 0.021212656 0.026400183 0.015157653 0.015240339 0.024927235
Ambrette musk 0.00042088 0.000620778 0.000985832 0.000179118 0.000463019 0.000349165 0.000403647 0.000713965 0.001104372 0.000794187 0.001162864 0.000954893
"5,6-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one" 0.013801841 0.022965681 0.029336955 0.010220846 0.018830093 0.01606156 0.018421624 0.027633072 0.029242045 0.019496828 0.021923814 0.021206825
tranexamic acid 0.022713003 0.03215695 0.030047272 0.019438242 0.044057936 0.026277545 0.028730462 0.034845338 0.046987279 0.037812694 0.083051142 0.030617878
5-Hydroxymethyldeoxycytidylate 9.32561E-05 0.000181967 0.000497538 0.000175969 0.000110105 9.79114E-05 0.000286814 0.000319921 0.000498466 0.000237175 0.000225564 0.000322644
2_2'-Iminodipropanoate 0.084810806 0.075899675 0.031342168 0.089818194 0.076793286 0.057922136 0.095571186 0.0959523 0.108461201 0.095162587 0.089679271 0.068481082
L-isoglutamine 0.027512513 0.032975914 0.043446689 0.031894628 0.040887915 0.029461772 0.029513666 0.033739633 0.000955388 0.044372793 0.048897399 0.031931674
S-Aminoethyl-L-cysteine 0.00485381 0.004475713 0.006508711 0.008394033 0.011243446 0.010728884 0.005203036 0.004344445 0.00559541 0.00907735 0.012245121 0.009613929
NP-020240 0.0168347 0.011775446 0.036502811 0.026344443 0.027179664 0.024331134 0.018589957 0.015598418 0.017773782 0.015829526 0.020115225 0.016045801
6-Deoxy-3-O-methyl-beta-D-galactopyranose 0.002242518 0.003210175 0.00414804 0.002690099 0.000445526 0.003685138 0.00035863 0.003698832 0.00538134 0.00496787 0.006321054 0.005393013
Chalcone 0.000673532 0.000891472 0.001164845 0.000757795 0.001022729 0.000883825 0.000919207 0.000976507 0.001123087 0.000704797 0.000893438 0.001226587
L-Kynurenine 0.005622545 0.007216049 0.007238909 0.007255635 0.01572477 0.007689969 0.007236126 0.00788289 0.010215304 0.016360066 0.024395816 0.012010773
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 0.005622545 0.007216049 0.007238909 0.007255635 0.01572477 0.007689969 0.007236126 0.00788289 0.010215304 0.016360066 0.024395816 0.012010773
ala-met 0.000153973 0.000154765 0.000171906 0.013467576 0.01462629 0.008365475 0.000170322 0.000146623 0.000341605 0.031436833 0.022272595 0.017493534
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 0.002276636 0.002419151 0.003442429 0.001549698 0.002258281 0.002093131 0.002640466 0.006104813 0.003026291 0.003533702 0.002663787 0.002100609
NP-021844 0.033105419 0.032849606 0.047606213 0.035795395 0.044978938 0.038489162 0.034477482 0.032603193 0.047366603 0.039046925 0.052522235 0.046000944
flavylium 0.003293145 0.003483147 0.001168295 0.000391366 0.001904522 0.000676958 0.002545234 0.002318842 0.001540187 0.00129526 0.001761197 0.001187932
Butabarbital 0.002068496 0.002601561 0.002878997 0.001071485 0.001460915 0.001778221 0.001635303 0.003434203 0.003741495 0.00243003 0.003962482 0.003171112
APM 0.000664661 0.000615319 0.002755737 0.00102984 0.000909746 0.000614922 0.003765325 0.003160467 0.00314061 0.003351765 0.003153753 0.000630179
Hypotaurine 0.016202129 0.017091305 0.020378118 0.011708355 0.017739858 0.016028401 0.017618646 0.021419438 0.02566354 0.022051681 0.024745038 0.022161345
D-Erythrose4-phosphate 0.015864911 0.022047039 0.022317033 0.015481151 0.021901696 0.018112524 0.027669006 0.010751331 0.02656834 0.017078017 0.02644236 0.02448021
Leucylasparagine 0.001821997 0.003157014 0.00197737 0.000718534 0.001278845 0.002363841 0.000783772 0.002899058 0.004643669 0.002747918 0.003371579 0.008069091
Glutarylcarnitine 0.033981055 0.042494447 0.033367692 0.03384938 0.058632087 0.07644422 0.039836638 0.129033346 0.033026761 0.057029418 0.076709454 0.090108077
"1,3-Dipropylxanthine" 0.008212853 0.004989069 0.016060865 0.006189753 0.011042365 0.004480613 0.063435088 0.02704331 0.047601384 0.014596048 0.043403945 0.006845362
1_4-Lactone 0.640633812 0.723047399 0.708097473 0.084840035 0.823771866 0.775910205 0.496073636 0.577977066 0.751432475 0.782982462 0.86271913 0.870283926
D-Proline 0.902889276 0.973445233 0.995123644 0.609548297 0.707772964 0.6077826 0.997382682 1.083821034 1.210833967 0.741028986 1.067770496 0.814510923
Asparaginyl-4-hydroxyproline 0.011825474 0.016894963 0.022561382 0.011739925 0.015113566 0.011241613 0.012056474 0.016611984 0.013011511 0.016883711 0.019175318 0.013061414
Creatine 62.69057915 72.20385013 66.51010989 53.35555057 61.58689182 61.46999954 55.12315422 60.89341208 62.81648247 62.13994095 64.49461272 62.33703427
Dethiobiotin 0.019478672 0.02189602 0.024339895 0.017181545 0.021005113 0.015259649 0.020520503 0.025302674 0.027200582 0.020585919 0.0214418 0.019787518
(2S)-2-Amino-8-hydroxyoctanoic acid 0.127192131 0.116376917 0.144425365 0.090249314 0.148286969 0.09288873 0.140881036 0.121780223 0.143907295 0.115762902 0.153715576 0.1141186
4-Fluoro-?-pyrrolidinobutiophenone 0.052248303 0.069635597 0.100688774 0.084428422 0.106497954 0.07791815 0.066029986 0.087791934 0.110462884 0.128733172 0.17202028 0.091396954
MFCD00025555 0.276602818 0.243250512 0.299091308 0.153886475 0.237820108 0.201561188 0.269289203 0.259409893 0.282835998 0.205558227 0.204148493 0.237462426
N-Methylhistamine 0.539221461 0.441942092 0.798290675 0.456727581 0.655339799 0.548448348 0.648331233 0.539451889 0.716699051 0.482600583 0.67570329 0.67708599
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-ene-5,9,12,13,14-pentol" 0.003835246 0.004614401 0.005008587 0.005546276 0.007578474 0.005533733 0.00308778 0.0031862 0.003906771 0.005021893 0.00602738 0.004352795
4-phenylsemicarbazide 0.24318878 0.236034018 0.267786046 0.223978973 0.276051125 0.328356089 0.16322611 0.170404504 0.303455609 0.267694352 0.28376645 0.001793443
4-Acetamido-2-amino-6-nitrotoluene 0.001682295 0.010209567 0.001830233 0.017025021 0.001862608 0.001995287 0.030664001 0.001288924 0.002103885 0.001725054 0.001751301 0.001896426
"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine" 1.538191468 1.339099255 1.132887534 1.078856352 1.152171654 1.578665123 0.792277041 0.781758014 0.880587414 0.942670143 0.845744195 1.182031283
"3-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-5-methylisoxazole" 0.207125572 0.148521393 0.308511085 0.243026965 0.164824071 0.189763673 0.23175951 0.230290628 0.159792141 0.089149874 0.097720379 0.086310382
Apigenin7-O-beta-D-glucoside 0.007384176 0.004473317 0.006171403 0.003212007 0.003911404 0.005638807 0.002655901 0.001821548 0.003190057 0.003115578 0.002694843 0.004308799
Pyrrole 0.105325409 0.12940913 0.168560385 0.102955798 0.135990296 0.105871776 0.099150235 0.096585402 0.124642092 0.131922604 0.099855053 0.117347078
Zalcitabine 18.70461412 20.914981 21.38623686 25.3460222 34.95625224 26.07939488 17.38136613 18.93575246 22.00198881 31.85963703 39.62335455 28.01063616
"(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one" 0.063098113 0.076108596 0.095895903 0.0594457 0.071501335 0.059597143 0.089110211 0.092711388 0.115327955 0.078368215 0.093582325 0.062438932
4-Methylene-L-glutamine 0.011472787 0.002717224 0.012146893 0.009521203 0.009831202 0.005604626 0.010511905 0.015337446 0.013766206 0.010019259 0.011379456 0.008041449
Methylimidazoleacetic acid 0.04609809 0.047354977 0.043181096 0.115442613 0.193446652 0.094179859 0.071768037 0.062105731 0.087169078 0.225786196 0.530997935 0.142533267
"4,8-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one" 0.474024011 0.289042248 0.89413892 0.634260506 0.672597655 0.602527636 0.465129964 0.414517826 0.374837084 0.358394283 0.462434238 0.352461739
Alizarin 0.005414888 0.00577339 0.006517725 0.004521607 0.006370223 0.005153276 0.005714838 0.005915297 0.006627793 0.006501936 0.007136183 0.005997447
Leucylproline 0.336590314 0.468382737 0.485337186 0.273160808 0.313370057 0.248681003 0.461213795 0.509584074 0.508085873 0.389214629 0.401437106 0.267176204
capuride 0.02014377 0.023713564 0.080214919 0.03292174 0.027241665 0.021506409 0.138953515 0.069135812 0.075978447 0.029221469 0.047490884 0.019928883
N-Acetyl-D-quinovosamine 0.018254815 0.025291949 0.025676495 0.008764029 0.015298488 0.013042805 0.013737551 0.036099656 0.044821615 0.032140388 0.036360055 0.042365857
4-Aminopyridine 0.055193476 0.061956869 0.065308012 0.066388275 0.086777032 0.081285232 0.047028259 0.053711614 0.068518406 0.087511399 0.098768128 0.082095288
Glycerophosphoglycerol 0.029789022 0.036592953 0.044334913 0.017648392 0.037663032 0.019367722 0.045933154 0.063006231 0.065283964 0.044881998 0.069598685 0.038380096
L-gamma-Glutamyl-L-valine 0.018254815 0.025291949 0.025676495 0.008764029 0.015298488 0.013042805 0.013737551 0.036099656 0.044821615 0.032140388 0.036360055 0.042365857
L(-)-Carnitine 14.69204376 18.31485183 18.86871066 10.51206675 15.16933589 12.16210125 18.70022628 20.22285734 20.94237173 19.00937503 23.44676355 16.98893391
gamma-Glutamyl-gamma-aminobutyraye 0.026700184 0.034241695 0.037128149 0.026167208 0.031847921 0.021016496 0.045718289 0.057103692 0.053608516 0.049867198 0.062382262 0.055118433
1-Vinyl-2-pyrrolidone 0.015489025 0.023581555 0.019464278 0.003653957 0.006347107 0.003855403 0.017824947 0.036286588 0.018524939 0.005283823 0.009189096 0.006033838
Arg-Trp 0.011758399 0.015959049 0.011171617 0.004121985 0.00648808 0.009002168 0.00525633 0.010310738 0.011594272 0.011764473 0.014702928 0.01298367
Imidazoleaceticacid 0.01038264 0.026486286 0.03131114 0.04683419 0.055405704 0.039218589 0.037999004 0.021114172 0.027071674 0.044139286 0.057235156 0.038763127
L-Threonine 0.905135049 1.078194123 1.284910642 1.140455191 1.098650295 0.738689475 1.205249943 1.384424795 1.484401145 1.293364915 1.608114317 1.025648542
Acetohydroxamic acid 0.090584813 0.102109746 0.127826391 2.760738601 0.096735779 0.081147295 0.095924218 0.09518031 0.122726591 0.107825967 0.145773251 0.100068392
Pirbuterol 0.172960488 0.217285856 0.244444332 0.125660082 0.161811107 0.151081185 0.237939316 0.32411798 0.270636129 0.222522705 0.212970636 0.169399189
Lysylvaline 0.005607625 0.009126495 0.012169044 0.00533083 0.006401825 0.004815596 0.006784314 0.009609767 0.013895177 0.007214827 0.011069638 0.00949043
Valylglutamine 0.036155876 0.049467707 0.039789462 0.020065227 0.020832234 0.031574635 0.016758416 0.052504061 0.067422773 0.042638943 0.051963352 0.075426728
"8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol" 0.442351656 0.342235912 0.483349428 0.129974214 0.111498264 0.141140643 0.448162012 0.555049522 0.491586394 0.145688734 0.122988251 0.164576133
"5-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-pentyl-4H-1,2,4-triazol-3-ol" 0.031932333 0.036022212 0.046166554 0.025778558 0.030175081 0.018678784 0.030784268 0.037049676 0.03558073 0.020047684 0.023613418 0.023630075
"(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate" 0.00259617 0.058085995 0.014981095 0.074863366 0.003963203 0.007450112 0.248079844 0.0094525 0.006164248 0.003926576 0.002986902 0.00705966
Difloxacin 0.001617509 0.001471839 0.003666774 0.002717958 0.001187149 0.000740505 0.001656919 0.002244046 0.002116175 0.001056298 0.001188247 0.000935594
L-gamma-Glutamyl-L-leucine 0.033522165 0.106865638 0.074515368 0.018920419 0.026055006 0.073169911 0.033713785 0.100046289 0.092151824 0.029223757 0.037783408 0.100906046
N-Acetyl-L-glutamate5-semialdehyde 0.056705296 0.06139282 0.066854333 0.055088451 0.022996511 0.032100924 0.038675591 0.065289144 0.042102823 0.024036397 0.024482038 0.025557568
N-Acetylornithine 0.196288749 0.475119274 0.404664313 0.122931284 0.152137854 0.11317681 0.342071061 0.756290454 0.50710624 0.179798931 0.232122751 0.148858262
NP-015114 0.172475937 0.233969014 0.237315051 0.124633318 0.204659627 0.157537076 0.200412556 0.252232805 0.249523962 0.182477816 0.234891524 0.17298162
hercynine 0.010265887 0.012461784 0.015467001 0.013354264 0.02171957 0.014339691 0.021117343 0.017450514 0.022456739 0.017079556 0.039238085 0.016681942
5-Nitro-o-toluidine 0.013608951 0.016171222 0.018136689 0.021127715 0.029401273 0.02157491 0.012762489 0.015241248 0.017315767 0.025806736 0.032563414 0.022746571
?-Lactose 0.113117626 0.126901929 0.204770249 0.06791189 0.089281963 0.052638243 0.126168128 0.172499698 0.168072769 0.066283904 0.09673677 0.08147948
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 0.047288563 0.079290376 0.066147643 0.056186035 0.076514572 0.052553786 0.036870787 0.041012494 0.107008975 0.071698318 0.148175994 0.063833767
"(2S)-1,1-Dimethyl-2-piperidiniumcarboxylate" 0.032794402 0.04988646 0.042036501 0.024223457 0.040253248 0.02849459 0.03463199 0.043096493 0.055133176 0.039276404 0.055943247 0.034132449
2-Aminoacrylate 0.01596618 0.01113996 0.007810555 0.007380242 0.00374593 0.014045301 0.010139436 0.009875776 0.01961936 0.010345156 0.014503348 0.011055151
D-Serine 0.151202233 0.158816978 0.185902073 0.119409949 0.138545982 0.102559508 0.189046416 0.198495867 0.204141059 0.171554743 0.211158217 0.149497792
S-Adenosylhomocysteine 0.116103261 0.147973322 0.118146068 0.098735262 0.113375742 0.106631189 0.104610108 0.120286451 0.12668024 0.148364375 0.139441054 0.126588122
DL-Serine-13C3 0.71339996 0.805112193 0.635702026 0.650838766 0.615614499 0.755282891 0.498963613 0.524901923 0.463113365 0.528450856 0.4772447 0.473747539
Methylazoxymethanol 0.773841183 2.284078813 1.733908286 0.358988526 2.158100802 2.164595258 4.189138947 2.397505521 2.429090148 2.06242571 2.51012348 2.70920686
BX9286000 0.038273683 0.069375051 0.065456488 0.041784082 0.058592268 0.037630818 0.060328847 0.065895654 0.077365568 0.066883893 0.079481346 0.056112097
ile-his 0.027640991 0.045936774 0.040203895 0.04178601 0.03260064 0.037668333 0.037392483 0.034982602 0.04174749 0.04461939 0.047400554 0.05566659
N1-(4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden)-2-chloroaniline 0.016522387 0.020625366 0.018338639 0.001677213 0.017095421 0.017633753 0.012393802 0.016239091 0.015304369 0.016957735 0.017179907 0.016778097
L-Homocitrulline 0.013701415 0.01663518 0.018524304 0.01094817 0.014174889 0.01336035 0.015267581 0.016745018 0.019496138 0.017392667 0.018088633 0.015136514
N-Acetyl-L-histidine 23.11312412 21.87733764 26.3743795 21.09114478 25.73254444 31.10287021 16.03988937 16.51572134 28.70421273 24.75700149 26.86400337 30.05303081
Pro-Pro 0.047625995 0.059666532 0.072521056 0.027379992 0.036567773 0.038631613 0.04660563 0.077044785 0.076169165 0.052854461 0.065851779 0.066994428
ser-gln 0.027059684 0.035514192 0.035113158 0.013855421 0.018089946 0.02522057 0.01597473 0.032260248 0.051003321 0.025920774 0.03567678 0.05008271
DL-Glutamine 13.48145168 16.40248225 15.83112588 10.78567542 12.65638492 12.78305546 12.47724844 15.0771946 15.60416614 12.2833985 14.16805886 12.4536715
ARG-PHE 0.008061927 0.016681675 0.014649043 0.012744163 0.008041447 0.013503904 0.004953313 0.01453538 0.022739331 0.012673419 0.020906726 0.025601354
"3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione" 0.071762604 0.090936965 0.088164444 0.041630204 0.093264595 0.055970493 0.084864477 0.090635171 0.106281573 0.068636658 0.142021262 0.068463591
phe-gln 0.003620969 0.004132228 0.00380611 0.002461164 0.004312759 0.002383741 0.004768209 0.005100134 0.004250391 0.003783807 0.005281964 0.002792568
β-D-Ribofuranosylcreatine 0.185606081 0.240246452 0.189282659 0.188144193 0.216785099 0.13925447 0.198588433 0.300602983 0.189733138 0.255665051 0.258350383 0.158887296
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 0.017022638 0.032885017 0.026713047 0.015415093 0.022560546 0.019180725 0.022040644 0.025360837 0.032343899 0.025025703 0.036621219 0.020793145
epsilon-(gamma-Glutamyl)-lysine 0.00443324 0.005599455 0.00565692 0.003588463 0.00460807 0.00390433 0.006975253 0.006523382 0.007909781 0.006531145 0.007266432 0.006010826
glu-asp 0.005468728 0.007685549 0.006621608 0.003976409 0.005468452 0.006650164 0.003744784 0.00732504 0.010109424 0.008385523 0.008713886 0.014289941
"2,6-Diamino-7-hydroxynonanedioic acid" 0.00443324 0.005599455 0.00565692 0.003588463 0.00460807 0.00390433 0.006975253 0.006523382 0.007909781 0.006531145 0.007266432 0.006010826
4-(trifluoromethyl)nicotinic acid 0.17048524 0.136063211 0.106978041 0.117774369 0.102670079 0.144054386 0.08067852 0.083976165 0.074010126 0.085949151 0.066641527 0.096738615
"(2S)-3-(4-Hydroxyphenyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name)" 0.002612261 0.002475842 0.004105175 0.002527643 0.003028273 0.003011405 0.002489766 0.003072934 0.004107512 0.003577734 0.003491997 0.002916477
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" 0.024035512 0.030870787 0.027104848 0.023542768 0.02882086 0.026756945 0.027620683 0.031764907 0.033754167 0.032369261 0.029780198 0.036734979
N-Acetyl-beta-D-glucosaminylamine 0.030609368 0.040374094 0.020275534 0.01471614 0.017681296 0.031180448 0.01127888 0.035963873 0.042548611 0.04500533 0.035737384 0.060665576
"1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-$l^{1}-selanyl-5-(methylaminomethyl)pyrimidin-4-one" 0.002984515 0.003976889 0.00296985 0.002992571 0.002448107 0.003748634 0.002503097 0.003740449 0.001360782 0.001997599 0.001828316 0.002276248
L-(+)-Citrulline 1.859138001 1.64174663 2.287087247 0.839156458 1.208299134 1.002030792 1.573071036 1.895489485 1.715758919 1.046287772 1.614258298 1.202291378
Asparagine 0.194139018 0.235645705 0.271777906 0.135365153 0.192728479 0.179931755 0.243601234 0.19644815 0.295081343 0.23743167 0.335581176 0.164985619
D-(+)-Pyroglutamic Acid 10.61164884 12.46900213 12.42010366 8.53451441 10.10443146 10.02029077 9.780344044 11.4201159 12.07419432 9.951084526 11.14383808 9.996899202
(2R_4S)-2_4-Diaminopentanoate 0.02513141 0.007462483 0.029460997 0.011465026 0.016210291 0.013530826 0.019233422 0.024075818 0.008518097 0.013709993 0.020494074 0.016476343
Lys-phe 0.012396787 0.024975379 0.020260155 0.008865403 0.01416439 0.012059067 0.017577997 0.0214714 0.03165128 0.038728329 0.031053452 0.029087517
L-MethionineS-oxide 0.149280847 0.18918783 0.222199448 0.244086625 0.138825079 0.129221398 1.206780455 0.187070044 0.178562262 0.119805538 0.175022701 0.137825405
Imetit 0.034812213 0.029758824 0.033965292 0.075108271 0.036569131 0.034490412 0.220752328 0.032646136 0.031710201 0.032763603 0.033823447 0.033971802
4-Guanidinobutanal 0.012921087 0.01299949 0.017358254 0.006543244 0.006660524 0.007486183 0.011627903 0.014299158 0.013569268 0.009394567 0.011924102 0.008807359
alpha-Glutamyl-4-hydroxyproline 0.001565396 0.001743593 0.00113411 0.016481806 0.00059171 0.001619753 0.000337103 0.001294832 0.000561325 0.00047345 0.001463825 0.001796295
1-Methylpyrrolinium 0.016426816 0.042883374 0.0661979 0.005577724 0.01198254 0.059463188 0.055260034 0.081947978 0.095474119 0.010421147 0.014072114 0.041716034
Gly-Pro(Glycylproline) 0.020543486 0.020112366 0.029800939 0.011996933 0.012875244 0.015649528 0.01466635 0.024620124 0.024365993 0.019017769 0.021698531 0.024670503
Loganin 0.003422013 0.002698631 0.003319242 0.001141237 0.001495663 0.001906565 0.002483602 0.003206216 0.001208787 0.001568465 0.001241405 0.001340384
sn-glycero-3-Phosphoethanolamine 0.262268262 0.308652288 0.296359485 0.221058792 0.324975054 0.230040328 0.29556221 0.304674901 0.27593949 0.328536806 0.298915146 0.272580622
gamma-L-Glutamyl-L-cysteinyl-beta-alanine 0.003228552 0.004056899 0.005273443 0.002690768 0.003772448 0.003332482 0.00294604 0.004361276 0.005755903 0.00343189 0.004393831 0.00403043
N-(2-Cyanoethyl)-L-glutamine 0.007518302 0.009976364 0.005480694 0.003762923 0.003372706 0.008000417 0.002386607 0.008257909 0.011007387 0.007506576 0.006145828 0.018135124
2_3-Dimethylmaleate 0.057208993 0.076694403 0.082542829 0.067091177 0.065264498 0.061209886 0.063912633 0.082007967 0.084997498 0.070621532 0.067646851 0.059579233
"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline" 0.022028073 0.021357203 0.022534865 0.022058204 0.030515117 0.017734956 0.026941763 0.019540394 0.022816298 0.036068806 0.038165937 0.021396818
2-Isopropyl-6-methoxypyrazine 0.068187594 0.044034992 0.082394067 0.059683264 0.040070011 0.02533351 0.065331051 0.044229852 0.089923478 0.064090881 0.0532979 0.029750747
Macarpine 0.011278067 0.006552137 0.007477403 0.013017165 0.004350944 0.006255609 0.006014164 0.003596348 0.002034026 0.006554135 0.005543693 0.004335956
L-Carnitinamide 0.852204582 1.033614561 1.366454344 0.652505084 1.172285192 0.774177851 1.029423374 1.282238275 1.536275932 1.093748123 1.695847741 0.85395423
arg-leu 0.036958936 0.061782574 0.057157061 0.031942958 0.048335537 0.040886716 0.035750137 0.056576986 0.070779198 0.048096478 0.072046272 0.07295878
Deoxyguanidinoproclavaminicacid 0.02739134 0.039402657 0.032756893 0.017649705 0.025422327 0.016574397 0.030599941 0.039452691 0.03462631 0.022395346 0.032428026 0.015376499
"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione" 0.135128962 0.183595942 0.156933002 0.110991054 0.177294932 0.124624358 0.185562142 0.205872229 0.213790585 0.230557519 0.262395445 0.167227122
L-Glutaminyl-L-proline 0.014341215 0.017086432 0.020850188 0.007281238 0.012584405 0.013850387 0.012108196 0.020268334 0.025085134 0.014311598 0.020059702 0.02492685
MFCD00037215 0.032841189 0.041906047 0.033119027 0.011718971 0.016361583 0.026109071 0.021339521 0.041714269 0.051444884 0.035308275 0.035468208 0.047340079
Leu-arg 0.022736 0.036898992 0.026206021 0.012326088 0.011907132 0.034158369 0.008400763 0.033286101 0.051217097 0.03185598 0.042347222 0.059095859
(S)-4-Amino-5-oxopentanoate 0.0526444 0.069319629 0.078002199 0.049971287 0.047758635 0.033333337 0.087453644 0.102091795 0.10263997 0.074817368 0.081724184 0.048546439
ala-asn 0.01674426 0.022126666 0.022729324 0.018248486 0.022275108 0.015692171 0.016459469 0.015853135 0.016849023 0.015067326 0.019577511 0.015230651
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid 0.027062968 0.036986976 0.033328172 0.036026337 0.042183787 0.030737607 0.039652661 0.043391458 0.048080523 0.049265192 0.077202081 0.045674142
Secnidazole 0.006860654 0.017093944 0.009471367 0.021618581 0.007589011 0.008084488 0.015307852 0.010315489 0.009042609 0.008537827 0.0159374 0.007980441
Threonylglutamine 0.036967971 0.057218711 0.056510776 0.028594847 0.039982674 0.04426801 0.036058738 0.063045206 0.068169816 0.055366262 0.061377283 0.071421432
Voglibose 0.001376654 0.000632255 0.003065744 0.0010462 0.002520516 0.000539399 0.008623064 0.003904162 0.007354203 0.003572254 0.00874393 0.000678506
5-L-Glutamyl-taurine 0.009660381 0.012140974 0.011065821 0.004723318 0.008680236 0.007248137 0.014203622 0.012299614 0.013515428 0.011616482 0.012608484 0.010670102
[Similar to: Adenosine 5'-monophosphate; ?Mass: -15.9255 Da] 0.004206057 0.013452768 0.006911548 0.002830241 0.003652393 0.003573337 0.00415804 0.012891241 0.00658793 0.005167849 0.004435613 0.004483584
beta-Glycerophosphoricacid 0.086219897 0.293178229 0.177496124 0.134685254 0.161338 0.100052023 0.132710331 0.134501573 0.130210172 0.145802757 0.189037429 0.127633717
EDDA 0.012620795 0.018870299 0.009613785 0.005681996 0.00742715 0.014145355 0.006922411 0.01678811 0.018016948 0.013304448 0.01531805 0.025346444
Leu-Val 0.065004275 0.076434573 0.116867753 0.085744923 0.132911267 0.070190944 0.079516514 0.101109303 0.141816203 0.115894622 0.179281824 0.089335831
leu-his 0.002760508 0.004232589 0.004125412 0.001882759 0.002705119 0.003242437 0.002488018 0.006907302 0.008560465 0.004630034 0.007535985 0.008253632
lys-leu 0.023443689 0.0326055 0.032586219 0.02024294 0.018835777 0.018101235 0.020294377 0.026191857 0.034067805 0.027340793 0.028997769 0.036087031
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine" 0.00585067 0.007652067 0.009799049 0.006817415 0.009227156 0.00759774 0.006604074 0.009168561 0.010178826 0.010413221 0.011970703 0.010069861
Stachydrine 0.642660181 0.790878634 0.904239597 0.439417429 0.717339723 0.540784448 0.761223362 0.873354117 1.003223572 0.700591344 0.970409398 0.572982471
"quinoxaline-2,3-dithiol" 0.047984554 0.146658906 0.084027565 0.072852252 0.074094502 0.045597877 0.078499121 0.061713668 0.043607183 0.066072711 0.03054 0.036049691
4-methylthiobutanaldoxime 0.006530233 0.008154914 0.001682841 0.004155163 0.007726231 0.00109858 0.002413036 0.001492834 0.012216169 0.00126437 0.013233298 0.001394839
Imidazol-5-yl-pyruvate 0.026235496 0.043310773 0.041408928 0.028080305 0.053785924 0.005037654 0.047949505 0.038509256 0.049314992 0.055185508 0.077252399 0.036780876
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" 0.022846212 0.039216357 0.026335174 0.010993799 0.014699593 0.020111085 0.013279482 0.032701687 0.04094522 0.024162158 0.036239876 0.038063101
N-Acetyl-L-citrulline 0.017619174 0.025290524 0.021190977 0.012462411 0.014147238 0.016509747 0.01338439 0.025853732 0.034629494 0.020031593 0.031047148 0.033824411
3-Guanidinopropanoate 1.288016024 2.590975964 2.085495551 1.093212099 2.529457665 2.384944397 1.330854683 1.753561249 2.767063751 2.500702464 2.997249764 3.192989861
3-(3_4-Dihydroxypyridin-1-yl)-L-alanine 0.017619174 0.025290524 0.021190977 0.012462411 0.014147238 0.016509747 0.01338439 0.025853732 0.034629494 0.020031593 0.031047148 0.033824411
alpha-D-Xylose1-phosphate 0.009221752 0.003225975 0.007798629 0.007879385 0.010069864 0.016851632 0.004268541 0.003361508 0.004707289 0.004648876 0.005414428 0.009826959
(Z)-thiofanox 0.001441814 0.002069046 0.00191482 0.000767238 0.001261387 0.002027321 0.001041463 0.002609043 0.002762055 0.001756435 0.002614009 0.00268641
Methyl-3-aminobenzoate 0.062237199 0.025639018 0.058100199 0.052628971 0.087593499 0.071551996 0.025385632 0.026402645 0.037434819 0.018553754 0.073245989 0.061369275
Efloxate 0.002860815 0.004968044 0.005163558 0.00287617 0.004352574 0.003061047 0.004165794 0.004311794 0.004335046 0.004086348 0.004573564 0.003701919
Pyridoxamine 0.113100737 0.238338135 0.248708418 0.176228534 0.152200629 0.224620741 0.108106087 0.116698699 0.151455162 0.179272674 0.188002179 0.164056077
Kyotorphin 0.006394164 0.008401471 0.008207418 0.004275117 0.003701434 0.005448255 0.00344572 0.012576936 0.016356227 0.00772498 0.012349277 0.01262407
4-Methylene-L-glutamate 0.003979163 0.006552239 0.006555371 0.00324131 0.003815186 0.002822306 0.005425843 0.005014038 0.005161209 0.004588311 0.003777267 0.002856451
Inosinic acid 0.131896131 0.170175897 0.207971521 0.157508009 0.175766425 0.133036283 0.183951331 0.170457403 0.224342486 0.183155115 0.215254183 0.162260158
Lofepramine 0.000612276 0.001054094 0.000849366 0.000506281 0.000733403 0.001112315 0.000922156 0.001197959 0.00134344 0.001050928 0.001791616 0.00153574
N-Acetylglutamine 0.006790528 0.011806415 0.012324769 0.006221161 0.005906193 0.006579763 0.010454071 0.013451803 0.014337277 0.009052664 0.012105636 0.013564081
alpha-D-Galactosyl-1_3-beta-D-galactosyl-1_4-N-acetyl-D-glucosamine 0.133959063 0.085162938 0.139536878 0.06159451 0.114532533 0.087542797 0.383856843 0.238237759 0.296575141 0.118132975 0.328808598 0.184626491
gamma-Glutamyl-S-methylcysteine 0.874486564 1.233291493 1.768289734 1.144104599 2.154319069 1.202754137 1.62655459 1.977651664 2.108847405 2.025246641 2.77918613 2.202536637
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose" 0.416003197 0.5129132 0.58144069 0.263127499 0.463556785 0.225791483 0.657167575 0.651789598 0.700778663 0.541582228 0.615802586 0.393523268
Glu-ala 0.161329475 0.175277492 0.604105147 0.168813571 0.336821381 0.11752888 0.900685974 0.44509926 0.78629648 0.757930693 0.9707075 0.448448727
γ-Glu-Gly 0.346027554 0.466933004 0.427896513 0.179927045 0.346592582 0.303267147 0.461599609 0.729702324 0.766216893 0.628789001 0.740294858 0.509093025
Ovothiol A 82.88697921 75.06792953 96.45034242 23.07013468 121.9418631 100.9827416 27.95931076 153.9278778 209.8800877 232.8053613 236.8866123 238.9497017
4-Amino-2-pyrazin-2-ylpyrimidine-5-carbonitrile 0.037650022 0.054315822 0.096153768 0.029478633 0.045362894 0.0386587 0.062232974 0.072537811 0.111853279 0.066778206 0.104749023 0.085472951
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid 0.297831391 0.353072943 0.390934107 0.138137903 0.288455243 0.199080602 0.660255876 0.532394516 0.596484639 0.465672345 0.543357911 0.479359235
Adenosine 5'-monophosphate 66.97123694 70.2208271 77.68212056 62.75067166 100.7993827 86.80275175 79.28216631 71.43787473 105.9710656 104.9655461 128.1972053 127.87268
ISOFENPHOS 0.011129935 0.010537525 0.015653788 0.005416847 0.012648681 0.005303775 0.019055825 0.024326811 0.019686021 0.01443128 0.014176189 0.016263962
N^5^-formyl-N^5^-hydroxy-L-ornithine 1.248411721 1.596921681 1.890311295 1.13081409 1.165171388 1.002645102 1.106415976 2.255809995 3.124977549 1.691499776 2.688934211 3.238760477
4-oxo-5-phenylpentanoic acid 0.025894657 0.059715531 0.055989286 17.95898762 0.027230706 0.025877942 0.044736108 0.047091234 0.268465014 0.071759983 0.154856891 0.057866379
asn-thr 0.382884124 0.52606217 0.510501831 0.25971589 0.414159632 0.152612566 0.425428663 0.740798608 0.019548377 0.571456633 0.898172403 0.407920912
met-arg 0.060867042 0.076841623 0.070075898 0.038049059 0.04398557 0.078972951 0.026880182 0.13528257 0.208907213 0.092473081 0.198747297 0.397446517
convicine 0.019182431 0.031199129 0.356338362 0.027199171 0.102966873 0.012883292 0.213627213 0.093094322 0.156378049 0.118546875 0.118090985 0.031104462
"Cyclohexane-1,2-diaminetetraacetic acid" 0.097028533 0.143817557 0.155034113 0.169302953 0.281172111 0.219161386 0.169790554 0.275355556 0.319871287 0.385779332 0.605146007 0.41941203
L-Glutamic acid 300.3194359 277.6876622 388.397214 289.1417208 375.32076 286.0920737 404.8448958 394.2654607 493.3937045 455.4525818 500.0049499 495.603628
(1-Ribosylimidazole)-4-acetate 0.311994719 0.403526256 0.396534639 0.136904 0.423333835 0.349701967 0.174210461 0.44724517 1.042665381 0.457455672 0.530819276 0.883308193
?-L-Glutamyl-L-glutamic acid 0.644031517 0.823973315 0.869232752 0.322683307 0.562849098 0.44936936 0.334042367 0.90470392 1.364788756 0.907155758 1.058940367 1.645081369
Homoanserine 0.3175227 0.536497832 0.980457947 0.367584495 0.357768027 0.26610987 0.518026237 0.761890557 1.510326931 0.653855232 1.294040969 1.262549395
Metronidazole 1.527384689 2.019721277 2.623250267 1.566823765 3.232732567 0.793873289 3.166148536 2.960806068 4.008635576 3.868685466 5.626590237 3.288702664
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose 0.855589618 0.884254549 1.488717646 1.214675637 1.654247909 1.098265996 1.24608603 1.698089798 2.064964484 1.859834873 2.622902196 1.920638658
Furfural;Furan-2-carbaldehyde 4.000090424 3.262201992 5.450411356 3.019234918 3.450898958 3.541325213 5.186732975 6.294384616 7.003184218 3.790091555 4.661336049 4.311674574
8-Hydroxyalanylclavam 0.893910446 1.067133383 0.974645236 0.785414908 0.538185072 0.674775322 0.465857652 1.470625222 1.975657604 1.213177472 1.284259631 2.250704709
Phosphonoacetaldehyde 1.670835857 1.624087654 2.265721261 1.224057065 1.598058201 1.02278518 2.844187681 2.700539344 2.930956449 2.390519065 2.458760405 2.199677557
(E)-Nifurtimox 0.16577325 0.302849708 1.814451244 0.693804003 0.858197974 0.093118912 0.681455399 1.251541033 1.987242817 1.327434498 1.601314026 0.199055095
glu-ser 0.937871969 1.206047144 1.197382911 0.503044884 0.76596938 0.765129708 0.412397504 1.612116484 2.400909873 1.349510273 1.729491853 1.982049529
Aspartyl-L-proline 0.492138332 0.561916297 0.807882762 0.2055042 0.560582837 0.298352623 0.394528799 0.90781832 1.160550539 0.724433428 0.819267564 1.189880254
2-Amino-4-methylpyrimidine 156.8598955 194.8778822 239.0115996 191.5092669 263.4136173 187.7624298 223.9548697 225.9381759 327.7652484 333.953345 383.2699124 354.0614629
Hydantoin-5-propionate 0.19621023 0.261014561 0.277136963 0.164897439 0.218180926 0.175675694 0.185216536 0.451920479 0.588877924 0.393831758 0.488069314 0.559311755
Linamarin 0.72939994 0.736649155 1.301245064 1.10766151 1.493691944 0.924077484 1.025800993 1.419351251 1.776883318 1.543378997 2.391886286 1.750058982
Pseudouridine 0.862681152 0.774407848 0.727676035 0.275951285 0.462206278 0.563317662 0.411904699 1.029201576 1.385912481 0.889818045 1.032219546 1.4633869
N2-Succinyl-L-arginine 0.625258041 0.772829566 0.76901763 0.470564491 0.423756131 0.695161552 0.365716024 0.937143761 1.554214847 0.964996137 1.330165185 2.368640021
Pyridoxal 0.104610152 0.111442087 0.187794084 0.073883041 0.174737029 0.090750972 0.174406891 0.204060572 0.244049568 0.183448237 0.239567824 0.224124238
AMPA 0.109998876 0.110745176 0.141251789 0.514695823 0.095754937 0.086098101 0.093608787 0.428672092 0.221349552 0.062036579 0.186244341 0.146530363
Ser-Ser 1.86877954 1.704445545 1.395667752 0.523704048 1.019311861 1.626584367 0.791475461 2.691652131 3.472743185 2.323065933 2.68373747 3.266015639
Ggamma-L-Glutamyl-L-glutamicacid 0.622996685 0.500782925 0.815637199 0.27820506 0.47398302 0.319827264 0.504318324 0.784851132 1.231621322 0.696675163 1.052102342 1.215459731
glu-thr 0.887722007 0.820471307 1.220055772 1.364597191 1.246082448 0.815361823 1.672348006 1.926937998 2.48210874 2.195627382 2.796450663 2.198617586
5-Hydroxymethyl-2-furaldehyde 2.753148988 2.224841226 4.281919676 1.918433172 2.20581015 2.031918076 3.958801581 4.551670968 5.014442351 3.320768901 4.092503479 2.873127976
Argininosuccinicacid 0.046456975 0.067813996 0.187948613 0.031874459 0.074156116 0.050435373 0.028120417 0.116179234 0.167991246 0.047292321 0.124477911 0.123926458
Nicotianamine 0.902299664 1.446141298 1.961736931 0.679390958 0.808410735 0.519794923 1.54017315 2.499242672 2.824804238 1.425895754 1.445096374 0.968464969
"4-Cyano-N-[(1R,9S)-11-(2-naphthoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide" 7.158158948 19.89587297 10.95137567 18.79574425 5.736044866 3.800323951 27.36970776 27.10955251 24.49913111 20.11256315 23.27476969 23.97051594
2-Hydroxy-2_4-pentadienoate 1.889793178 2.224141366 2.866198652 2.145875825 1.60806923 1.219251028 4.015732608 4.589608213 3.281972566 1.635569712 2.033117138 2.145107561
Glutathione 4.325601078 2.52234725 3.866086347 1.772786945 3.720804676 4.301295364 0.506779393 4.467532343 5.778516176 5.853525062 4.854919108 8.60544385
3''-Deamino-3''-oxonicotianamine 0.044181325 0.090959907 0.089698106 0.35810656 0.273987761 0.150339528 0.112715342 0.238438947 0.142493247 0.271374107 0.69135284 0.285450865
carglumic acid 0.186417061 0.163404991 0.174855906 0.202639528 0.234702431 0.163141465 0.236076273 0.339479843 0.513589137 0.346995351 0.428613425 0.450626607
n-Ribosylhistidine 0.030270992 0.024336478 0.039051698 0.00757081 0.023147487 0.008668854 0.011016853 0.039292193 0.080271892 0.065543225 0.069038453 0.118796295
"N3,N4-Dimethyl-L-arginine" 15.67412905 14.27957837 22.92017183 9.287823486 14.83138652 10.96348288 26.81992672 26.61857883 36.37049387 17.9873053 29.69206304 22.29189747
arg-val 0.547858058 0.870334884 1.206506999 0.408871364 0.528781582 0.576361563 0.712844161 1.38016457 2.487283758 1.286460209 2.103413541 2.292090144
Bis-D-fructose2'_1:2_1'-dianhydride 3.180127371 0.031129668 5.007076762 2.40810371 2.610606015 1.786186758 0.033030232 0.052961285 5.953357588 2.770721359 3.372775306 3.385929471
Pyridinoline 0.014282429 0.014979866 0.034565457 0.012811327 0.02829405 0.008455877 0.026086373 0.041503335 0.052793171 0.030723048 0.048467157 0.031982047
[Similar to: N-Acetylneuraminic acid; ?Mass: 22.0317 Da] 0.008116041 0.01375417 0.043869055 0.142207988 0.012739278 0.006141112 0.02701383 0.026010486 0.034694732 0.010001204 0.021782063 0.020506031
spinacine 0.045433965 0.049831082 0.052958354 0.039520915 0.049209009 0.042329576 0.081768737 0.085293198 0.087681037 0.097343348 0.09162658 0.083444913
N-Amidino-L-aspartate 0.005081033 0.004321899 0.019181195 3.772970635 0.005100725 0.003981756 0.006091273 0.006240083 0.00739415 0.005823107 0.006561447 0.00607478
sn-glycero-3-Phosphocholine 458.7429723 464.8619309 638.7742797 364.3584599 482.0007003 296.3449839 818.0579639 775.2574321 865.2347949 665.9742796 721.3454708 624.1703416
gamma-Glutamyl-gamma-glutamylglutamic acid 0.608002239 0.674853662 0.99477789 0.488203897 1.048495341 0.627126022 0.763693566 1.126689337 1.34649083 1.257964543 1.579798362 1.347749231
2_7-Anhydro-alpha-N-acetylneuraminicacid 0.884610636 1.155602589 3.134760063 0.990640171 1.532406553 0.706714777 2.174940965 2.303851675 3.386973003 1.854478998 4.401994967 1.960989115
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid 0.171200049 0.222368699 0.35702095 0.136483899 0.210067127 0.158278079 0.281967833 0.369786606 0.537833123 0.25040756 0.319814878 0.257465526
asp-gln 1.115898115 1.104056452 1.172440437 0.509605377 0.706619446 0.773834194 0.632825559 1.595898348 2.44807384 1.349565729 1.733211096 2.378186363
1-Deoxy-D-altro-heptulose7-phosphate 3.225576986 3.304994196 5.551686791 3.157834069 5.503945432 3.661361181 4.246658643 4.697226524 5.578527091 5.757836929 6.41006612 5.182677586
[Similar to: N-Acetylneuraminic acid; ?Mass: 21.9952 Da] 0.004021777 0.003428488 0.004854274 0.22702825 0.004048312 0.003177449 0.004687487 0.004776098 0.005651096 0.004489977 0.005043089 0.004904366
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol" 0.141122421 0.145596764 0.167879055 0.084072302 0.093674392 0.097789485 0.07739405 0.223517675 0.280782616 0.159086311 0.217533777 0.298410691
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 0.23026877 0.279090962 0.306993619 0.135932807 0.175560434 0.205232053 0.174850894 0.399591397 0.795353224 0.362116253 0.529329262 0.94415186
NP-003469 0.450025856 0.394982889 0.379265912 0.399843903 0.600071047 0.534594607 0.351645771 0.338462168 0.338372828 0.509734054 0.517660325 0.505028392
N1-Acetylspermidine 0.383646823 0.557206727 1.189049999 0.521539994 0.641418044 0.337854884 1.263004395 1.506137406 2.694283269 1.980395951 2.33175911 1.32598801
gamma-L-Glutamylputrescine 1.157893591 1.785427984 1.182269643 0.52727816 2.025390198 0.672853445 2.036856294 1.427815885 1.510735593 1.171484848 1.22577932 0.7565562
2-(Acetamidomethylene)succinate 0.013103151 0.004981228 0.052159392 0.01443921 0.029942929 0.011738481 0.048612 0.04793248 0.076131485 0.065331616 0.086296387 0.057847405
Glu-Gly 0.91093 0.890100574 1.992466705 0.901077772 1.120488159 0.696914505 1.572579091 1.934340486 2.860931745 2.382392351 3.092913067 2.580598228
N-Propionylmethionine 0.060590528 0.047848053 0.146701405 0.070792127 0.080078929 0.044241412 0.122865164 0.125401725 0.201736314 0.171979248 0.20950288 0.165274529
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 0.041309017 0.052378009 0.039532819 0.155052523 0.012566221 0.071059063 0.004862162 0.049529981 0.35997487 0.034656076 0.024308176 0.145427426
EJ4025000 0.552098862 1.454692584 2.479754518 0.367732214 0.811759854 0.570744389 3.614669417 2.025768539 2.894821224 0.811658061 2.627252509 1.486299221
D-(-)-Aspartic acid 4.464376626 3.740988288 7.450655636 3.64927579 6.063395773 3.640481533 9.345906451 11.33432339 11.48755546 11.47268829 20.10645441 10.36908876
Flucythrinate 0.004011921 0.003759988 0.004564145 0.069737285 0.004347705 0.003423393 0.004662681 0.004487542 0.005812648 0.004990693 0.00544619 0.005501253
Putrescine 2.735669964 3.322931358 5.242598669 3.182676608 3.670135479 2.630652359 6.556441957 6.059970172 9.771113871 7.41573113 8.244438458 5.009420457
asn-asn 0.028715135 0.041600108 0.059407851 0.026974646 0.028336476 0.025026527 0.029434578 0.063818702 0.130593424 0.041832164 0.072705435 0.133842718
D-myo-Inositol1_2-cyclicphosphate 1.140780621 2.819865991 4.369956392 2.778616811 3.825410884 2.762109625 2.883629674 2.775297957 3.36150416 1.937977095 5.298587033 2.17455717
1-Amino-1-deoxy-scyllo-inositol4-phosphate 0.298026185 0.334992463 0.483510332 0.262437349 0.383133738 0.231576201 0.470642637 0.540943636 0.651443475 0.419195855 0.737724236 0.519207517
Homoarginine 0.395111195 0.429463091 1.300147223 0.470397155 0.960071688 0.328239213 0.648237786 0.726625452 0.985936874 1.416486601 1.870378042 1.561653216
asp-thr 0.186747956 0.192172529 0.445417846 0.820225857 0.233413669 0.071335317 0.267041036 0.557289863 0.785408207 0.301536164 0.775019319 0.749348933
Orthophosphate 2.78430075 2.865584052 3.873485826 2.87771996 4.05406387 3.127082147 2.735942824 4.062768574 5.013331632 4.086007975 5.451163917 6.309989463
L-Pyroglutamic acid 8.028413067 8.203250594 10.24264614 5.956367207 9.449644497 7.111870102 9.711471361 11.32877714 13.29219901 9.951996513 14.01721819 12.9266727
L-(+)-Arginine 94.55475635 105.3964146 158.6456949 89.80518211 100.7216017 69.15971327 156.3754376 190.1536649 236.7708394 168.0326878 191.6067834 156.5233213
DL-Arginine-6C13 790.8742043 736.0966202 809.2393583 715.507411 772.2179134 743.7468618 798.5641798 793.3274786 841.1742801 787.8613342 834.2780506 844.3448781
Val-lys 0.080028927 0.348392379 0.222906826 0.17442933 0.199058241 0.17524777 0.133694949 0.349847489 0.272260206 0.24083678 0.558567673 0.322200785
4-Butyloxazole 2.989347731 2.930644341 5.062933401 1.882228416 0.722355827 1.912210439 5.35665262 5.473513503 8.188456716 3.524039368 3.880943511 3.240531346
Maleamate 1.398931051 0.998588602 1.942334258 1.078754974 1.549317929 1.013646541 2.498001499 1.397968142 3.467580849 3.388074687 3.376446404 2.049530881
2-(3-Carboxy-3-aminopropyl)-L-histidine 1.21435168 1.604071209 2.306895723 1.237419438 1.613228637 1.116243266 1.854349126 2.22421818 3.45201988 1.849258886 3.435450997 3.226605924
leu-lys 0.400191845 0.52793995 0.709441135 0.757150114 1.046190193 0.7541656 0.641517784 0.777391489 1.101456609 0.922720314 1.993011513 1.396914618
N-Acetylneuraminic acid 4.237293548 3.491847874 6.642989175 3.390933432 3.806075827 2.450391608 5.688764685 6.928786545 7.296010462 2.716047342 6.218216564 6.33608192
L-Lysine 34.79625061 32.86148125 53.12558101 22.22727933 27.24183198 20.20971144 50.09880815 59.5132723 76.74122418 39.09587931 43.0176867 34.22155772
Nicotinamide adenine dinucleotide (NAD+) 1.863846671 1.438023514 1.767255474 1.701753955 2.264965641 2.725432635 1.722301764 1.719921524 1.895334244 2.461066807 2.070811877 3.311124788
Kahweofuran 2.212790395 2.109031427 4.123381948 1.682631645 1.829171184 1.578485355 2.3359503 3.113815751 3.11466966 2.249887713 2.120416899 2.127767882
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 0.275549655 0.282404894 0.379127002 0.263081651 0.299096099 0.233513277 0.343522549 0.379421024 0.424400119 0.305111578 0.316319483 0.419049537
[Similar to: ARH; ?Mass: -137.0848 Da] 0.205099252 0.176696307 0.2137002 0.135260499 0.267094192 0.12395189 0.332286745 0.311943181 0.229370551 0.214025415 0.234605175 0.227037565
2-(7'-methylthio)heptylmalate 0.81994979 2.198459467 2.78657651 3.782735583 2.037132526 1.334490878 2.072120447 1.972600983 4.404407032 6.338702463 4.288269281 3.326113025
Ornithine 18.96906269 17.20581109 31.49034281 13.65006446 14.84497025 13.58244513 18.82116112 23.58312178 24.05458892 17.23383547 17.11678056 17.37988248
1-Nitrosopiperidine 2.212790395 2.109031427 4.123381948 1.682631645 1.829171184 1.578485355 2.3359503 3.113815751 3.11466966 2.249887713 2.120416899 2.127767882
beta-Alanyl-L-arginine 1.784400857 2.6158416 3.503243358 1.701261632 2.225855107 1.702278595 2.880883209 4.423708423 6.868745607 3.423817564 4.676605994 5.258190475
Carnosine 0.507344858 0.60522906 0.907081093 0.47808767 0.584109336 0.476750502 0.629560408 0.724394096 1.388570061 0.739654314 1.261652388 1.233909717
"3,5-Dihydroxyphenyl dihydrogen phosphate" 0.471261464 0.415090864 0.710845376 0.487099463 0.63299183 0.481492736 0.437678417 0.655729218 0.685301188 0.823802741 0.13645719 0.786151882
UDP-N-acetylglucosamine 0.713509198 0.675962493 0.936607257 0.628112499 0.766033518 0.620919151 1.128614369 1.195373593 1.248069951 0.945699255 1.133665403 1.237389423
Coformycin 0.917791218 0.909849681 1.323622378 0.745518628 0.948518969 0.700419348 1.219263225 1.380043226 1.628130783 1.037350751 1.045328924 1.412952879
Eglumetad 0.636907214 0.624375549 0.784616441 0.577299928 0.709370628 0.57342154 1.028209911 1.044574497 1.146243253 0.791051796 1.033818409 1.134902591
Histidylglycine 0.137028134 0.139707023 0.569470482 0.340343654 0.11235029 0.137629418 0.118654743 0.15285901 0.395451086 0.170185693 0.254629459 0.445789436
"5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one" 1.367815171 1.252679234 1.969303658 1.443987031 1.677167076 1.826781465 1.343510967 1.868698124 2.177862055 2.248921479 2.764571736 2.170902033
(2R_3S)-2_3-Dimethylmalate 4.724138095 3.888897323 7.562517729 3.567413567 3.931476696 2.43759128 6.721913897 7.756658517 8.854439366 3.98831364 5.081124666 4.96374016
"N6,N6-Dimethyllysine" 3.292634917 4.257732246 6.727972065 2.728036785 13.33680114 2.709070465 5.196693015 8.331375722 8.638256798 8.992961035 29.67978763 5.887684683
thr-arg 0.646819509 0.877644718 1.021784119 0.434295937 0.524985758 0.646517999 0.617421073 1.075787789 1.560539751 0.84205609 1.039681433 1.599646946
D-O-Phosphoserine 0.634077163 0.785995824 1.063773485 0.575096638 0.988236867 0.760726029 0.677774962 1.013898759 1.168402013 0.924525579 1.282190457 0.997710331
L-serine phosphoethanolamine 3.686769025 4.709709904 6.258685372 3.519720799 5.767878957 4.276186771 4.013291799 5.858134548 7.258425498 5.476096433 7.568238489 6.227230108
GMP;5'-GMP;Guanosine5'-monophosphate 12.80767366 13.00419262 16.62115674 11.7550605 17.16880982 14.7071244 15.87959115 17.64315909 25.63804062 20.76508749 24.67964082 25.08655492
5-Phosphonooxy-L-lysine 6.939058805 9.084361902 12.14234373 7.292536886 11.63814178 8.346014633 8.530360465 12.514756 15.5628529 12.13857199 16.60070348 13.46159225
PV8 2.041370567 1.633932706 3.049802274 0.425080165 0.614914473 0.415685759 3.217094475 4.320977128 5.182746595 0.954729369 1.121224476 0.057890533
Maltotetraose 0.113245604 0.085020546 0.225298796 0.091062302 0.093603094 0.070653512 0.154423852 0.231659559 0.17449092 0.08116184 0.134173457 0.121521779
Glucose 1-phosphate 7.263873085 7.448960167 10.64147695 6.385073067 9.000634352 6.989297107 7.944732627 10.19552114 12.77059357 10.72176128 13.29060774 13.11053699
Tolperisone 0.010422086 0.124044972 0.089408385 0.011502208 0.01384322 0.065590771 0.017619512 0.148627087 0.150787632 0.033610173 0.020970419 0.150296399
Cytidine 5'-monophosphate (hydrate) 0.015770651 0.015560224 0.020498694 0.015846737 0.019249609 0.016268967 0.023261967 0.024886427 0.033386326 0.030265088 0.031076499 0.029892237
Lys-Pro 0.045735325 0.04887879 0.073181745 0.038089513 0.038070055 0.035641002 0.055981876 0.064719066 0.083189378 0.049658539 0.060889775 0.050645631
"2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine" 0.383086192 0.425980457 0.57389591 0.420969803 0.536946074 0.354032271 0.669510885 0.576738693 0.947367508 0.761197052 0.988728799 0.607842996
Arg-Glu 0.009046392 0.012196698 0.016586769 0.008270631 0.008553114 0.00794283 0.008698947 0.017374691 0.025009783 0.011737397 0.01696417 0.022479274
Gly-Arg 0.010122355 0.013166763 0.022138374 0.009251546 0.007859619 0.009488836 0.010027737 0.012693854 0.020688274 0.013702382 0.021728505 0.030937138
ser-arg 0.015676366 0.023536023 0.028721509 0.012909202 0.013872327 0.016168185 0.016235787 0.022965185 0.042229742 0.0271483 0.035992795 0.045964595
L-Cystathionine 0.086235719 0.09504413 0.121314699 0.114880642 0.150423964 0.120041009 0.122859305 0.171108213 0.201065023 0.161588028 0.27270301 0.201336578
L-Saccharopine 0.014496216 0.023938651 0.034475503 0.012491452 0.018602367 0.01396188 0.022932417 0.036265494 0.057058042 0.022643109 0.033882639 0.023622984
benzofenap 0.00072042 0.001310423 0.001350789 0.001545344 0.002015383 0.001318134 0.001465556 0.000626335 0.001323355 0.002175846 0.001585348 0.003034597
"LYSINOALANINE, (S,R)-" 0.001531766 0.002066904 0.003696284 0.001194941 0.002511682 0.002396365 0.002312831 0.003009288 0.005769586 0.002938357 0.006193783 0.007151124
L-Histidine 42.6548833 61.06324116 65.24523965 59.72241675 75.61505036 51.83012963 65.25763806 66.32553973 84.36934738 95.60209734 102.878762 89.72503836
3-Amino-6-chloropyridazine 0.034066246 0.046541293 0.06553869 0.039151583 0.05028918 0.039437642 0.055396636 0.080564758 0.085192086 0.069485864 0.075696965 0.061246607
3-Methylhistidine 0.732540717 1.113831158 1.077593422 1.621502483 2.86461406 1.220159847 1.428197359 1.261811719 1.387161158 3.244318768 4.511834916 2.128748422
PLK 0.176652282 0.230748866 0.302055527 0.216539239 0.249999426 0.169038065 0.36572572 0.421838418 0.496061179 0.387003313 0.427769901 0.318341665
"4-amino-1-(2-furylmethyl)-6-hydroxy-1,2-dihydropyrimidine-2-thione" 0.029679287 0.033515077 0.026347608 0.0344666 0.035997449 0.035156704 0.031941777 0.028916662 0.029751243 0.036132112 0.036043067 0.035861941
"5-[(4-methoxybenzyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione" 0.028501122 0.025342485 0.033017707 0.034480995 0.039905385 0.030638325 0.02706791 0.026209058 0.035017844 0.042972089 0.038429625 0.039973964
3-(Pyrazol-1-yl)-L-alanine 1.143653058 1.510434209 2.016303854 1.625613143 2.064987903 1.365040317 2.02569464 1.975702399 3.022787855 2.793366749 3.403401242 2.53690615
"7-methyl-3-nitroimidazo[1,2-a]pyridine" 1.170409816 1.305626216 0.95316123 1.431819344 1.45371991 1.364451431 1.234801073 1.000382086 0.937059963 1.331601845 1.241589874 1.660726836
"N6,N6,N6-Trimethyl-L-lysine" 0.181557357 0.197946717 0.315314933 0.218479098 0.252844959 0.133899841 0.418736738 0.374913203 0.593045359 0.469972456 0.594457673 0.30906055
Fructoselysine 0.060820003 0.081722914 0.104927221 0.051485101 0.076652222 0.041524105 0.082718192 0.132440399 0.131013849 0.098621535 0.120836029 0.083479917
GDP-alpha-D-mannose 0.001483119 0.001862561 0.002361386 0.00168735 0.001979808 0.002105368 0.002217536 0.00287475 0.003976425 0.003214691 0.003249358 0.003795308
S-Adenosylmethionine 0.07574316 0.162575063 0.185094095 0.162410374 0.230350795 0.137675317 0.128516403 0.116980339 0.218856596 0.312672749 0.445464695 0.230181429
3-Hydroxy-2-methyl-4-pyrone 0.011934072 0.013142499 0.019376093 0.012829732 0.014530648 0.009957424 0.015584801 0.018904766 0.020393209 0.015925916 0.018923732 0.015314211
UDP-D-galacturonate 0.004437109 0.005056339 0.005315279 0.005192936 0.006452195 0.005211233 0.005826062 0.006141821 0.006329368 0.005466227 0.008129213 0.007208805
Cytidine 5'-diphosphocholine 0.106943515 0.149515981 0.181774377 0.111427179 0.17146869 0.11749582 0.186032314 0.232226465 0.299263704 0.234976724 0.290767772 0.234369034
D-Arginine 0.136052276 0.038254344 0.08633499 0.019137556 0.019903041 0.013751872 0.263084996 0.063020192 0.158584254 0.050130678 0.042925047 0.032864847
L-Glutathione oxidized 0.125354713 0.176180854 0.210646702 0.147914536 0.180259712 0.123512109 0.214664748 0.198752244 0.26151302 0.198119362 0.293910644 0.172775017
fosfocreatinine 0.00172369 0.003603443 0.003448691 0.002978887 0.003078955 0.002611313 0.003709371 0.003197974 0.004165451 0.003364907 0.003679624 0.003035403
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose 0.000406958 0.000475028 0.001351999 0.000256699 0.000322641 0.000153403 0.000633554 0.001078262 0.001051304 0.000252204 0.000424443 0.000203126
Cholinephosphate 10.11578979 13.47970543 17.48760275 9.150358501 12.00178126 8.148244497 20.40024188 21.26554278 27.50441417 17.53050309 22.60945867 15.89179902
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Formula Calc MW m/z RT [min] Area (Max.)
(-)-trans-Carveol C10 H16 O 152.1203 153.1274 0.681 9812460.784
(+)-Retronecine C8 H13 N O2 155.09459 138.0913 5.402 14631285.77
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3_4-dihydro-1(2H)-naphthalenone C17 H25 N O3 291.18459 292.19186 4.515 2678120.627
(+/-)8(9)-EET C20 H32 O3 320.23368 321.242 0.655 3658539.796
"(1R,5R)-3,3,5-Trimethylcyclohexyl 5-oxo-L-prolinate" C14 H23 N O3 253.16755 286.20103 3.655 3197756.67
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-ene-5,9,12,13,14-pentol" C11 H17 N3 O7 303.1064 326.0956 6.107 1886516.8
(1-Ribosylimidazole)-4-acetate C10 H14 N2 O6 258.08501 259.09229 7.254 5427920.033
"(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate" C10 H18 N2 O2 198.13673 199.14401 6.5 72252697.06
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate C7 H10 O4 158.05777 159.06504 0.671 19380173.84
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" C7 H14 N2 O5 206.09015 207.09746 7.068 11398640.41
(2R_3S)-2_3-Dimethylmalate C6 H10 O5 162.0527317 238.0828067 6.612 47081839.41
(2R_4S)-2_4-Diaminopentanoate C5 H12 N2 O2 132.09011 115.08685 6.833 6687190.566
"(2S)-1,1-Dimethyl-2-piperidiniumcarboxylate" C8 H15 N O2 157.11025 158.11754 6.584 15423902.81
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate C8 H15 N O4 189.09999 190.10727 5.105 18708680.72
(2S)-2-Amino-8-hydroxyoctanoic acid C8 H17 N O3 175.12081 176.12809 5.948 41443270.01
"(2S)-3-(4-Hydroxyphenyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name)" C15 H21 N O8 343.12645 344.13375 6.813 1160715.123
"(2S)-3-Hydroxy-1,2-propanediyl dibutanoate" C11 H20 O5 232.13215 233.13953 4.114 1216771.948
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol" C8 H13 N3 O6 247.0802 248.08748 7.502 1449852.232
(2Z)-3-Phenyl-1-(1-pyrrolidinyl)-2-propen-1-one C13 H15 N O 201.11527 202.12255 0.971 11290570.64
(3R)-beta-Leucine C6 H13 N O2 131.094668 132.101944 4.012 1309408632
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate C12 H23 N O4 245.16243 246.16971 0.674 10444091.71
(3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid C17 H33 N3 O4 343.24686 344.25414 3.85 2365151.636
"(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime" C7 H11 N5 O2 197.09025 198.09753 0.8 10499784768
"(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one" C15 H20 O2 193.618405 194.62571 6.353 32078861.57
(4E)-2-Oxohexenoicacid C6 H8 O3 128.04739 129.05473 0.937 4185876.147
(4S)-4-[(11-Carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate C19 H35 N O6 373.24585 396.23506 4.119 14123587.19
(4S)-4-[(2E)-2-Octenoyloxy]-4-(trimethylammonio)butanoate C15 H27 N O4 285.19373 286.20101 3.654 3197756.67
"(5alpha,6alpha)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6,14-diol" C18 H23 N O4 317.16214 300.15871 0.66 11036236.08
"(5Z,8Z)-5,8-Tetradecadienoic acid" C14 H24 O2 224.17729 225.18456 0.806 44946293.82
(cyclohexylmethyl)pyrazine C11 H16 N2 176.131275 185.651835 2.316 40557500.2
(E)-4-hydroxyphenylacetaldehydeoxime C8 H9 N O2 151.06331 152.07057 3.827 5085723.39
(E)-Nifurtimox C10 H13 N3 O5 S 287.05733 288.0646 7.126 10700517.65
(R)-3-Amino-2-methylpropanoate C4 H9 N O2 103.06372 104.07096 5.852 1011468942
(R)-3-hydroxybutyrylcarnitine C11 H21 N O5 247.14176 248.14904 0.891 177953011.1
(R)-N-Methylcoclaurine C18 H21 N O3 299.15159 300.15886 0.664 11036236.08
(S)-2-Acetolactate C5 H8 O4 132.04225 133.04953 5.533 3333687.842
(S)-4-Amino-5-oxopentanoate C5 H9 N O3 131.058245 218.107815 6.44 30309010.06
(S)-4-Hydroxymandelonitrile C8 H7 N O2 149.04761 160.73029 0.689 250634432.6
(S)-Carnitine C7 H15 N O3 161.10513 203.138985 5.658 17101673.04
"(Z)-N-(6-Amino-2-{(Z)-[(2,3-dihydroxyphenyl)(hydroxy)methylene]amino}-1-hydroxyhexylidene)serine" C16 H23 N3 O7 369.15485 370.1623 5.649 555428.6469
(Z)-thiofanox C9 H18 N2 O2 S 218.10949 219.11676 7.09 769082.9389
[FAamino(5:0)]2S-amino-pentanoicacid C5 H11 N O2 117.0792067 118.0864533 0.987 12439814937
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid C6 H9 N O5 175.04805 198.03727 5.847 6426732.604
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid C12 H20 O3 212.14106 213.14834 0.69 7539903.391
[FAoxo_amino(6:0)]3-oxo-5S-amino-hexanoicacid C6 H11 N O3 145.073935 137.07594 5.254 11836588.5
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0421 Da] C17 H33 N5 O5 387.24633 388.2536 1.608 480477766.3
"[Similar to: (4S,6S)-1-Allyl-6-isobutyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxamide; ?Mass: -294.1732 Da]" C7 H14 N2 O 142.11061 143.11786 4.793 21117365.93
"[Similar to: 2-[(4-chlorophenyl)sulfonyl]-N,N-dimethylacetamide; ?Mass: 38.1715 Da]" C16 H31 N P2 299.19411 300.20137 1.382 676321546.9
"[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ?Mass: -57.7704 Da]" C26 H48 N2 O6 484.3509 243.18273 4.626 38120120.93
[Similar to: 4-(acetylamino)phenyl 3-chlorobenzoate; ?Mass: 11.1428 Da] C16 H28 O5 300.19334 301.2007 0.916 11761714.52
"[Similar to: 6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 3-methylbutanoate; ?Mass: 122.1780 Da]" C26 H48 N2 O6 484.35096 243.18276 4.55 14873551.79
[Similar to: Adenosine 5'-monophosphate; ?Mass: -15.9255 Da] C14 H17 N7 O3 331.13761 349.17152 7.01 3458202.828
[Similar to: ARH; ?Mass: -137.0848 Da] C7 H15 N7 O3 245.12288 491.25301 7.975 1885062.947
[Similar to: DL-Dipalmitoylphosphatidylcholine; ?Mass: 131.9854 Da] C46 H84 Br N5 O3 S 865.54756 433.78106 4.596 5210863.198
[Similar to: DL-Dipalmitoylphosphatidylcholine; ?Mass: 133.9827 Da] C37 H81 N5 O15 S 867.54484 290.18887 4.592 2161652.678
[Similar to: Hexanoylcarnitine; ?Mass: -38.1236 Da] C8 H7 N5 O3 221.05479 222.06206 3.791 3069700.136
[Similar to: N-Acetylneuraminic acid; ?Mass: 21.9952 Da] C8 H23 N5 O3 P2 S 331.10118 332.10848 7.499 1437819.612
[Similar to: N-Acetylneuraminic acid; ?Mass: 22.0317 Da] C15 H26 N O3 P S 331.13769 332.14492 7.483 933985.4542
[Similar to: NP-007994; ?Mass: -40.9675 Da] C8 H17 N3 O 171.13731 172.14436 4.269 1035040.349
[Similar to: PEG n10; ?Mass: -44.0267 Da] C18 H38 O10 414.24606 432.27989 0.997 395903384.3
[Similar to: PEG n7; ?Mass: 17.0262 Da] C17 H34 N3 P S 343.22028 344.22756 1.491 662911893.7
1-(2-pyridin-2-yldiazenyl)-2-naphthol C15 H11 N3 O 249.08601 250.09328 4.785 37605535.65
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid C11 H18 N2 O5 258.12139 259.12867 7.495 2849589.971
1-(4-Amino-5-hexyn-1-yl)guanidine C7 H14 N4 154.12178 155.12904 3.828 9063953.676
1-(4-Hydroxyphenyl)-2-aminoethanol C8 H11 N O2 153.07938 329.14915 4.38 3356056.426
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine" C9 H14 N2 O4 214.09522 247.12869 7.041 3243397.449
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one" C10 H16 N2 O5 244.10563 245.11291 2.003 433118013.5
"1,2-dihydroxyheptadec-16-yn-4-yl acetate" C19 H34 O4 326.24527 327.25267 0.659 3730441.791
"1,3,7-Octanetriol" C8 H18 O3 162.12558 163.13276 0.873 108042637.8
"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione" C10 H15 N3 O3 225.1112 226.11848 6.933 69885870.52
"1,3-Dipropylxanthine" C11 H16 N4 O2 236.12704 237.13432 6.147 17667196.03
"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid" C15 H15 N O4 273.09975 274.10701 0.952 7832126.076
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose C10 H19 N O7 265.115975 257.11799 7.199 14025375.67
1-[1-(1-Benzothiophen-2-yl)ethyl]urea C11 H12 N2 O S 220.06689 221.07416 0.867 24391092.07
"1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-$l^{1}-selanyl-5-(methylaminomethyl)pyrimidin-4-one" C11 H16 N3 O5 Se 350.02572 351.03302 6.822 1018265.848
1-[5-Nitro-2-(1-pyrrolidinyl)benzyl]-1H-imidazole C14 H16 N4 O2 294.11478 295.12206 3.726 1236599495
1_2-Diaminobenzene C6 H8 N2 108.0688767 119.7516267 3.962 62208579.86
1_3_5-trimethoxybenzene C9 H12 O3 168.07856 169.08585 0.768 29098939.25
1_4-Diaminobutane;Putrescine C4 H12 N2 88.09975 89.10702 5.193 1522297.756
1_4-Lactone C4 H6 O2 86.037155 95.5578 5.85 254871862.1
1_5-Anhydro-D-mannitol C6 H12 O5 164.06842 165.07573 5.653 15863489.98
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one C10 H16 O3 184.11077 432.23769 0.71 78471465.62
1-{4-[(3S)-3-(1-Methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-1-piperidinyl}ethanone C19 H26 N4 O 294.18287 295.19012 0.728 6946091.964
10-Nitrolinoleate C18 H31 N O4 325.22488 326.23216 3.414 142940716.9
11-Aminoundecanoic acid C11 H23 N O2 201.17274 202.18001 3.941 562260726
"12H-benzo[5,6][1,4]oxazino[2,3-b]quinoxaline" C14 H9 N3 O 235.07031 236.077595 2.458 108355984.7
"13,14-dihydro-15-keto-tetranor Prostaglandin F1?" C16 H28 O5 300.19329 318.2272 0.778 68217338.43
1-Amino-1-deoxy-scyllo-inositol C6 H13 N O5 179.079565 188.600085 3.628 85344120.68
1-Amino-1-deoxy-scyllo-inositol4-phosphate C6 H14 N O8 P 259.04551 260.05279 7.674 3767037.967
1-aminobutylphosphonic acid C4 H12 N O3 P 153.05601 154.06331 4.179 7214231.221
1-Aminocyclopropane-1-carboxylate C4 H7 N O2 101.04797 107.3929933 4.091 170778603.2
1-Cyclohexenecarboxylic Acid C7 H10 O2 126.06797 168.10179 3.33 271057436.4
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol C7 H13 N3 O5 219.08538 220.09268 7.508 4426779.038
1-Deoxy-D-altro-heptulose7-phosphate C7 H15 O9 P 274.04515 275.05242 7.498 32692771.17
1-Deoxy-L-mannitol C6 H14 O5 166.08404 189.07325 3.207 33615676.58
1-EBIO C9 H10 N2 O 162.07921 163.08648 3.729 2575068.021
1-Methyladenine C6 H7 N5 128.55678 150.07733 4.334 3436638193
1-Methylhistidine C7 H11 N3 O2 169.08509 170.09237 4.751 23463729.54
1-Methylpyrrolinium C5 H9 N 83.07367 167.15422 6.849 27050207.04
1-Methylxanthine C6 H6 N4 O2 166.04913 167.05635 3.662 2223705.101
1-Nitrosopiperidine C5 H10 N2 O 114.07955 115.08683 8.003 23499538.3
1-phenylethan-1-one hydrazone C8 H10 N2 134.08433 152.11815 5.018 16823213.9
1-phenylpropane-1_2-dione C9 H8 O2 148.05236 166.08618 4.702 965896300.4
1-Pyrroline-4-hydroxy-2-carboxylate C5 H7 N O3 129.04259 150.56318 5.631 5196152.685
1-Vinyl-2-pyrrolidone C6 H9 N O 111.06857 112.07596 6.441 9480573.204
2-(3-Carboxy-3-aminopropyl)-L-histidine C10 H16 N4 O4 256.1169 257.12418 7.854 17592470.24
"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline" C17 H18 N2 O2 282.13257 283.13984 6.882 10219805.13
2-(7'-methylthio)heptylmalate C12 H22 O5 S 278.11999 140.0673 7.993 33995717.87
2-(Acetamidomethylene)succinate C7 H9 N O5 187.048 188.05525 7.513 437008.9754
2-(Diethoxymethyl)furan C9 H14 O3 170.09415 171.10142 0.817 136084323
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" C7 H15 N O4 177.09998 178.10735 6.118 1634507.573
2-(Phenylsulfonyl)aniline C12 H11 N O2 S 201.02611 234.05957 5.176 2830924.714
"2,2'-Iminodipropan-1-ol" C6 H15 N O2 133.11031 134.11759 3.943 34785184.53
"2,3-Dimethylquinoxaline" C10 H10 N2 129.05784 159.091625 4.566 30285839.77
"2,4,6-triaminotoluene" C7 H11 N3 137.09525 138.10251 3.538 1548295589
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose" C10 H18 N2 O5 246.12145 247.12869 7.163 3719953.831
"2,4-DIMETHYL-5-VINYLTHIAZOLE" C7 H9 N S 139.04553 172.07902 4.806 3209422.304
"2,6-Diamino-7-hydroxynonanedioic acid" C9 H18 N2 O5 234.12138 276.15519 6.807 2228967.051
"2,7,9-Trimethyl-4H-pyrido[3',2':4,5]thieno[3,2-d][1,3]oxazin-4-one" C12 H10 N2 O2 S 246.05039 247.05767 5.355 43737907.31
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid C7 H11 N O6 S 237.03052 255.06432 7.203 3688258.306
"2-[(3S)-1-(Cyclohexylmethyl)-3-pyrrolidinyl]-5-(1-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole" C17 H25 N5 O 315.20427 316.21155 2.215 355122321.2
"2-[(3S)-1-Benzyl-3-pyrrolidinyl]-1,3-benzothiazole" C18 H18 N2 S 294.11479 295.12206 2.463 99389721.29
2-[(5-chloro-3-pyridyl)oxy]-5-(1H-pyrrol-1-yl)pyridine C14 H10 Cl N3 O 271.0542 272.06147 6.054 6617850.907
"2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine" C15 H16 N2 O 180.09148 241.12925 8.284 168243293.4
2-[4-(tert-butyl)-2-chlorophenoxy]-3-nitropyridine C15 H15 Cl N2 O3 284.09395 307.08315 5.686 8175746.352
2_2'-Iminodipropanoate C6 H11 N O4 161.0687633 172.7514467 5.632 30957700.71
2'_3'-CyclicCMP C9 H12 N3 O7 P 305.04107 306.04816 5.997 163670.0723
2_3-Dimethylmaleate C6 H8 O4 144.0422525 150.544995 5.633 23805027.69
2_5-Dioxopiperazine C4 H6 N2 O2 114.043055 123.563605 3.654 777399271.7
2_6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine C6 H9 N5 O2 183.07561 184.08287 3.586 1644468.549
2_6-Diaminoheptanedioicacid C7 H14 N2 O4 190.09523 191.102505 4.141 60040703.14
2_7-Anhydro-alpha-N-acetylneuraminicacid C11 H17 N O8 291.09514 292.10242 7.495 22518735.76
2172 C23 H29 N5 O 391.2354 392.24266 0.684 5369284.167
2-Amino-1H-benzimidazole C7 H7 N3 133.06402 134.07131 3.928 13493121.33
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid" C7 H13 N O5 191.07922 233.11304 6.819 9416723.222
2-amino-3-({[1-(dimethylamino)-1H-pyrrol-2-yl]methylidene}amino)but-2-enedinitrile C11 H12 N6 120.02104 162.05486 0.696 1417410822
2-Amino-3-methoxybenzoic acid C8 H9 N O3 167.05817 168.06544 1.569 285171028.9
"2-Amino-3-methyl-3H-imidazo[4,5-f]quinoline" C11 H10 N4 198.09017 277.11153 4.953 2179870.379
2-Amino-4-hydroxy-6-hydroxymethyl-7_8-dihydropteridine C7 H9 N5 O2 195.07559 196.082895 3.85 7302141.418
2-Amino-4-methylpyrimidine C5 H7 N3 104.8076375 110.071555 6.312 2014839119
2-Aminoacetophenone;O-Acetylaniline C8 H9 N O 135.06843 136.0757 5.523 2151419.359
2-Aminoacrylate C3 H5 N O2 87.03223 88.03983 6.64 5464392.352
2-Aminophenol C6 H7 N O 109.05223 282.11948 5.396 717136.8002
2-coumarate C9 H8 O3 164.04734 182.08116 5.529 11196850.09
2'-Deoxycytosine C4 H7 N3 97.06456 217.11813 5.636 1481488.042
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" C8 H13 N3 O 167.10579 168.11307 6.574 40734327.11
"2-Ethyl-4,5-dimethylthiazole" C7 H11 N O 125.08411 143.11789 4.796 21117365.93
2-Hydroxy-2_4-pentadienoate C5 H6 O3 114.03211 97.02884 7.457 25858000.44
2-Hydroxy2-methylbutyricacid C5 H10 O3 118.06313 119.07052 5.628 3495717.826
"2-Hydroxyamino-3-methyl-3H-imidazo[4,5-f]quinoline" C11 H10 N4 O 214.08539 215.09266 5.118 2041290.038
2-Hydroxy-N-(2-hydroxyethyl)propionamide C5 H11 N O3 133.07393 134.081215 3.658 15715713.83
2-Hydroxyphenethylamine C8 H11 N O 137.0840367 164.09594 1.729 96190299.05
2-Hydroxypyridine C5 H5 N O 95.03752 78.03424 0.959 2362457.788
2-Isopropyl-6-methoxypyrazine C8 H12 N2 O 152.09491 153.10218 6.89 25167268.5
2-Mercapto-2-methylpentan-4-one C6 H12 O S 132.0609 133.0682 3.899 2107792.763
2-Mercaptoethanol C2 H6 O S 78.01444 79.02173 1.043 45273537297
"2-Methyl-4,5-dihydro-3-furanthiol" C5 H8 O S 116.02973 250.09328 4.781 37605535.65
2-Methyl-6-oxohepta-2_4-dienal C8 H12 O2 140.08379 141.09093 0.767 19820727.14
2-methylbutyrylcarnitine C12 H23 N O4 245.16249 246.16977 4.182 353013567.6
2-Methylcholine C6 H15 N O 117.11569 118.12284 3.356 17848876.74
2-Methylhippuricacid C10 H11 N O3 193.0738 194.08112 0.706 122997019.6
2-Methylnicotinamide C7 H8 N2 O 136.06349 137.07085 0.782 46850850.33
2-Methylserine C4 H9 N O3 119.05828 161.09198 4.332 18361769.89
2'-N-Acetylparomamine C14 H27 N3 O8 365.17943 366.18672 5.004 1556092.367
2-Oxindole C8 H7 N O 133.052715 170.586375 3.652 44817858.55
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate C10 H14 O3 182.09426 183.10153 0.759 26616855.2
"2-phenyl-4H-furo[2,3-h]chromen-4-one" C17 H10 O3 262.06627 263.07355 6.055 11394186.95
2-Phenyl-4-pentenal C11 H12 O 160.08857 161.09584 0.659 25209922.31
2-Phenylethanol C8 H10 O 122.073295 123.080605 0.758 45976129.59
"3-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-thienylcarbonyl)acrylonitrile" C17 H14 N2 O S 294.08629 295.09358 1.519 40949362.79
3-(3_4-Dihydroxypyridin-1-yl)-L-alanine C8 H12 N2 O4 200.07968 218.1135 7.088 9580065.671
3-(Isothiocyanatomethyl)-1H-indole C10 H8 N2 S 188.0407 189.04801 0.727 8832876.759
3-(Pyrazol-1-yl)-L-alanine C6 H9 N3 O2 155.0694667 156.0767433 6.312 584752870.4
"3,4-Dimethyl-5-pentyl-2-furanpropanoic acid" C14 H22 O3 238.15663 239.16391 0.865 182244567.7
"3,5-Dihydroxyphenyl dihydrogen phosphate" C6 H7 O6 P 205.99797 207.00525 8.013 4609825.231
"3,5-Dimethyl-1-phenylpyrazole" C11 H12 N2 172.1 173.10728 0.846 184448615.4
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine C9 H15 N O2 169.11017 170.11745 6.797 9516500.72
"3-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-5-methylisoxazole" C11 H12 N6 O 244.10576 245.11304 6.326 68790046.85
3-[4-(tert-butyl)anilino]-2-(3-thienylcarbonyl)acrylonitrile C18 H18 N2 O S 310.10965 311.11693 3.788 7106658.065
"3-[6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol" C19 H25 F3 N2 O 234.0849 257.07413 5.02 4341745.785
3'_4'_5-Trihydroxy-3_6_7-trimethoxyflavone C18 H16 O8 360.08473 361.09192 4.325 1437515.557
3_4-Dimethoxyphenethylamine C10 H15 N O2 181.11027 182.11757 3.618 5738497.49
3-Amino-2-naphthoic acid C11 H9 N O2 187.06659 188.073865 0.872 384762082.1
"3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione" C7 H10 N2 O2 154.07417 155.08145 6.737 38072823.75
3-Amino-6-chloropyridazine C4 H4 Cl N3 129.00972 130.0169 8.448 14851462.26
3-Aminopropane-1-sulfonic acid C3 H9 N O3 S 139.03028 140.03755 5.578 1743221.664
3-BHA C11 H16 O2 180.11485 181.12213 0.672 41639082.13
3-Butyn-1-al C4 H4 O 68.02645 69.03407 5.527 252483.11
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid C7 H7 N O2 137.047685 138.054955 5.927 21043969.85
3''-Deamino-3''-oxonicotianamine C12 H18 N2 O7 302.11134 303.11841 7.462 3532250.567
3-Dehydrocarnitine C7 H13 N O3 159.08948 160.09675 4.831 1529249.818
3-Dehydroxycarnitine C7 H15 N O2 145.110195 146.11747 2.21 172635072.1
3-Guanidinopropanoate C4 H9 N3 O2 131.069495 132.076775 6.744 811545640.1
"3-Hydroxy-2,4,5-pyridinetrimethanol" C8 H11 N O4 185.06874 186.07602 5.246 12144067.9
3-hydroxy-2-methyl-1H-quinolin-4-one C10 H9 N O2 175.06325 176.07053 4.186 5784978.556
3-Hydroxy-2-methyl-4-pyrone C6 H6 O3 126.03185 127.03907 8.754 3987479.731
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate C12 H23 N O5 261.15743 262.16471 5.777 33185688.46
3-Hydroxy-4-methylanthranilate C8 H9 N O3 167.058365 280.6216 4.983 1850709.96
3-Hydroxycotinine(3HC) C10 H12 N2 O2 192.08982 193.097095 2.001 71348136.75
3-hydroxyoctanoylcarnitine C15 H29 N O5 303.20435 304.21155 4.264 6526994.717
3-Hydroxytetradecanedioic acid C14 H26 O5 274.17769 297.16684 0.908 57320353.58
3-Mercapto-3-methylbutan-1-ol C5 H12 O S 120.06105 121.06833 0.837 125797430.6
3-Methoxytyramine C9 H13 N O2 167.094555 168.101815 3.336 552678370.1
3-Methylcrotonylglycine C7 H11 N O3 157.07382 158.0811 1.774 252033162.8
3-Methylcyclopentene C6 H10 82.07867 100.11249 3.35 74698827.96
3-Methylglutarylcarnitine C13 H23 N O6 289.15217 290.15944 0.76 11631115.63
3-Methylhistamine C6 H11 N3 96.06717 117.58783 4.701 2159889273
3-Methylhistidine C7 H11 N3 O2 169.08503 170.092305 8.318 772513500.3
"3-Methylpyrrolo[2,1-c][1,2,4]triazine" C7 H7 N3 133.064 134.07132 3.612 5312945.845
3-Oxotetradecanoic acid C14 H26 O3 242.18796 243.19523 0.829 81034946.3
3-Ureidoisobutyrate C5 H10 N2 O3 146.06909 147.07637 4.327 17070472.96
4-(beta-Acetylaminoethyl)imidazole C7 H11 N3 O 153.0901267 154.0974 2.195 47646062.82
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL C10 H15 N3 O3 225.11122 226.11849 6.101 6524325.909
"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine" C9 H9 N5 S 219.06185 220.06914 6.326 331130655.5
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol C9 H13 N3 O2 195.100775 196.108145 4.193 14153594.57
4-(trifluoromethyl)nicotinic acid C7 H4 F3 N O2 191.01691 192.02419 6.81 32107095.39
"4,6-Diamino-5-formamidopyrimidine" C5 H7 N5 O 153.065 154.07226 3.653 6891708.119
"4,8-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one" C15 H22 O4 210.603395 289.13911 6.404 198979263.4
"4-[4-(Trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-c]pyridine" C14 H10 F3 N O S 297.04477 298.05205 5.098 4907020.712
4-Acetamido-2-amino-6-nitrotoluene C9 H11 N3 O3 209.07979 210.08706 6.315 8453057.474
4-Acetamidobenzoic acid C9 H9 N O3 179.0588733 185.7416633 0.696 727785074.8
"4-amino-1-(2-furylmethyl)-6-hydroxy-1,2-dihydropyrimidine-2-thione" C9 H9 N3 O2 S 245.02615 246.03343 8.562 6585381.675
4-Amino-2-pyrazin-2-ylpyrimidine-5-carbonitrile C9 H6 N6 215.09046 216.09782 7.187 578398.186
4-Amino-5-hydroxymethyl-2-methylpyrimidine C6 H9 N3 O 139.074505 151.58977 4.372 56917814.04
4-Aminopyridine C5 H6 N2 94.05336 95.06065 6.314 26948298.08
4-Butyloxazole C7 H11 N O 125.08418 126.09146 7.798 42333957.05
4-Coumarylalcohol C9 H10 O2 150.06801 151.07529 3.34 499366254.7
"4-Cyano-N-[(1R,9S)-11-(2-naphthoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide" C30 H24 N4 O3 515.159745 524.6803 7.45 159393667.2
"4-cyclopropyl-6-methoxy-1,3,5-triazin-2-amine" C7 H10 N4 O 166.08541 167.09269 3.655 49050681.97
4-Fluoro-?-pyrrolidinobutiophenone C14 H18 F N O 235.1418 236.14907 6.236 45921865.8
4-Guanidinobutanal C5 H11 N3 O 129.09045 130.09759 6.844 3857321.022
4-Guanidinobutanamide C5 H12 N4 O 144.10107 145.10834 4.761 14420781.7
4-Guanidinobutyric acid C5 H11 N3 O2 145.08506 146.09233 5.728 52099317.17
4-Imidazolone-5-propanoate C6 H8 N2 O3 156.05339 330.14055 5.084 382915.5182
4-Indolecarbaldehyde C9 H7 N O 145.0527 146.05998 4.565 14068512.45
4-Methoxyaniline C7 H9 N O 123.06854 124.07582 4.36 5042409.113
4-Methyl-5-thiazoleethanol C6 H9 N O S 121.68961 144.0476967 0.808 14132965979
4-Methylene-L-glutamate C6 H9 N O4 159.05309 160.06038 7.143 1510757.265
4-Methylene-L-glutamine C6 H10 N2 O3 158.0691 159.07635 6.358 4109401.56
4-methylthiobutanaldoxime C5 H11 N O S 133.05635 134.06419 7.054 3553566.914
4-Oxo-4-(1H-purin-6-ylamino)butanoic acid C9 H9 N5 O3 235.07033 236.0776 5.084 55055940.81
4-oxo-5-phenylpentanoic acid C11 H12 O3 214.0588 215.06607 7.211 114242745.9
"4-phenyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one" C14 H12 N2 O S 215.04695 216.05424 5.049 1354699.549
4-phenylsemicarbazide C7 H9 N3 O 151.07449 152.08176 6.313 84940228.75
4-Undecylbenzenesulfonic acid C17 H28 O3 S 312.17593 313.18328 5.167 4859564.668
4-Vinylpyridine C7 H7 N 105.0578 228.14939 3.664 6299631.376
"5-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-pentyl-4H-1,2,4-triazol-3-ol" C14 H16 Cl F3 N4 O S 380.07167 381.07895 6.493 10307670.29
"5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one" C13 H22 O3 243.18322 244.19052 0.803 77979713.94
"5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one" C6 H8 O4 126.03181 127.03908 8.043 14010886.1
"5,6-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one" C18 H16 O5 334.08726 335.09453 6.066 8281329.789
"5,6-Dimethylbenzimidazole" C9 H10 N2 129.05781 130.06518 0.918 3174728.232
"5,6-diphenyl-2,3-dihydropyrazine" C16 H14 N2 234.11147 235.11875 4.352 13335855.62
"5-[(4-methoxybenzyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione" C10 H11 N3 O S2 275.01554 276.02285 8.564 7558543.548
5_6-Dihydroxy-3-methyl-2-oxo-1_2-dihydroquinoline C10 H9 N O3 191.05819 174.05491 0.731 75135435.61
"5-Allyl-5-sec-butyl-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" C13 H20 N2 O3 252.147145 273.667695 0.705 39878145.89
5-amino-1-phenyl-1H-pyrazole-4-carbonitrile C10 H8 N4 184.07483 185.08211 1.86 48268099.64
5-Amino-4-imidazolecarboxylate C4 H5 N3 O2 127.03835 119.040355 3.7 8700247.227
"5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one" C15 H19 N O4 277.13116 278.13844 0.715 233113109.8
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid C11 H18 O4 214.12037 215.12762 0.832 19676947.58
5-Hydroxyindole-3-acetic acid C10 H9 N O3 191.05807 192.06535 0.943 257923369.3
5-Hydroxykynurenamine C9 H12 N2 O2 180.08972 181.09696 4.371 703164.8203
5-Hydroxymethyl-2-furaldehyde C6 H6 O3 126.031785 127.039075 7.394 26001308.95
5-Hydroxymethyldeoxycytidylate C10 H16 N3 O8 P 337.06716 338.07446 6.081 140695.7878
5-L-Glutamyl-taurine C7 H14 N2 O6 S 254.05707 255.06435 6.809 4377428.904
5-Methoxybenzimidazole C8 H8 N2 O 148.06363 149.07092 0.906 32692062.54
5-Methoxytryptamine C11 H14 N2 O 190.11054 182.60452 2.84 71037622.97
5-Methylcytosine C5 H7 N3 O 125.05903 126.06631 3.762 183059342.8
5-Methyldeoxycytidine C10 H15 N3 O4 241.10604 242.11332 3.749 6043489.177
5-Nitro-o-toluidine C7 H8 N2 O2 152.05847 153.06574 6.552 8572795.676
5-phenylpentanol C11 H16 O 164.12001 165.1273 0.81 107099239.6
5-Phosphonooxy-L-lysine C6 H15 N2 O6 P 242.06659 243.07388 8.118 84744133.06
"6,8-di(tert-butyl)-4-oxo-4H-chromene-2-carboxylic acid" C18 H22 O4 302.14751 303.15479 6.05 1710188.143
6-Acetamido-3-aminohexanoate C8 H16 N2 O3 188.11588 267.13709 4.799 2940640.791
"6-anilino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione" C12 H13 N3 O2 231.1006 232.10788 3.598 8392768.737
6-Deoxy-3-O-methyl-beta-D-galactopyranose C7 H14 O5 178.08404 220.11786 6.095 1739167.836
"6-Isopropylidene-4,4a-dimethyl-7-oxodecahydro-2-naphthalenyl (2E)-3-(methylsulfanyl)acrylate" C19 H28 O3 S 336.1746 337.18188 2.042 2956868.044
6-methyl-4-(morpholinomethyl)-2H-chromen-2-one C15 H17 N O3 259.1206 260.12789 0.722 66145806.13
6-Methylindole C9 H9 N 114.04699 132.08082 4.565 7525378.95
6-methyltetrahydropterin C7 H11 N5 O 181.09632 182.1036 2.959 30095454.76
6-Oxo-pipecolinic acid C6 H9 N O3 143.058175 144.065505 4.325 15881986.33
"7,8-dihydro-8-oxoguanine" C5 H5 N5 O2 167.04426 168.05155 4.839 18587997.28
"7,8-dihydroxanthopterin" C6 H7 N5 O2 181.05991 182.06719 4.326 126887870.7
7-carboxy-7-deazaguanine C7 H6 N4 O3 194.04387 195.05116 0.999 12759806.73
7-deoxyloganetin C11 H16 O4 212.10472 213.11191 0.759 10678251.16
"7-methyl-3-nitroimidazo[1,2-a]pyridine" C8 H7 N3 O2 184.3786367 185.38591 8.347 284213303.4
7-Methylguanine C6 H7 N5 O 165.06497 166.07225 3.363 2460961264
7-Methylguanosine C11 H15 N5 O5 297.1071 298.11438 3.62 6032285.618
8-Amino-7-oxononanoate C9 H17 N O3 187.12058 199.118825 0.93 31854617.9
"8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol" C7 H13 N O4 175.08435 176.09163 6.487 147681609
8-hydroxy-7-methylguanine C6 H7 N5 O2 181.05998 182.06726 3.647 7402773.13
8'-Hydroxyabscisate C15 H20 O5 280.13084 281.13812 0.708 22246419.04
8-Hydroxyalanylclavam C8 H12 N2 O5 216.07446 233.09487 7.17 10947685.92
8-Hydroxyhexadecanedioic acid C16 H30 O5 302.20894 325.19812 0.825 213700582
8-Hydroxyquinoline C9 H7 N O 145.05265 146.05992 0.945 400044278
Acadesine C9 H14 N4 O5 258.09621 259.1035 3.602 8538202.069
Aceclidine C9 H15 N O2 169.110185 170.117465 0.935 65432414.61
Acetohydroxamic acid C2 H5 N O2 75.03267 76.03994 6.447 679353916.8
Acetylcadaverine C7 H16 N2 O 144.126285 156.641565 4.705 980976463.5
Acetylcholine C7 H15 N O2 145.1101867 146.1174633 3.216 2797888820
Acetyl-L-carnitine C9 H17 N O4 203.11563 220.135995 5.876 4237483913
acetyltaurine C4 H9 N O4 S 167.02514 168.03242 4.518 92700686.66
Acetyl-?-methylcholine C8 H17 N O2 159.12587 160.13315 3.777 1727340615
Adenosine C10 H13 N5 O4 267.09677 268.104045 2.839 5351151355
Adenosine 5'-monophosphate C10 H14 N5 O7 P 347.062775 348.07005 6.955 654577691.7
ala-asn C7 H13 N3 O4 203.09055 204.09783 6.955 5494637.186
ala-met C8 H16 N2 O3 S 220.08811 221.09539 6.101 8306023.59
Alanyltryptophan C14 H17 N3 O3 275.12674 276.13405 5.178 3553560.272
Ala-Tyr(Alanyltyrosine) C12 H16 N2 O4 252.11082 253.11812 5.587 538015.7084
Albendazole C12 H15 N3 O2 S 265.08824 266.09552 5.131 19182661.43
Alizarin C14 H8 O4 240.0423 241.04955 5.494 2036104.914
Allopurinol C5 H4 N4 O 136.038445 137.045725 2.998 22540354001
Allyl Cyanide C4 H5 N 67.04244 109.07633 5.497 12753407
alonimid C14 H13 N O3 243.089295 264.609835 0.687 166053270.6
alpha-D-Galactosyl-1_3-beta-D-galactosyl-1_4-N-acetyl-D-glucosamine C20 H35 N O16 545.19528 568.1845 7.155 2164514.763
alpha-D-Xylose1-phosphate C5 H11 O8 P 230.01902 231.02633 7.088 3480311.599
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose C36 H62 O31 990.32612 991.33334 9.169 248045.4938
alpha-Glutamyl-4-hydroxyproline C10 H16 N2 O6 260.101225 261.10873 6.118 4413108.055
alpha-methylstyrene C9 H10 118.07827 119.085715 2.377 162927309.1
Alphaprodine C16 H23 N O2 261.16998 262.17726 4.669 10703691.71
Ambrette musk C12 H16 N2 O5 268.10575 269.11311 6.065 310409.7585
AminoDHQ C7 H11 N O5 189.06366 190.07094 1.621 38235395.78
Ammelide C3 H4 N4 O2 128.03347 137.55402 4.045 54910738.71
Ammeline C3 H5 N5 O 127.04962 128.05682 4.817 1920220.751
AMPA C7 H10 N2 O4 186.06399 187.07127 7.4 3219051.122
Aniracetam C12 H13 N O3 219.08936 220.09664 0.731 4340137267
Anthranil C7 H5 N O 119.03714 152.07056 0.686 19219199.88
Anthranilic acid C7 H7 N O2 137.0476 138.05488 0.856 643042379.8
Apigenin7-O-beta-D-glucoside C21 H20 O10 432.10677 455.09602 6.33 1416639.041
APM C7 H13 N O4 175.0844 176.09168 6.12 1053908.706
Apocynin C9 H10 O3 166.06024 167.06752 5.168 6593561.436
apronalide C9 H16 N2 O2 184.12098 185.12837 4.362 926558.4553
Arg-Glu C11 H21 N5 O5 303.15389 304.16117 8.285 4368003.547
Argininosuccinicacid C10 H18 N4 O6 290.1223 291.12962 7.445 1042704.822
arg-leu C12 H25 N5 O3 287.195295 288.202745 6.756 20742029.1
ARG-PHE C15 H23 N5 O3 321.17982 322.1871 6.723 6383405.496
Arg-Trp C17 H24 N6 O3 360.19055 361.19783 6.443 3964190.53
arg-val C11 H23 N5 O3 273.17979 274.18706 7.47 12744827.97
AS3325000 C3 H5 N O 71.037185 151.594675 5.114 23431310.63
asn-asn C8 H14 N4 O5 246.09625 247.10354 7.66 674708.6966
asn-thr C8 H15 N3 O5 233.101 234.10829 7.215 4466152.859
asn-val C9 H17 N3 O4 231.12178 232.12904 4.32 1938301.742
Asparagine C4 H8 N2 O3 123.54026 124.54763 6.819 89683736.45
Asparaginyl-4-hydroxyproline C9 H15 N3 O5 245.100955 254.621485 4.953 6692162.402
Aspartyl-L-proline C9 H14 N2 O5 230.09014 231.097425 7.165 6161751.563
asp-gln C9 H15 N3 O6 261.096075 262.103135 7.395 12342278.78
Asp-lys C10 H19 N3 O5 261.13222 262.13949 4.363 7628511.283
asp-thr C8 H14 N2 O6 234.08495 276.11877 7.693 5226713.989
Atagabalin C10 H19 N O2 185.14148 203.17536 5.631 120419.3847
Azelaicacid C9 H16 O4 188.1047 189.11195 0.828 33808669.36
azidamfenicol C11 H13 N5 O5 295.09137 318.08057 3.276 77418023.96
Bemegride C8 H13 N O2 155.09458 188.12806 0.935 6493548.62
Benzamidine C7 H8 N2 120.06866 138.10248 5.499 430698910.8
Benzene C6 H6 78.04711 79.05473 4.7 1240478.136
Benzocaine C9 H11 N O2 143.09457 144.10185 5.656 155727474.2
benzofenap C22 H20 Cl2 N2 O3 430.08494 431.09227 8.404 482665.6418
"Benzoyldehydro-2,3-dihydroxy-benzone" C13 H13 N O3 231.08932 232.0966 0.681 272355318.7
beta-Alanyl-L-arginine C9 H19 N5 O3 245.14861 246.15588 8.01 35808812.08
beta-Aspartylleucine C10 H18 N2 O5 246.12142 247.12872 6.016 1231734.523
beta-Glycerophosphoricacid C3 H9 O6 P 172.01366 173.02094 7.016 56986668.12
beta-Ionone C13 H20 O 192.15113 193.1584 0.655 11795600
Bethanidine C10 H15 N3 177.12648 178.13376 2.405 96584655.2
Biopterin C9 H11 N5 O3 237.08597 238.09324 4.505 644032108.6
Biotinamide C10 H17 N3 O2 S 243.10392 244.11124 5.697 3298199.024
Bis(4-ethylbenzylidene)sorbitol C24 H30 O6 305.15731 306.164145 0.708 224610775.2
Bis-D-fructose2'_1:2_1'-dianhydride C12 H20 O10 324.10524 325.11252 7.478 30799422.84
Botrydial C17 H26 O5 310.17771 311.18492 0.716 6254433.123
Butabarbital C10 H16 N2 O3 212.11596 213.12321 6.12 1071573.596
butanethiol C4 H10 S 90.05065 73.04743 5.187 882231.9689
Butenylcarnitine C11 H19 N O4 229.13128 230.13854 5.215 81429638.91
Butobarbital C10 H16 N2 O3 212.11603 196.09677 5.992 3154192.114
Butyryl-L-carnitine C11 H21 N O4 231.14687 232.15415 4.729 361720274.6
BX9286000 C15 H23 N3 O4 309.16853 310.17581 6.664 21624549.23
Cannabidiolicacid C22 H30 O4 358.21396 359.22123 0.928 15044267.53
Capryloylglycine C10 H19 N O3 201.13652 202.1438 0.897 2271813.611
capuride C9 H18 N2 O2 186.13672 187.143995 5.026 41459582.83
Carbocysteine C5 H9 N O4 S 179.02506 180.03234 4.382 243111247
Carbofuran C12 H15 N O3 221.10502 222.11231 0.679 192190483.5
carglumic acid C6 H10 N2 O5 190.05886 191.06614 7.282 2703407.601
Carnosine C9 H14 N4 O3 226.10639 227.11367 8.011 7071932.523
Carnosine(beta-alanyl-L-histidine) C9 H14 N4 O3 226.10645 227.11372 5.989 5508273.26
Catechol;1_2-Dihydroxybenzene C6 H6 O2 110.03691 111.04431 0.774 17181223.15
Chalcone C15 H12 O 208.088 231.07721 6.097 315245.0415
chavicol C9 H10 O 134.07315 135.0804 0.948 13244301.12
Choline C5 H13 N O 103.10005 104.107325 4.445 25654961605
Cholinephosphate C5 H14 N O4 P 183.06599 184.073265 10.188 4878851589
Cholinesulfate C5 H13 N O4 S 183.0565 184.0638 5.221 18728853.2
Cladinose C8 H16 O4 176.1048 177.11202 4.852 1716814.949
Coformycin C11 H16 N4 O5 284.11179 285.11907 8.02 8443079.666
convicine C10 H15 N3 O8 305.0856 306.09287 7.228 2027354.616
Cotinine C10 H12 N2 O 176.09493 194.12878 4.83 6206891.088
Coumarone C8 H6 O 118.04182 151.07531 3.33 1109033690
Creatine C4 H9 N3 O2 131.06944 132.07672 6.202 17561305351
Creatinine C4 H7 N3 O 113.05908 114.06639 3.495 12784835085
Crotono-betaine C8 H15 N O 141.11535 142.12263 3.129 108884121.5
CU5774000 C9 H12 O2 152.08366 153.0909 0.724 31718962.83
Cyclohex-2-enone C6 H8 O 96.057445 184.58432 5.391 14946530.66
"Cyclohexane-1,2-diaminetetraacetic acid" C14 H22 N2 O8 346.13734 347.14462 7.236 3102416.933
Cyclohexylamine C6 H13 N 99.10521 100.11249 3.075 95407962.02
Cytarabine C9 H13 N3 O5 243.08534 244.09263 4.761 264542417.1
Cytidine 5'-diphosphocholine C14 H26 N4 O11 P2 366.080265 489.114285 9.011 52252394.98
Cytidine 5'-monophosphate (hydrate) C9 H14 N3 O8 P 323.05151 324.05879 8.251 5797414.806
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine C9 H13 N3 O5 243.08527 244.09247 7.53 1866802.595
Cytosine C4 H5 N3 O 105.36802 112.05082 3.931 927441545.4
D-(-)-Aspartic acid C4 H7 N O4 133.03754 134.04479 7.617 101643222.7
D-(+)-Pyroglutamic Acid C5 H7 N O3 129.042585 130.04992 6.642 3376557511
D-(+)-Tryptophan C11 H12 N2 O2 204.08976 205.09705 4.569 816935441.1
D-2-Amino-hexano-6-lactam C6 H12 N2 O 128.09497 145.11536 4.891 41741036.67
D-Ala-D-Ala C6 H12 N2 O3 160.0847167 161.0919833 4.036 52019201.44
Dambonitol C8 H16 O6 208.0945 209.10179 5.28 183507140.8
D-Arginine C6 H14 N4 O2 174.11166 175.11894 9.028 47964119.97
DD9275000 C8 H8 N2 132.06874 133.076035 0.625 763850644.1
Deoxycytidine C9 H13 N3 O4 227.0904 228.097675 3.935 153215695.2
Deoxyguanidinoproclavaminicacid C9 H16 N4 O3 228.12214 229.1294 6.923 10572836.36
D-Erythrose4-phosphate C4 H9 O7 P 200.00848 201.01576 6.125 7795431.307
Dethiobiotin C10 H18 N2 O3 214.13158 215.13888 6.204 7562833.196
Dexamisole C11 H12 N2 S 204.07201 205.07929 0.706 2838244478
Dezaguanine C6 H6 N4 O 150.05406 168.08788 4.651 5698458.164
D-glycero-D-manno-Heptose1-phosphate C7 H15 O10 P 290.03966 291.04695 5.16 1504528.97
di(3-pyridyl) 5-(tert-butyl)isophthalate C22 H20 N2 O4 376.13797 377.14524 3.817 125989739.8
Difenoxurone C16 H18 N2 O3 286.12877 287.13605 5.661 3282079.381
Difloxacin C21 H19 F2 N3 O3 399.13749 400.14468 6.502 813254.1923
Dihydrothymine C5 H8 N2 O2 128.0587167 129.0659467 4.036 145752688
"Dimethyl 4-methyl-5-phenyl-1H-pyrrole-2,3-dicarboxylate" C15 H15 N O4 273.0998 274.10707 0.764 84589001.58
Dimethylaminopropionylphenothiazine C17 H18 N2 O S 298.1137 299.12098 0.709 62473337.74
dinotefuran C7 H14 N4 O3 202.10654 244.14035 5.937 2621156.505
DL-Arginine-6C13 [13]C6 H14 N4 O2 180.13159 181.13887 7.74 4696373917
DL-Glutamine C5 H10 N2 O3 146.06907 147.07632 6.644 4373464593
DL-Phenylalanine-6C13 C3 [13]C6 H11 N O2 171.09894 172.10621 4.699 5741937325
DL-Serine-13C3 [13]C3 H7 N O3 108.05299 109.06026 6.658 159998418.3
DL-Tryptophan C11 H12 N2 O2 226.07163 227.0789 4.628 18365937.67
D-myo-Inositol1_2-cyclicphosphate C6 H11 O8 P 242.018995 243.026305 7.345 26943263.7
D-O-Phosphoserine C3 H8 N O6 P 185.00887 186.01615 8.106 6701517.19
D-Phenylalanine C9 H11 N O2 165.07886 166.086135 0.683 16787101011
D-Pipecolicacid C6 H11 N O2 129.07898 138.09284 3.318 6353847201
D-Proline C5 H9 N O2 115.0635 129.7462567 5.855 339859589.7
D-Serine C3 H7 N O3 105.042705 106.050215 6.642 56999306.09
E-64 C15 H27 N5 O5 357.1995 358.20678 4.773 262192311.8
Ecgonine C9 H15 N O3 185.10514 186.11242 5.253 19948061.93
Ecgoninemethylester C10 H17 N O3 199.12055 200.12799 5.14 1287748.432
Ectoine C6 H10 N2 O2 142.07416 159.094545 3.791 35707718.89
N^5^-formyl-N^5^-hydroxy-L-ornithine C6 H12 N2 O4 176.07969 177.08696 7.028 6287933.552
Edrophonium C10 H16 N O 166.12256 230.13859 4.817 512188.3613
Efloxate C19 H16 O5 324.09875 325.10619 7.117 1225572.075
Eglumetad C8 H11 N O4 185.06873 186.076 8.025 5925508.024
EGTA C14 H24 N2 O10 380.14476 381.15217 4.725 2313178.318
EJ4025000 C8 H18 N2 O 158.14187 159.14914 7.54 20220601.95
Elaeokanine C C12 H21 N O2 211.15697 212.16423 0.82 30690836.49
Enrofloxacin C19 H22 F N3 O3 359.16412 360.1714 3.662 99816155.61
Epinephrine(OrL-Adrenaline) C9 H13 N O3 183.0894633 172.08971 0.677 16787548744
EPK C16 H28 N4 O6 190.6029925 238.13533 3.665 26867694.1
epsilon-(gamma-Glutamyl)-lysine C11 H21 N3 O5 275.14791 276.15518 6.803 2228967.051
Ethanal tetramer C8 H16 O4 176.10476 177.11209 0.928 11187267.66
ethyl 2-[(4-methyl-2-oxo-2H-chromen-8-yl)oxy]acetate C14 H14 O5 184.07476 263.09595 3.857 12551530.13
"ethyl 2-amino-8H-indeno[2,1-b]thiophene-3-carboxylate" C14 H13 N O2 S 259.06796 260.07524 4.629 9383726.488
ethyl 4-amino-2-[(3-nitro-2-pyridyl)thio]pyrimidine-5-carboxylate C12 H11 N5 O4 S 321.047245 322.05452 4.883 53473917.41
Ethylcyclopentenolone C7 H10 O2 126.06821 127.07544 0.783 12902067.47
fagomine C6 H13 N O3 147.08956 148.09677 5.899 6453517.182
flavylium C15 H11 O 207.08139 208.08867 6.118 733878.4018
Flucythrinate C26 H23 F2 N O4 451.15774 452.16502 7.63 457010.2085
formyl-isoglutamine C6 H10 N2 O4 174.064015 175.0713 4.557 35955082.22
fosfocreatinine C4 H8 N3 O4 P 193.02537 194.03265 9.163 728193.3881
Fructoselysine C12 H24 N2 O7 308.15801 309.16528 8.701 23605734.49
Furfural;Furan-2-carbaldehyde C5 H4 O2 96.021528 97.028834 6.515 38266173.75
gamma-Glutamyl-gamma-aminobutyraldehyde C9 H16 N2 O4 216.110845 217.118125 5.638 7474782.142
gamma-Glutamyl-gamma-aminobutyraye C9 H16 N2 O5 232.10574 233.11303 6.44 16773887.42
gamma-Glutamyl-gamma-glutamylglutamic acid C15 H23 N3 O10 405.13805 406.14534 7.494 8009489.412
gamma-Glutamyl-S-methylcysteine C9 H16 N2 O5 S 264.07779 265.08507 7.156 14389999.5
gamma-L-Glutamyl-L-cysteinyl-beta-alanine C11 H19 N3 O6 S 321.09916 322.10646 6.865 1652638.993
gamma-L-Glutamylputrescine C9 H19 N3 O3 217.14252 218.1498 6.889 12920274.61
GDP-alpha-D-mannose C16 H25 N5 O16 P2 605.07663 606.08394 8.762 718979.4291
Geranylpyrophosphate C10 H20 O7 P2 314.06815 315.07543 4.835 2439904.395
Ggamma-L-Glutamyl-L-glutamicacid C10 H16 N2 O7 276.09555 277.10284 7.428 6190879.307
Glibornuride C18 H26 N2 O4 S 366.15759 367.16487 0.997 211240392
Glu-ala C8 H14 N2 O5 218.09017 219.09745 7.166 5011541.39
glu-asp C9 H14 N2 O7 262.079905 274.07815 5.997 3605699.471
Glucose 1-phosphate C6 H13 O9 P 260.029505 261.03679 7.709 68765662.6
Glu-Gly C7 H12 N2 O5 204.07463 205.08191 7.514 15621345.88
glu-ser C8 H14 N2 O6 234.084995 235.09231 7.223 12279821.53
Glutarylcarnitine C12 H21 N O6 275.13663 276.14391 6.142 34590047.35
Glutathione C10 H17 N3 O6 S 307.08351 308.09078 7.461 40788289.21
glu-thr C9 H16 N2 O6 248.10066 249.10795 7.44 14581910.82
Gly-Arg C8 H17 N5 O3 231.13297 232.14024 8.293 4899698.429
Glycerophosphoglycerol C6 H15 O8 P 246.05023 247.05754 6.435 18528902.16
Gly-DL-Phe C11 H14 N2 O3 222.100325 214.102325 3.632 36316321.42
Gly-Pro(Glycylproline) C7 H12 N2 O3 172.08478 173.09208 6.85 6867532.302
GMP;5'-GMP;Guanosine5'-monophosphate C10 H14 N5 O8 P 363.05755 364.06482 7.529 131980095
Guanadrel C10 H19 N3 O2 213.14775 214.15484 6.052 241226.5068
Guanine C5 H5 N5 O 147.2657111 197.1828122 4.176 8554532265
Guanosine C10 H13 N5 O5 283.09134 284.09861 4.937 847523175.3
Gynocardin C12 H17 N O8 303.09555 304.10281 4.177 16438671.96
Heliotrine C16 H27 N O5 313.188625 314.19585 0.933 85423445.79
hercynine C9 H15 N3 O2 197.116365 198.12364 5.63 10466081.45
Hexanoylcarnitine C13 H25 N O4 259.17819 260.18547 3.859 35128002.3
Hexanoylglycine C8 H15 N O3 173.10516 174.11244 5.521 3536567.825
Hexatriyne C6 H2 74.01594 75.02335 0.682 5475633.795
Hexylamine C6 H15 N 101.12078 102.12806 3.236 15823204137
Histidylglycine C8 H12 N4 O3 212.0908 213.09807 8.042 3216311.557
Histidylphenylalanine C15 H18 N4 O3 302.13754 303.14481 1.101 45421832.65
HO-dPEG8-OH C16 H34 O9 370.21981 388.25363 0.991 561722611.8
Homoanserine C11 H18 N4 O3 254.13767 255.14494 7.063 7619609.08
Homoarginine C7 H16 N4 O2 188.12723 189.1345 7.689 9527499.592
Hydantoin-5-propionate C6 H8 N2 O4 172.04836 197.581995 7.266 3145968.893
Hydroxyhexanoycarnitine C13 H25 N O5 275.173065 276.18034 5.005 15813210.92
Hypotaurine C2 H7 N O2 S 109.02008 110.02735 6.124 7102511.277
Hypoxanthine C5 H4 N4 O 127.245678 137.04575 3.655 6371840289
β-D-Ribofuranosylcreatine C9 H17 N3 O6 263.11153 264.118805 6.664 81308946.89
γ-Glu-Gly C7 H12 N2 O5 204.0745 205.08189 7.173 4211345.024
ile-his C12 H20 N4 O3 268.1533 269.16057 6.44 15105820.12
Imagabalin C9 H19 N O2 173.14155 174.148825 2.046 56720899.01
Imetit C6 H10 N4 S 170.06266 171.06993 6.843 63505584.51
Imidazol-5-yl-pyruvate C6 H6 N2 O3 154.03774 172.07157 7.064 20601886.79
Imidazole-4-acetaldehyde C5 H6 N2 O 110.048145 131.568695 4.03 169301056.1
Imidazoleaceticacid C5 H6 N2 O2 126.04305 127.05033 6.445 15340497.86
Iminoerythrose4-phosphate C4 H10 N O6 P 199.02453 237.98765 5.623 627613.981
Imipenem C12 H17 N3 O4 S 299.09377 300.10105 5.979 2006137.153
Indane C9 H10 118.07829 119.08558 0.709 36192467.63
Inosine C10 H12 N4 O5 268.08046 269.08771 4.08 859659448.1
Inosinic acid C10 H13 N4 O8 P 348.04681 349.05408 7.146 62873011.68
Iproniazid C9 H13 N3 O 179.10583 180.1131 3.833 1939436.276
ISOFENPHOS C15 H24 N O4 P S 345.11705 368.10626 7.209 136348.8742
Isoleucine - 6C13 [13]C6 H13 N O2 137.11466 138.12194 5.184 7000660421
Isoniazid C6 H7 N3 O 137.05888 138.06616 4.28 5125647.298
Istamycin C1 C19 H37 N5 O6 431.272655 432.27993 1.001 734193427.8
Kahweofuran C5 H7 N O 97.05294 115.08686 7.974 23499538.3
Kanosamine C6 H13 N O5 179.080585 180.087865 1.75 91223952.78
KJ9800000 C18 H39 O7 P 398.24258 399.24985 0.664 104576194.4
Kyotorphin C15 H23 N5 O4 337.17463 338.1819 7.138 4447318.648
L(-)-Carnitine C7 H15 N O3 161.10505 162.11232 6.438 6268432776
L-(-)-Methionine C5 H11 N O2 S 132.02448 150.05831 5.365 22342065.61
L-(+)-Arginine C6 H14 N4 O2 165.59831 166.60562 7.739 1221923240
L-(+)-Citrulline C6 H13 N3 O3 175.09561 176.10288 6.825 513717757.3
L-2-Methyltryptophan C12 H14 N2 O2 218.10546 219.11275 3.615 6854748.796
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine C10 H16 N4 O5 272.11181 273.11908 7.975 2312697.916
L-Carnitinamide C7 H16 N2 O2 160.1211175 161.1283925 5.083 467174499.2
L-Cystathionine C7 H14 N2 O4 S 222.06727 223.07455 8.336 46369022.37
lepidine C10 H9 N 143.07348 144.08076 2.84 19061952.51
L-Ergothioneine C9 H15 N3 O2 S 229.08835 230.09568 5.984 5278458.787
Leu-arg C12 H25 N5 O3 287.19546 288.20276 6.939 14676399.52
Leucinamide C6 H14 N2 O 130.1106 172.14435 5.072 4571852.124
Leucylasparagine C10 H19 N3 O4 245.1373 246.14458 6.128 2010417.012
Leucyl-leucyl-norleucine C18 H35 N3 O4 357.26235 358.26962 3.663 2191167.507
Leucylproline C11 H20 N2 O3 214.4717767 229.15457 5.924 140074810.5
Leucyltryptophan C17 H23 N3 O3 317.17365 318.18093 4.035 13951957.08
leu-gln C11 H21 N3 O4 259.15302 260.16032 6.03 1730624.56
leu-his C12 H20 N4 O3 268.15328 269.16056 7.039 2301564.732
leu-lys C12 H25 N3 O3 259.18941 260.1967 7.925 10295889.68
leu-phe C15 H22 N2 O3 278.16282 279.1701 3.729 35829877.35
Leu-Pro(Leucyl-Proline) C11 H20 N2 O3 228.14726 229.15454 5.227 11295919.71
Leu-Val C11 H22 N2 O3 230.16293 231.1702 7.032 47957431.23
Levetiracetam C8 H14 N2 O2 170.10547 171.11272 5.849 24083027.41
L-gamma-Glutamyl-L-leucine C11 H20 N2 O5 260.1370267 261.1443167 6.003 29865131.77
L-gamma-Glutamyl-L-valine C10 H18 N2 O5 246.12143 247.12871 6.435 12797605.02
L-Glutamic acid C5 H9 N O4 141.37755 142.38489 6.819 2559330288
L-Glutaminyl-L-proline C10 H17 N3 O4 243.12176 244.12905 6.934 7063431.222
L-Glutathione oxidized C20 H32 N6 O12 S2 612.15149 307.08296 9.066 45146445.18
L-Histidine C6 H9 N3 O2 155.069405 156.076675 8.209 17649156932
L-Homocitrulline C7 H15 N3 O3 189.1122 401.21404 6.68 5455100.581
L-Hypoglycin C7 H11 N O2 141.078965 158.099345 3.955 15734248.21
lidamidine C11 H16 N4 O 220.13229 221.13957 3.952 7192151
Linamarin C10 H17 N O6 247.10544 248.11272 7.391 12222139.17
L-Indospicine C7 H15 N3 O2 173.11639 174.12366 4.95 23491792.51
Lisofylline C13 H20 N4 O3 280.153345 281.160615 3.555 7304326.517
L-isoglutamine C6 H12 N2 O2 144.08984 167.07905 6.085 13160462.68
L-Kynurenine C10 H12 N2 O3 208.08464 226.11847 6.101 6524325.909
L-Lysine C6 H14 N2 O2 146.10549 147.11273 7.956 397935281.4
L-MethionineS-oxide C5 H11 N O3 S 165.04592 166.0532 6.842 338349506.8
Lobelanine C22 H25 N O2 335.18808 336.19536 0.971 3261070.712
Lofepramine C26 H27 Cl N2 O 418.18085 419.18813 7.147 473333.6384
Loganin C17 H26 O10 390.15113 413.14035 6.856 858238.6347
L-Pyroglutamic acid C5 H7 N O3 129.0426 138.56316 7.466 74851150.23
L-Saccharopine C11 H20 N2 O6 276.1327 277.13917 8.336 9948402.554
L-serine phosphoethanolamine C5 H13 N2 O6 P 228.05097 229.05826 8.11 38593978.8
L-Threonine C4 H9 N O3 110.54516 120.065715 6.439 431530118.5
L-Tryptophanamide C11 H13 N3 O 203.10582 204.11319 3.929 3337285.989
L-Tyrosine C9 H11 N O3 181.07386 182.08115 5.531 11196850.09
L-Tyrosinemethylester C10 H13 N O3 195.08953 196.09681 5.993 3154192.114
LU3453000 C4 H4 O2 84.02158 85.02885 5.882 17683340.99
lycopsamine C15 H25 N O5 299.17296 300.18023 0.773 12465662.65
"LYSINOALANINE, (S,R)-" C9 H19 N3 O4 233.13738 234.14472 8.437 1135705.223
lys-leu C12 H25 N3 O3 259.18943 260.196705 6.906 10804926.41
Lys-phe C15 H23 N3 O3 293.173725 294.181035 6.728 12272193.59
Lys-Pro C11 H21 N3 O3 243.15803 276.19152 8.259 14397090.56
lys-thr C10 H21 N3 O4 247.1531 248.16038 5.044 1829061.911
Lysylvaline C11 H23 N3 O3 245.17374 246.18102 5.464 3879070.922
Macarpine C22 H18 N O6 392.11194 393.11922 6.891 2868518.257
Maleamate C4 H5 N O3 115.02707 116.034455 7.633 20811777.02
Maleimide C4 H3 N O2 97.01671 106.537275 3.654 8001568.983
Maltotetraose C24 H42 O21 666.22133 667.22854 8.141 1304100.449
Medroxalol C20 H24 N2 O5 372.16815 373.17543 0.694 227958102.2
Melagatran C22 H31 N5 O4 429.23592 430.2432 0.97 21086816.79
Metanephrine C10 H15 N O3 197.10509 198.1124 3.694 5720319.847
met-arg C11 H23 N5 O3 S 305.15189 306.15917 7.217 1959528.167
Methionylleucine C11 H22 N2 O3 S 262.134885 263.14216 4.362 10535896.52
Methohexital C14 H18 N2 O3 262.1314 263.13869 4.921 1589774.764
"methyl 3,5-ditert-butyl-4-hydroxybenzoate" C16 H24 O3 264.17224 265.1795 0.783 86470999.22
Methyl-3-aminobenzoate C8 H9 N O2 151.06327 152.07056 7.109 20992824.76
Methylazoxymethanol C2 H6 N2 O2 90.04296 132.0768 6.66 1126243548
Methylfarnesoate C16 H26 O2 250.19297 251.20024 0.782 379269979.9
Methylimidazoleacetic acid C6 H8 N2 O2 140.05851 141.06579 6.358 143057021.2
metominostrobin C16 H16 N2 O3 284.11576 285.12305 0.693 107006006.8
Metronidazole C6 H9 N3 O3 171.06452 289.108405 7.057 28611376.2
met-thr C9 H18 N2 O4 S 250.09852 251.10581 3.771 2120202.837
MFCD00020424 C18 H20 N2 O3 312.14711 313.15439 3.714 6796006.848
MFCD00025555 C9 H18 N2 O3 202.1316967 205.474915 4.049 121277547.9
MFCD00037215 C8 H14 N2 O5 218.09018 219.09746 6.936 14398300.55
MFCD00153469 C12 H23 N O3 229.16761 230.17493 0.828 14452773.43
Milrinone C12 H9 N3 O 195.057275 196.06455 5.163 20175845.6
moroxydine C6 H13 N5 O 171.11189 172.11917 3.494 40639911.08
Myristamide C14 H29 N O 227.22475 228.23202 1.385 30416193.38
N-(2-Cyanoethyl)-L-glutamine C8 H13 N3 O3 199.09559 200.10288 6.867 4507286.485
"N(6),N(6)-Dimethyladenine" C7 H9 N5 163.08579 164.09307 3.589 8599786.978
N-(6-Aminohexanoyl)-6-aminohexanoate C12 H24 N2 O3 244.178545 245.185825 4.103 58168087.48
N(alpha)-Benzyloxycarbonyl-L-leucine C14 H19 N O4 265.13113 266.13841 4.14 166148432.3
"N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide" C10 H21 N3 O2 215.16326 216.17054 3.751 2538164.383
"N,N-Dihydroxy-L-valine" C5 H11 N O4 149.06939 299.14607 5.082 11515106.23
"N,N-dimethyl-9H-purin-6-amine" C7 H9 N5 163.08574 164.09302 3.955 1361718728
"N,N-Dimethyl-N-phenylurea" C9 H12 N2 O 164.09493 165.1022 3.766 1297702.192
"N-[2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)vinyl]-N,N-dimethylamine" C9 H14 N4 O2 189.598305 190.6056 3.69 12036039.74
"N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide" C18 H21 N O5 331.1414 332.14885 0.695 10017047.9
N5-Hydroxy-L-ornithine C5 H12 N2 O3 148.0847 171.07394 5.986 1623461.636
N6-(5-Oxo-D-isoleucyl)-L-lysine C12 H23 N3 O4 273.1685 274.17588 3.763 2054981.914
"N6,N6-Dimethyllysine" C8 H18 N2 O2 174.13677 175.14405 8.071 152217000.7
"N1-(3-Pyridylmethyl)-3-(3,4-dichlorophenyl)acrylamide" C15 H12 Cl2 N2 O 306.03632 307.04359 4.276 24727392.43
N1-(4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden)-2-chloroaniline C15 H17 Cl N2 S 292.07669 293.08396 6.679 4582834.103
N1-Acetyl-5-methoxykynuramine C12 H16 N2 O3 236.1159 237.12318 5.263 7612401.421
N1-Acetylspermidine C9 H21 N3 O 187.16839 188.17567 7.512 13999677.99
N2-(D-1-Carboxyethyl)-L-lysine C9 H18 N2 O4 218.126516 229.935414 3.71 27654171.3
N2-Acetyl-L-aminoadipate C8 H13 N O5 203.07928 204.08661 3.606 28874202.06
"N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine" C8 H15 N3 S 185.09522 186.1025 2.254 8565331.655
N2-Succinyl-L-arginine C10 H18 N4 O5 274.12738 275.13466 7.398 11146473.51
N3-(2-morpholinophenyl)-2-oxo-2H-chromene-3-carboxamide C20 H18 N2 O4 350.12364 351.13092 4.785 2116753.35
"N3,N4-Dimethyl-L-arginine" C8 H18 N4 O2 202.1429 203.15018 7.468 188529372.6
N5-(L-1-Carboxyethyl)-L-ornithine C8 H16 N2 O4 204.110905 216.10913 3.914 5278560.603
N5-Ethyl-L-glutamine C7 H14 N2 O3 174.1004233 175.1077067 3.789 15857413.67
"N6,N6,N6-Trimethyl-L-lysine" C9 H20 N2 O2 188.15238 189.15966 8.616 103394464.6
NAB C10 H13 N3 O 191.10575 192.11302 3.878 25574093.7
N-Acetyl-beta-D-glucosaminylamine C8 H16 N2 O5 220.10579 221.11306 6.82 15348488.59
N-Acetyl-D-galactosamine C8 H15 N O6 221.08982 244.07901 5.259 55510678.69
N-Acetyl-D-quinovosamine C8 H15 N O5 205.09484 247.12865 6.431 12797605.02
N-Acetylglutamine C7 H12 N2 O4 188.079675 248.607085 7.066 4982887.194
N-Acetylhistamine C7 H11 N3 O 153.09011 154.09737 4.361 13598153.2
N-Acetyl-L-citrulline C8 H15 N3 O4 217.10616 218.11344 7.087 9580065.671
N-Acetyl-L-glutamate5-semialdehyde C7 H11 N O4 173.06868 191.1025 6.52 17490679.72
N-Acetyl-L-histidine C8 H11 N3 O3 197.0799 198.087175 6.313 8052583628
N-Acetyl-L-methionine C7 H13 N O3 S 191.06151 192.06878 2.046 34173576.61
N-Acetyl-L-phenylalanine C11 H13 N O3 207.08935 208.09663 0.696 4563284450
N-Acetylneuraminic acid C11 H19 N O9 316.4330733 317.4402267 7.615 45204593.39
N-Acetylornithine C7 H14 N2 O3 174.10039 175.10767 6.438 207476358.3
N-Amidino-L-aspartate C5 H9 N3 O4 175.05925 176.06653 7.492 24792937.69
Naphthalen-2-amine C10 H9 N 143.07348 144.08076 4.564 5607746.953
N-Butyryl-L-homoserinelactone C8 H13 N O3 171.089415 172.09669 0.921 5697680.322
Neopterin C9 H11 N5 O4 253.08087 276.0701 5.09 144682947.5
Neuraminicacid C9 H17 N O8 267.09658 268.10386 4.974 6010924.368
N-glycoloyl-D-mannosaminolactone C8 H13 N O7 235.07034 236.07762 3.576 6689741.888
n-Hexanamide C6 H13 N O 115.0999367 116.1072167 3.391 291287202.1
Nicotianamine C12 H21 N3 O6 303.14271 304.14998 7.45 14627199.55
Nicotinamide C6 H6 N2 O 122.048115 123.05539 0.96 4641059166
Nicotinamide adenine dinucleotide (NAD+) C21 H27 N7 O14 P2 663.1087 664.11601 7.973 17248666.17
Nipradilol C15 H22 N2 O6 326.14871 327.15596 3.216 4385158.78
Nitrosoheptamethyleneimine C7 H14 N2 O 142.11061 143.11788 4.052 14766735.9
N-Methylhistamine C6 H11 N3 119.4199067 120.4272367 6.157 213908499.8
N-Methylphenylethanolamine C9 H13 N O 151.09962 152.10689 2.166 6740018.014
N-Methylpyridinium C6 H7 N 93.05782 228.1494 3.762 6299631.376
N-Methylpyrrolidone C5 H9 N O 99.06853 117.10245 5.18 52664283.19
N-NITROSOMETHYLVINYLAMINE C3 H6 N2 O 86.04796 214.12969 5.575 1573827.449
NNN C9 H11 N3 O 177.0901 178.09747 3.746 3207424.893
Norepinephrine(Noradrenaline) C8 H11 N O3 169.07379 170.08106 5.119 21862047.79
norhaman C11 H8 N2 168.06865 169.07593 1.491 14877987.79
NP-003469 C16 H10 O7 296.02707 297.03435 7.51 3517993.94
NP-008563 C16 H28 O4 266.18783 267.19511 0.802 555437429
NP-008993 C18 H34 O4 296.23483 297.24211 0.838 56349701.25
NP-012972 C14 H24 O3 240.17233 241.1796 0.758 344632993
NP-015114 C11 H19 N O6 185.584105 262.12824 6.531 69736345.24
NP-015145 C14 H13 N O2 249.07236 250.07964 6.056 25285889.27
NP-020240 C14 H20 O3 237.60815 259.128695 6.089 8166887.652
NP-020418 C15 H28 O3 206.16686 207.17416 0.828 67919830.34
NP-021844 C12 H24 O5 270.14378 271.15106 6.118 14196468.95
N-Phenylacetyl pyroglutamic acid C14 H15 N O3 245.10495 278.13843 0.712 233113109.8
N-Propionylmethionine C8 H15 N O3 S 205.07793 206.08521 7.515 1069555.725
n-Ribosylhistidine C11 H17 N3 O6 287.11157 288.11876 7.467 565573.0261
N-Ribosylnicotinamide C11 H14 N2 O5 254.09009 255.09736 5.538 322903937.3
N-Tridecanoylglycine C15 H29 N O3 271.21428 272.22157 0.754 19862512.35
O-heptanoylcarnitine C14 H27 N O4 273.19367 274.20094 3.723 3052373.632
ON1225000 C8 H12 O4 172.07352 173.0808 0.9 43873174.16
Onapristone C29 H39 N O3 449.29081 450.29811 5.19 10604240.83
O-propenoyl-D-carnitine C10 H17 N O4 215.11561 248.1491 5.95 175464429.2
Ornithine C5 H12 N2 O2 123.576795 116.07085 8.002 176905606
Orthophosphate H3 O4 P 97.97728 98.98459 7.729 29934486.04
Ovothiol A C7 H11 N3 O2 S 201.057065 202.064345 6.908 1294023087
Oxibendazole C12 H15 N3 O3 249.11077 250.11804 0.658 122890876.5
Pantetheine C11 H22 N2 O4 S 278.12969 279.13695 0.951 37599077.36
Pantothenicacid(VitaminB5) C9 H17 N O5 219.11052 220.117795 2.392 1887098143
PEG n10 C20 H42 O11 475.2988 476.30608 1.014 607693408
PEG n11 C22 H46 O12 519.32499 520.332265 1.028 508889860.1
PEG n12 C24 H50 O13 563.35119 564.35847 1.036 447218047.7
PEG n13 C26 H54 O14 607.37731 608.38459 1.078 253206650.8
PEG n6 C12 H26 O7 282.1675333 288.85032 0.975 2365592346
PEG n7 C14 H30 O8 326.19371 344.22754 0.983 767738974.5
PEG-4 C8 H18 O5 194.11532 195.12258 0.967 828838559.8
phe-gln C14 H19 N3 O4 293.13728 294.14455 6.749 1415318.879
Phenacetin C10 H13 N O2 147.06833 148.07561 3.668 566323.6747
Phenazone C11 H12 N2 O 188.09488 189.10215 3.74 3598552.275
Pheneturide C11 H14 N2 O2 206.10544 207.112725 3.659 14106140.35
Phenylacetaldehyde C8 H8 O 120.05765 121.06496 3.627 7714219.4
Phloionolic acid C18 H36 O5 332.25582 333.26309 0.858 30601590.42
Phosphonoacetaldehyde C2 H5 O4 P 123.99238 124.99965 7.323 15902867.5
Pilocarpine C11 H16 N2 O2 208.12105 217.641595 3.945 22344238.41
Piperidine C5 H11 N 85.08942 118.12285 3.774 403982135.5
Piperonylonitrile C8 H5 N O2 147.03194 148.03922 0.696 45797318.13
Pirbuterol C12 H20 N2 O3 240.14719 241.15447 6.03 88673776.92
Pirimicarb C11 H18 N4 O2 238.14246 239.14989 5.487 766581.5844
PKF118-310 C7 H7 N5 O2 193.05994 194.06721 3.608 6648552.634
PLK C17 H32 N4 O4 356.2421 179.12835 8.562 85835591.71
Precocene II C13 H16 O3 220.10981 221.11706 0.93 8192076.89
Primidolol C17 H23 N3 O4 333.16845 334.17573 5.215 30530650.67
prinoxodan C13 H14 N4 O2 258.11148 259.11875 3.408 272260582.8
procainamide C13 H21 N3 O 235.16821 274.13136 5.537 4025015.78
Proclavaminicacid C8 H14 N2 O4 202.09522 203.1025 5.016 8850797.68
Prolinamide C5 H10 N2 O 105.56623 155.0998 5.477 12120329.16
Propionylcarnitine C10 H19 N O4 217.13133 218.13858 5.335 155993630
Propofol C12 H18 O 178.1357 179.143 4.804 1192779.695
Pro-Pro C10 H16 N2 O3 212.11595 213.12323 6.706 21377361.5
Pseudouridine C9 H12 N2 O6 244.0693 262.10308 7.391 7003382.049
Putrescine C4 H12 N2 79.58739 72.081465 7.659 50623303.47
PV8 C17 H25 N O 194.392045 260.196655 8.121 26873604.25
Pyridinoline C18 H28 N4 O8 428.19046 429.19774 7.482 270794.9811
Pyridoxal C8 H9 N O3 167.05724 398.12894 7.399 1254019.091
Pyridoxamine C8 H12 N2 O2 168.08981 169.09709 7.133 55324559.48
Pyrimidine C4 H4 N2 80.037565 122.07136 1.21 165982210.8
Pyrrole C4 H5 N 67.04245 109.07624 6.11 47380282.76
Queuine C12 H15 N5 O3 277.11725 278.12455 5.68 35117013.37
"quinoxaline-2,3-dithiol" C8 H6 N2 S2 193.9956 195.0029 7.047 28589524.58
Rilmenidine C10 H16 N2 O 180.12617 181.13344 3.438 12572888.33
Rishitin C14 H22 O2 222.16174 223.16902 0.832 123810583
Ro 20-1724 C15 H22 N2 O3 278.16278 279.17006 4.072 14569099.32
robustine C12 H9 N O3 215.05802 248.0915 0.703 17630147.23
S-(2-Methylbutanoyl)-dihydrolipoamide C13 H25 N O2 S2 291.13283 292.14011 4.817 9810301.492
S-Acetylthioethanolamine C4 H9 N O S 119.04079 198.06204 5.109 4861219.395
S-Adenosylhomocysteine C14 H20 N6 O5 S 384.12122 385.1285 6.652 39058691.67
S-Adenosylmethionine C15 H22 N6 O5 S 398.136945 399.144215 8.773 75661172.71
Salsolinol C10 H13 N O2 179.09452 180.10179 1.714 59848776.43
S-Aminoethyl-L-cysteine C5 H12 N2 O2 S 164.06193 187.05116 6.089 3275605.341
Secnidazole C7 H11 N3 O3 185.07997 186.08729 6.998 6153881.687
Secogalioside C17 H24 O12 420.12662 421.13393 4.109 7959325.115
Selsun S Se 111.888715 112.895985 5.322 4907762.637
Sepiapterin C9 H11 N5 O3 237.08596 238.09326 3.595 10173051.65
ser-arg C9 H19 N5 O4 261.14346 262.15074 8.301 7333436.568
ser-gln C8 H15 N3 O5 233.10097 234.108275 6 14254167.15
Serotonin C10 H12 N2 O 176.09492 177.1022 3.655 19051578.62
Ser-Ser C6 H12 N2 O5 192.07456 193.08188 7.404 17950958.39
S-Methyl-L-Cysteine-S-oxide C4 H9 N O3 S 151.03075 152.03803 4.938 992939.5818
sn-glycero-3-Phosphocholine C8 H20 N O6 P 257.1026133 258.1098933 7.137 4607349632
sn-glycero-3-Phosphoethanolamine C5 H14 N O6 P 215.05574 216.06307 6.861 86797350.68
S-OXY CYSTEINE C3 H7 N O3 S 137.01462 138.02189 4.625 12987523.32
Spermic acid C10 H20 N2 O4 232.14214 233.14943 3.663 9085795.294
spinacine C7 H9 N3 O2 167.06928 335.14578 7.49 541047.677
Stachydrine C7 H13 N O2 143.0945767 157.9528367 5.09 283555191.9
Subaphyllin C14 H20 N2 O3 264.14716 265.15443 4.505 7135620.77
Sulcatone C8 H14 O 126.10467 127.11182 0.832 7311187.072
Sumatriptan C14 H21 N3 O2 S 295.13511 296.14238 3.799 2494244.895
Taurine C2 H7 N O3 S 125.01476 126.022055 4.526 1680560467
Tauropine C5 H11 N O5 S 197.03572 198.043 4.576 43053286.88
Tetrahydropteridine C6 H8 N4 136.07486 154.10867 3.93 1734295.947
Tetramethylene sulfoxide C4 H8 O S 104.02995 105.03722 0.858 48704480.87
tetridamine C9 H15 N3 165.12667 166.13377 5.128 374058.2822
Thiamine C12 H16 N4 O S 264.10415 265.11143 5.312 8457595981
thr-arg C10 H21 N5 O4 275.15913 276.1664 8.076 8044080.171
Threonine C4 H9 N O3 119.058425 120.065705 3.368 679889456.1
Threonylglutamine C9 H17 N3 O5 247.116685 239.610685 6.835 19281293.99
Threonylserine C7 H14 N2 O5 206.09018 207.09746 5.028 1381925.352
THTA C6 H10 O2 S 146.04003 164.07385 2.376 58315027.83
Tiglylcarnitine C12 H21 N O4 243.14689 244.15417 0.933 20950227.87
tolfamide C8 H12 N3 O2 P 213.0659 214.07318 1.939 22561433.16
Tolperisone C16 H23 N O 183.880335 184.887715 8.238 26540412.19
tranexamic acid C8 H15 N O2 157.11025 158.11753 5.433 22197626.08
trans-3-Indoleacrylic acid C11 H9 N O2 176.07107 185.59163 4.564 1782831741
Trigonelline C7 H7 N O2 137.04762 138.0549 4.656 2552885220
Tris(hydroxymethyl)aminomethane C4 H11 N O3 121.07401 122.0813 5.909 4239384431
Troxacitabine C8 H11 N3 O4 213.07483 214.08208 6.037 359622.222
UDP-D-galacturonate C15 H22 N2 O18 P2 580.03386 603.02305 8.966 1394168.937
UDP-N-acetylglucosamine C17 H27 N3 O17 P2 607.08112 608.08839 8.018 6734826.585
UF7990000 C6 H10 O4 S 178.02989 179.03721 4.805 499435.7057
"Uracil - C13,N15" C3 [13]C H4 [15]N2 O2 115.02493 116.03221 1.484 64537951.07
Urocanic acid C6 H6 N2 O2 83.01887 139.05012 2.376 2852201291
US4550000 C6 H7 N3 O 137.05888 138.066165 0.912 54783820.47
UV9702000 C8 H12 N4 164.10615 197.13963 5.153 1219683.071
Valerophenone;1-phenylpentan-1-one C11 H14 O 162.10438 163.11171 0.772 13298490.51
Val-lys C11 H23 N3 O3 245.17377 246.18104 7.786 2820794.438
Val-Met C10 H20 N2 O3 S 248.11932 249.12659 5.077 4989913.484
valpromide C8 H17 N O 143.13096 144.13824 3.487 18599867.24
Valylglutamine C10 H19 N3 O4 245.13737 246.14466 6.477 18901631.03
Vinylbital C11 H16 N2 O3 224.11595 208.09668 0.696 4563284450
Voglibose C10 H21 N O7 267.13294 268.14022 7.001 2448870.985
WS1228A C11 H17 N3 O 207.13707 208.14434 5.073 1751401.852
Xanthine C5 H4 N4 O2 152.03339 158.7946725 3.404 306876232.6
Xanthopterin C6 H5 N5 O2 179.0442 180.051475 3.653 252455854.3
Xanthosine C10 H12 N4 O6 284.07545 285.08275 3.84 5691137.5
XJ5104000 C6 H7 N S 125.02996 126.03729 0.813 9573697.416
Zalcitabine C9 H13 N3 O3 211.0955 212.102775 6.143 10581511658
Zearalenone C18 H22 O5 318.14654 319.15388 5.019 357320.2482
Zonisamide C8 H8 N2 O3 S 212.02546 235.01467 0.627 1406905.779
?-Lactose C12 H22 O11 359.142355 360.14963 6.506 47807757.89
?-Lapachone C15 H14 O3 242.0919 243.09918 5.422 5236711.026
?-L-Glutamyl-L-glutamic acid C10 H16 N2 O7 276.09558 277.10284 7.257 7727157.803
EDDA C6 H12 N2 O4 176.07969 177.08696 7.028 6287933.552
METABOLITES_END
#END