#METABOLOMICS WORKBENCH sbhattacharya_20230620_102015 DATATRACK_ID:4102 STUDY_ID:ST002775 ANALYSIS_ID:AN004518 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 NEGATIVE
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_NEG Left_Retina_2_NEG Left_Retina_3_NEG Left_Retina_4_NEG Left_Retina_5_NEG Left_Retina_6_NEG Right_Retina_1_NEG Right_Retina_2_NEG Right_Retina_3_NEG Right_Retina_4_NEG Right_Retina_5_NEG Right_Retina_6_NEG
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 0.381845138 0.154244738 0.217775387 0.144020435 1.396039031 1.11143576 0.246037117 0.20003515 0.358767406 1.093759226 0.169313632 0.1687948
Dinoseb 0.072117687 0.035366501 0.040252257 0.017355226 0.04877857 0.076395737 10.07242306 0.062756231 3.205507514 0.046663431 0.033894837 0.053690486
2-methoxyacetaminophen sulfate 0.143770107 0.231251525 0.250070419 0.043756362 0.115164782 0.155061368 0.278805827 0.395355522 0.393100447 0.183251962 0.189788277 0.266161556
carzenide 0.143286651 0.23062622 0.009579673 0.043627958 0.114462867 0.153899052 0.305239219 0.390279596 0.431331723 0.181225585 0.188323401 0.266983691
Dodecyl sulfate 0.409884478 0.249467336 0.214685204 103.7296784 0.167624068 0.58559454 37.5715305 0.593468141 37.44599929 0.152961885 0.206257332 0.33774499
2-Ethylhexyl sulfate 0.065869514 0.024637873 0.057286195 0.037730815 0.052081617 0.019362148 0.261718329 0.039875505 0.332713397 0.045793925 0.023152351 0.03237566
p-cresolsulfatepotassium;p-Cresolsulfate 0.016552274 0.007497165 0.023041235 0.008831618 0.028768982 0.016784827 0.281002927 0.018609935 0.37169591 0.023692904 0.039428285 0.020465316
Ostruthin 0.378824664 0.090502821 0.095069417 0.139336733 0.100879505 0.459322444 14.55538095 0.15559784 9.221662017 0.118898833 0.072132711 0.179191314
"(1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0Â?,â·]dodecan]-5'-en-4'-one" 0.016628348 0.609006492 0.037916404 0.503297719 0.055246121 0.017094349 1.344131022 0.033960965 1.649875418 0.02146367 0.020382573 0.139956533
3''-hydroxy-geranylhydroquinone 0.003693315 0.315126843 0.006783601 0.107365108 0.029019848 0.003691551 0.35971881 0.005947351 0.611250739 0.008724567 0.008458804 0.064434843
Dimethylaminopropionylphenothiazine 0.194081659 0.102279402 0.060242286 0.041641078 0.149866515 0.116798651 0.28887279 0.126332292 0.417383974 0.034961437 0.082742978 0.269327949
Dexamisole 6.3895938 6.807453855 4.397591589 3.287063762 4.137397777 2.624072031 0.349229548 4.985299778 0.500486143 2.298393353 3.453391165 8.81744051
"5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one" 0.021063645 0.70714391 0.009487015 0.176522518 0.076762328 0.025192593 0.505931759 0.031230713 0.725058449 0.017058913 0.052325555 0.367579925
(+/-)-6-Hydroxy-3-oxo-alpha-ionone 0.004783229 0.725021966 0.008643884 0.297687566 0.08353268 0.010914166 0.47718848 0.007427759 0.850936412 0.011346679 0.012170096 0.143661579
PC4959775 0.201711599 0.218000129 0.118497425 0.102976554 0.159339935 0.117780135 0.343590657 0.169298583 0.492404963 0.123484301 0.133975321 0.225244446
NP-008309 6.513789166 11.17784218 8.325011822 2.214021172 3.39379996 2.123440687 5.803802171 10.9519687 7.985777039 4.761383427 5.388751801 7.421625391
alpha-Santonin 0.006413953 0.109606729 0.011791982 0.051294436 0.006930653 0.006199739 0.656332885 0.010328398 0.922487584 0.014652387 0.014704001 0.022830095
Methylhippuric acid 1.309694861 4.564661034 1.112903827 2.560030667 2.051000177 1.150336165 3.861858757 1.434594159 3.328051963 0.910818828 1.474813575 2.84122844
Cuminaldehyde 0.01347841 0.644808974 0.014453056 0.251151383 0.041533644 0.007568068 1.796457557 0.012490704 2.224162387 0.01788628 0.018022224 0.071918814
[FA(18:1)]9Z-Octadecen-12-ynoicacid 0.378453777 0.250864922 0.05562181 0.015333063 0.00443307 0.008481758 0.204343671 0.058988107 0.292017712 0.008469535 0.11023879 0.385556343
[FA(18:0)]12R_13S-epoxy-9Z-octadecenoicacid 0.380138613 0.25331604 0.056133984 0.015369357 0.004404458 0.197717749 0.233278499 0.05905141 0.333367083 0.008457755 0.111030408 0.387577291
"methyl 3,5-ditert-butyl-4-hydroxybenzoate" 0.003841275 0.078955732 0.005596312 0.033049536 0.014300269 0.002637141 0.435330927 0.004556763 0.588997246 0.006278677 0.0058408 0.048592361
Eugenol;4-Allylguaiacol 0.031190642 0.469575102 0.018063345 0.211411473 0.037522079 0.024172822 6.503447027 0.018991435 7.596015152 0.021808562 0.008709759 0.127690148
4-(Heptyloxy)benzoic acid 0.004596258 0.21110458 0.003596921 0.097532813 0.005972083 0.002877317 1.503308192 0.005078772 1.588782124 0.00243183 0.006544289 0.024388532
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(4-oxobutyl)acrylamide 0.012000947 0.242119357 0.008302369 0.0933731 0.052967394 0.010090686 0.653247696 0.011079827 0.883835882 0.009363575 0.023854306 0.127212253
Isatin 0.176242656 0.275065418 0.046491483 0.178221515 0.053509846 0.094868372 65.79404071 0.049192013 96.33319585 0.572411193 0.18276329 0.252679342
"2,4-OCTADIENAL" 0.033653958 0.0773626 0.044999939 0.044049443 0.053384808 0.022468059 3.391039014 0.037613979 4.558686479 0.019653594 0.041198916 0.07310679
Geranylhydroquinone 0.003634887 0.078990876 0.003434893 0.033154563 0.014302235 0.002548111 0.419987907 0.00308909 0.541957088 0.003390164 0.003287715 0.048804637
pC-HSL 0.007219692 0.131026649 0.00544507 0.009284443 0.036550039 0.005697451 0.359451025 0.010723745 0.473254553 0.003230922 0.012196651 0.053432772
2-Naphthalenesulfonic acid 0.324994151 0.18022696 1.985464245 0.164090094 0.254883846 0.161419537 1.171661908 0.450403847 1.249254433 0.304633623 0.149806326 0.215277097
Aniracetam 2.261305658 41.36872467 1.778219189 10.50194866 9.741160722 2.715677819 1.612714405 2.523731794 0.742222428 2.04856217 3.953738602 23.37398816
3'-hydroxyacetophenone;3-ACETYLPHENOL 0.046292064 0.378378627 0.069228301 0.070108246 0.052912772 0.021052721 16.92617294 0.059220848 21.91141073 0.069279854 0.051624435 0.2188588
anticapsin 0.058881159 0.139060482 0.12205263 0.034971418 0.085891514 0.056195131 0.501538743 0.145902683 0.672979836 0.104153531 0.147010683 0.212456514
3-Methyl-quinolin-2-ol 0.121040784 0.13510046 0.081159675 0.041864047 0.06893565 0.047733735 0.656549513 0.083740842 0.888303198 0.069948407 0.072268547 0.151055618
3-hydroxy-2-methyl-1H-quinolin-4-one 0.005481626 0.207293522 0.006563102 0.069116858 0.024305386 0.00798287 0.56950073 0.008007559 0.789845466 0.015074497 0.016645839 0.083433944
2-(4-Hydroxyphenyl)ethanol(Tyrosol) 0.010903458 0.614658053 0.004810319 0.302148505 0.043806951 0.006892218 0.58883864 0.005079893 0.795399989 0.004968931 0.013385891 0.106721675
Ibuprofen 0.003040086 0.174478968 0.002253173 0.087853593 0.025537106 0.007918248 0.427330978 0.002929932 0.551432668 0.005289984 0.007302596 0.095008465
Isoniazid 0.002746864 0.024834076 0.00205536 0.016326118 0.00376329 0.00143907 0.386114078 0.002092991 0.49824592 0.002245585 0.002116125 0.011062338
"2,5-Dimethyl-4-ethoxy-3(2H)-furanone" 0.091927567 0.289365182 0.080823925 0.130231088 0.059994131 0.027149863 10.86634777 0.037259309 14.38368956 0.029488779 0.038834493 0.129652101
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 0.008867328 1.036254208 0.004303546 0.44597612 0.101234098 0.019803255 1.716081313 0.007203025 0.779788969 0.00585139 0.039633099 0.223064537
[Similar to: 2-({2-[4-(ethoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid; ?Mass: -1.9609 Da] 0.009125299 0.026704205 0.013556185 0.011621664 0.026292868 0.014362811 0.330693858 0.029890761 0.426731049 0.012852725 0.043957336 0.039043439
MFCD00002953 0.026014473 0.398220923 0.007119059 0.168504533 0.042662831 0.008296239 0.633942442 0.008702354 1.090035208 0.009519883 0.010726696 0.108926907
3-(2-Hydroxyphenyl)propanoate 0.03592741 0.717680662 0.056532088 0.319792363 0.099818614 0.054273888 21.81406658 0.056211269 27.84176847 0.02968665 0.04116454 0.302822667
2-Methyl-6-oxohepta-2_4-dienal 0.016170166 0.191303996 0.008327073 0.085208609 0.034052154 0.004805515 0.525563066 0.012564299 1.034803633 0.008826105 0.012104665 0.090954733
Medroxyprogesterone 0.082603518 0.038494424 0.004551632 0.00643919 0.010212923 0.050715669 0.445921471 0.007660794 0.602348265 0.005630881 0.006402624 0.098024474
(9Z)-(13S)-12_13-Epoxyoctadeca-9_11-dienoicacid 0.006415904 0.092991082 0.013689879 0.02004548 0.00743993 0.007460129 0.304720946 0.01015239 0.425598887 0.003272865 0.00230726 0.041133848
thyronine 0.009010909 0.742317405 0.002227749 0.126824661 0.147818638 0.019167695 0.275678677 0.00767673 0.343370192 0.005374893 0.029375215 0.434942117
YK6000000 0.005435993 0.177411384 0.007334887 0.065149322 0.017872079 0.004962194 0.468331595 0.01100684 1.056282202 0.004977335 0.016767238 0.050796815
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 0.063022324 1.558415728 0.038977183 0.645352563 0.16770143 0.054880173 11.40578255 0.055217396 15.48811885 0.045252144 0.087413921 0.537299906
Arenediol 0.027561872 0.368232562 0.008390628 0.07153264 0.019147966 0.006254366 25.15770912 0.016757283 3.425755732 0.00335332 0.027804571 0.107942857
"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid" 0.004007779 0.159424141 0.004973794 0.056911722 0.014810014 0.003880509 0.205679144 0.005648884 0.277340509 0.004254019 0.009308596 0.076340234
Adipic acid 0.028750125 0.180643343 0.032395759 0.079092455 0.022192217 0.010425218 6.424735945 0.010896376 9.206323847 0.008932228 0.015737293 0.122612563
3-Methoxy-4-hydroxyphenylethyleneglycol 0.037255084 1.238553855 0.007314952 0.366755467 0.113125709 0.022187544 2.947692525 0.010041717 0.879233016 0.006674097 0.024395603 0.224645451
"2-(Hydroxyamino)-1-methyl-6-phenylimidazo[4,5-b]pyridine" 0.019597886 0.792938066 0.011255809 0.141230002 0.099154068 0.011700134 0.476538995 0.035976377 0.643706248 0.023347381 0.045339225 0.274513738
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone 0.004001488 0.159209179 0.004965596 0.056836596 0.014786332 0.003874113 0.325634015 0.005639851 0.444920742 0.006431536 0.009294166 0.076209085
(10S)-Juvenile hormone III diol 0.008315026 0.0044675 1.573746194 0.005887296 0.006396161 0.004292313 0.212193669 0.008709193 0.530337278 0.006338766 0.006771149 0.012241958
Hexyl 2-furoate 0.011687952 0.351785461 0.00797845 0.183609944 0.020006187 0.014021712 0.519697758 0.008095493 0.702004868 0.008695355 0.007453168 0.092782999
Juniperic acid 0.035910807 0.025297598 0.011750448 0.011986742 0.005325543 0.010060251 1.377722551 0.006573859 1.422395587 0.005817566 0.005340463 0.024205719
[Similar to: NP-017667; ?Mass: -148.1169 Da] 0.047924442 0.02967309 0.040594894 0.02152043 0.060162095 0.023929043 0.191301325 0.081073561 0.265883846 0.062155446 0.012695987 0.008179764
(-)-Jasmonicacid 0.00367459 0.109802799 0.030609078 0.125852597 0.016872663 0.04060949 0.350055787 0.006123991 0.615162901 0.029790093 0.038394718 0.113765625
(+)-Bornane-2_5-dione 0.00835158 0.225896854 0.003992198 0.127570491 0.011921369 0.012210458 0.433896117 0.009458804 0.587651449 0.00770686 0.017237762 0.107414744
p-Toluenesulfonic acid 0.073965645 0.075190341 0.094351775 0.040345619 0.044421464 0.030923817 0.240954094 0.109535363 0.255251892 0.073109092 0.018662113 0.070973365
1_3_5-trimethoxybenzene 0.055936109 1.656172811 0.013532548 0.715278771 0.131991948 0.01339732 2.752789985 0.015421845 5.411669386 0.023406168 0.024701875 0.43031441
(+)-exo-5-Hydroxycamphor 0.029484487 0.044318956 0.010600637 0.015890823 0.016926616 0.017928572 0.337286569 0.028075796 1.06702128 0.012986548 0.010314319 0.05330298
Stiripentol 0.006197858 0.150243367 0.002574745 0.052223164 0.009612165 0.003540303 0.615071712 0.002751926 0.85392874 0.002603856 0.003653001 0.068927845
Benzoic acid 0.05160989 1.11909661 0.015365094 0.360900494 0.114897663 0.0352692 6.889691936 0.021676666 31.5507172 0.031333718 0.034629471 0.250445815
Coniferylalcohol 0.041335122 0.461336597 0.032339173 0.174432778 0.058877712 0.033050305 5.091996857 0.017113249 8.222416238 0.022632755 0.035283201 0.148911664
[FA(18:3)]13S-hydroperoxy-9Z_11E_14Z-octadecatrienoicacid 0.009224164 0.106484558 0.012236114 0.028756051 0.006750168 0.004484786 0.385220302 0.004538985 0.51498475 0.004334157 0.006524304 0.032432295
Ripazepam 0.004979674 0.201869297 0.003812384 0.032767343 0.007517425 0.001986645 0.543436861 0.004696922 0.726497785 0.001810206 0.012050506 0.007315459
3-Oxododecanoicacid 0.049737297 0.074825864 0.160254941 0.08573256 0.035248249 0.041707382 10.40770711 0.040279208 13.66332978 0.04223774 0.026881435 0.11273974
Cuauhtemone 0.005911084 0.053876719 0.006160813 0.013759072 0.002140671 0.005185461 0.427680222 0.003856984 0.571747623 0.003219645 0.00336184 0.012857349
Hexylresorcinol 0.038843039 0.077841632 0.015245862 0.034000299 0.018888327 0.026981267 0.288381432 0.012608323 0.385524956 0.012580546 0.014577543 0.064357131
"3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione" 1.028248567 0.479247515 0.27567134 0.2483375 0.915112467 0.81700377 0.308033504 0.248596889 0.41179698 1.340264188 0.423449866 0.281460379
Corrinoid 0.00483934 0.084483163 0.003983308 0.033378012 0.005226114 0.003544845 0.989553068 0.004225856 1.311292249 0.003882993 0.003978051 0.016996059
Gynocardin 0.002787257 0.103263634 0.002161167 0.104132508 0.026763857 0.003754601 0.564943768 0.004559273 0.75524946 0.004167106 0.008229346 0.026586615
Iloprost 0.034932754 0.077470368 0.007681634 0.016881386 0.011730868 0.025639171 0.270391538 0.019982141 0.35666279 0.023260862 0.025813454 0.115886755
"(2Z)-3-(3,4,5-Trimethoxyphenyl)-2-propen-1-yl acetate" 0.002414324 0.083203684 0.001871488 0.04344499 0.010632142 0.002327239 0.534572319 0.001512082 0.714647153 0.001500378 0.00366358 0.014104982
4-[2-Amino-3-(beta-D-glucopyranosyloxy)phenyl]-4-oxobutanoic acid 0.003248638 0.019354073 0.002609503 0.027246566 0.003980631 0.003077722 0.658460251 0.003292269 0.880267696 0.002993946 0.003991584 0.010361961
Octahydrocoumarin 0.053957558 0.183988949 0.046163978 0.093084969 0.060776074 0.058828903 1.986565427 0.052323132 1.319019243 0.039889005 0.045668586 0.10585992
Butylparaben 0.046496285 0.188837032 0.029289061 0.087889673 0.033500198 0.04142606 1.858852313 0.03065341 0.987372374 0.028019014 0.045774055 0.085244593
orysastrobin 0.017791163 0.018446511 0.012255117 0.016773962 0.021127806 0.019082721 0.281543986 0.032571052 0.362156369 0.024764599 0.015122965 0.012641107
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate 0.037135038 0.019047032 0.051887367 0.044947202 0.091819664 0.07275878 0.391936808 0.129582049 0.501718997 0.126677316 0.177169096 0.129906279
Sarmentosin 0.004663625 0.125828006 0.003754065 0.139803453 0.025551925 0.008080673 0.953622771 0.005809967 1.263679724 0.009818043 0.014858856 0.06501106
Uplandicine 0.320885113 0.163224625 0.200159157 0.150224292 0.271835519 0.289316327 11.02789669 0.322890921 13.87206306 0.337906134 0.269545279 0.280720792
Brassylic acid 0.01231086 0.015941917 0.014845822 0.004014755 0.00395561 0.00859052 1.387184869 0.009193252 0.544266835 0.045261741 0.008718515 0.020365212
Testolate 0.006619099 0.044972633 0.00184391 0.013401993 0.010306638 0.003120025 0.298635693 0.003800212 0.384141816 0.00322711 0.004379002 0.026225949
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinic acid 0.020595622 0.03900233 0.014767315 0.009446403 0.012504243 0.005829251 0.454897391 0.012128325 0.585144757 0.018127304 0.041491834 0.004386843
Vanillyl alcohol 0.037391307 0.853842342 0.01035114 0.218650248 0.063260809 0.017812 3.340942978 0.013453602 2.765032994 0.018521704 0.031720368 0.246974211
theodrenaline 0.002293116 0.047845887 0.002983152 0.037119255 0.010233518 0.003238585 0.483297359 0.004602538 0.616225261 0.004255267 0.004616123 0.014874527
2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 0.011854439 0.040273559 0.031695659 0.01925468 0.02183262 0.015034406 3.246577315 0.013775138 2.272750583 0.017819201 0.009769147 0.038906795
3-Amino-3-(4-hydroxyphenyl)propanoate 0.090478194 0.190096016 0.151836753 0.0652265 0.133585049 0.135606031 0.997851952 0.182437412 0.867419563 0.153215028 0.293673115 0.244093838
12-Hydroxydodecanoicacid 0.025989837 0.0264001 0.114867297 0.037998207 0.018392192 0.019289979 0.730581337 0.027928648 1.084213724 0.023656067 0.020642612 0.028249179
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one 0.051186029 0.260930916 0.042619211 0.10602414 0.046536334 0.036457616 7.056062708 0.039786436 8.217294644 0.031868772 0.044531465 0.102243253
(-)-Isopiperitenone 0.001435925 0.077612187 0.001271595 0.010445408 0.003397992 0.002020194 0.435440739 0.001369941 0.552385012 0.00104815 0.001879935 0.008311427
4-Coumarylalcohol 0.185564443 0.302975222 0.081481001 0.149132323 0.189058843 0.160273866 5.509594282 0.172488349 6.75691368 0.169786232 0.164288502 0.222747004
Methylprednisolone 0.003005689 0.167280467 0.001792239 0.08010399 0.025403916 0.003275944 0.617054863 0.001513941 0.786771926 0.002007739 0.002841209 0.068370089
"14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid" 0.004467371 0.169340473 0.003252223 0.070159853 0.007473965 0.002875813 0.967730236 0.002639883 1.247673321 0.002683701 0.003792362 0.033754127
Hexadecanedioicacid;Thapsicacid 0.01315571 0.026797635 1.881695753 0.007042881 0.007745385 0.007341359 0.411864706 0.007607856 0.492996974 0.009097045 0.006745712 0.014701189
MFCD03411993 0.008861287 0.093818123 0.012554902 0.034201766 0.006234239 0.007378732 0.576258623 0.008296568 0.733206915 0.011467757 0.013651336 0.022717292
"8-Hydroxy-5,6-octadienoic acid" 0.091410921 0.393570286 0.030098066 0.37395473 0.058768686 0.0305145 15.96391957 0.026334634 21.49157479 0.044585038 0.062051054 0.129650162
10-hydroxydecanoicacid 0.042254338 0.03617739 0.013206586 0.045362009 0.039524879 0.028145457 5.818427648 0.049798003 7.764947888 0.050846391 0.044165731 0.036697194
10_16-Dihydroxyhexadecanoicacid 0.002637659 0.006009341 0.352697117 0.002275424 0.003182884 0.003179433 0.325125305 0.003019533 0.404761456 0.003079014 0.001254918 0.002364324
rolodine 0.016278512 0.247389078 0.00484347 0.082240081 0.022026223 0.012101025 0.484832201 0.011953174 0.631094921 0.010324871 0.019359611 0.109309384
"3,5,5-Trimethyl-2-cyclopenten-1-one" 0.002351309 0.079916525 0.002203195 0.052046017 0.011858029 0.003773742 0.760677822 0.002903217 0.967854044 0.00213426 0.004743781 0.018962702
Candimine 0.001348107 0.119103539 0.001324023 0.042662771 0.009565283 0.000939672 0.452001124 0.001082982 0.581022017 0.001077772 0.001335919 0.039991963
2-Hydroxy-3-(4-hydroxyphenyl)propenoate 0.052770092 0.124104047 0.069663567 0.103116308 0.131423693 0.109306482 9.380275086 0.16193452 26.55913222 0.160775474 0.179461432 0.057305773
3-Hydroxynonanoic acid 0.088534787 0.04813001 0.100785909 0.088891054 0.088627767 0.092642885 12.14425124 0.104164647 14.68645809 0.113212024 0.091682771 0.040163835
"2,3-Dinor-6-keto-PGF1?" 0.001666689 0.116110179 0.002552425 0.08138638 0.005383716 0.005389931 0.564564947 0.002274411 0.718328379 0.001846069 0.002737318 0.011204592
Octylaldehyde 0.042254338 0.03617739 0.013145937 0.045149557 0.039525385 0.028145457 6.488080853 0.049569312 8.72705386 0.050729964 0.043962906 0.036697194
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate 0.008728197 0.008676965 0.021199683 0.003140415 0.007448599 0.007018543 0.155863222 0.039495622 0.205799596 0.00891296 0.010583526 0.002572109
N-Undecanoylglycine 0.18330743 0.202564376 0.227124754 0.189491744 0.293016959 0.361432026 0.386827035 0.320559377 1.819249058 0.291823801 0.271311191 0.251961807
Dodecanedioicacid 0.007438503 0.047787941 0.230420876 0.014509598 0.008860371 0.012677181 1.060016719 0.013615793 1.874697063 0.011651291 0.009985256 0.019221236
3-Methyldioxyindole 0.014751029 0.012446946 0.037408278 0.041025588 0.054562296 0.027901859 0.225983454 0.0642213 0.62689862 0.021178895 0.098035276 0.017344625
8-Hydroxyhexadecanedioic acid 0.003947965 0.003318533 2.997342915 0.003808579 0.003846381 0.003480322 0.554628838 0.004792325 0.705686097 0.006048205 0.004900858 0.00544064
R79646H5Z8 0.001215152 0.006088471 0.008957509 0.007342039 0.00290499 0.002456657 0.300664471 0.002683293 0.38255266 0.003226543 0.001169035 0.00484467
2-coumarate 0.133127213 0.156614378 0.209330997 0.046631891 0.30290068 0.17278365 3.3513196 0.309065848 3.926100539 0.119150294 0.51151234 0.109260352
Kyotorphin 0.000961505 0.001682931 0.041589788 0.001546333 0.000837836 0.000717033 0.329850891 0.000787141 0.419688217 0.000711483 0.000914583 0.001303304
Tetradecanedioicacid 0.00291399 0.002659668 0.955402192 0.0032455 0.006095951 0.00494742 0.750987926 0.004985177 0.480918317 0.007167445 0.006401888 0.021312445
Succinic acid 0.164705135 1.754000996 0.146534343 0.369935899 0.27293232 0.236450522 2.443111661 0.211598252 24.10384969 0.109797008 0.289197346 0.332279848
"(1S,2R,3S,4S,6R,7R,8R,14S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl glycolate" 0.015160465 0.036228268 0.018018965 0.046664031 0.025627512 0.02086781 0.391233723 0.041385519 0.497789116 0.021009181 0.023591851 0.021487257
"1,5-Diphenylcarbazide" 0.00460049 0.140131945 0.010788085 0.067107423 0.022070274 0.00981802 0.698454202 0.010201162 0.888683361 0.010089275 0.010479851 0.04923269
D-Glutamate 0.016637181 0.094518629 0.062517681 0.14484291 0.142193392 0.019760036 0.212799689 0.049566128 0.306622732 0.008234597 0.085498162 0.017171721
1_2_3_5-Tetrahydroxybenzene 0.078990696 0.170295109 0.053757501 0.107618446 0.088578957 0.032734124 0.445003965 0.005946317 0.566204081 0.02981321 0.068686051 0.108477226
2-Carboxy-cis_cis-muconate 0.729643781 2.066337256 1.213989927 4.428999705 2.50199012 0.450648278 1.00962192 1.023779879 0.90545139 0.184703732 1.452466302 0.529375215
3-Hydroxytetradecanedioic acid 0.001545983 0.001842591 0.482378907 0.001088124 0.000809634 0.001782051 0.344352555 0.002641679 0.452737807 0.002180731 0.001940754 0.001631114
9_12-Dioxododecanoicacid 0.006112727 0.053790138 0.055430339 0.046584085 0.013423214 0.014256932 1.579446236 0.020479057 3.208308092 0.012376977 0.012066524 0.001948727
"1-(3,4-Dimethoxyphenyl)-3,5-decanediyl diacetate" 0.009300583 0.038222276 0.007629003 0.058291282 0.029839221 0.023747981 0.19613438 0.023161169 0.28619844 0.033102609 0.044787265 0.011548721
Iclaprim 0.002076248 0.010377104 0.002098349 0.014224501 0.003690609 0.001963604 0.462463949 0.003547764 0.60802486 0.001977599 0.002623643 0.012005384
4-carboxy-2-hydroxy-cis_cis-muconate 0.070187218 0.022684938 0.526959312 0.065681465 0.064939133 0.031420352 0.531330379 0.044623838 0.698567056 0.008430737 0.049207503 0.923190562
2-Hydroxyhepta-2_4-dienedioate 0.008937307 0.036415245 0.01174836 0.049130737 0.009602832 0.015574688 0.151761453 0.015024377 0.191731425 0.002870385 0.006199656 0.01075987
N8ONU3L3PG 0.056346425 0.004401525 0.017713137 0.045238551 0.041227248 0.037269406 0.235528832 0.036269063 0.309661727 0.02998794 0.024605127 0.139527301
Sesamex 0.084212819 0.065511922 0.059694032 0.026790011 0.082110741 0.086540391 0.128228951 0.067584321 0.174826153 0.06941007 0.090529375 0.036367249
Phe-his 0.003688632 0.020279855 0.009564756 0.018291336 0.00874205 0.004013612 0.186471889 0.013543871 0.231585558 0.00946641 0.011627645 0.007409135
norhaman 0.0078342 0.003875328 0.006058786 0.00380552 0.004368922 0.006679764 0.180185973 0.004453035 0.223778872 0.00283376 0.006740048 0.004911835
Pantothenol 0.005775405 0.002093984 0.008663654 0.006222972 0.003988966 0.002783785 0.196942993 0.002985143 0.269153683 0.00275793 0.004600017 0.006451192
3-Hydroxy-4-methylanthranilate 1.632902828 2.295632851 1.426483896 1.238235429 2.089591837 1.648457288 3.887685864 1.7964424 29.29964283 1.926072577 3.001564769 3.789937637
Emedastine 0.015306187 0.025495965 1.958039678 0.007428176 0.008100846 0.009537395 1.593989541 0.007842692 2.052729776 0.007654907 0.009333514 0.021586754
"trans,trans-Muconic acid" 1.150401282 3.966911558 0.946954659 1.219854721 0.814810147 0.448351843 1.8764155 0.275566401 2.416436162 0.091130736 0.493864824 1.604027987
Uracil 21.24627677 51.63643818 39.41289106 23.69473029 25.8626737 25.95527955 178.5509868 30.05403644 199.4474547 23.63152833 52.95000774 73.80902844
2_4_6/3_5-Pentahydroxycyclohexanone 0.912353918 1.511581162 0.865460624 0.755478158 0.963139451 0.706456351 9.160950308 1.030649398 32.09927227 1.010807893 1.239387394 1.487977958
Mesaconic acid 1.889301764 2.116755584 1.847447702 1.321346572 2.298303248 1.384385195 171.0310532 2.372619498 177.2838659 0.495905152 0.551193801 2.480856078
1-deoxynojirimycin 0.135487736 0.211805381 0.043343139 3.439722126 0.019631918 0.071400853 75.46136656 0.012488587 103.7435542 0.027454073 0.02911911 0.06494713
"[Similar to: (1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol; ?Mass: -36.0726 Da]" 1.018985287 0.664748472 0.305303707 0.188974562 0.265112322 0.156469141 44.01421777 0.849552924 53.1753057 0.174111128 0.200992257 0.375069351
2-Formylglutarate 0.948526652 1.454944731 1.83247808 0.878743799 1.084177915 0.665159612 25.15625924 2.402086438 5.770307613 0.629298531 1.277456099 1.225255186
3-Pyridylacetic acid 7.43915908 16.23188447 15.09005307 3.937389876 8.126082064 6.453587097 27.6625841 21.09095193 39.17149261 13.63007333 12.16259672 17.66529602
4-methylthioanisole 0.529585764 1.182038727 1.091411275 0.280996419 0.587816909 0.478705151 2.689735798 1.478581766 3.804247685 0.978414639 0.884769182 1.242316746
1-Amino-1-deoxy-scyllo-inositol 0.007785432 0.009556076 0.005375432 2.231007887 0.004408609 0.00424706 2.422957347 0.00593037 3.187012809 0.004682919 0.005384429 0.008881322
"(3-Methyl-3H-imidazo[4,5-f]quinolin-2-yl)azanyl acetate" 0.112510989 0.254310987 0.096891343 0.07076795 0.092108521 0.078448296 1.046130334 0.120767418 1.390239221 0.075395238 0.177537697 0.186676932
D-Apiitol 0.119453847 0.149670211 0.147125263 0.095684379 0.118199612 0.102899197 2.295325144 0.193085968 2.943827464 0.15665526 0.186187592 0.167263964
Acrylic acid 0.620737143 10.94567156 0.405261089 7.181090449 1.922887353 0.795149881 52.02594048 0.391141901 67.73117396 0.424367433 0.642326387 2.546931382
4-Nitrocatechol sulfate 1.109569899 0.804005221 1.022551128 0.145014423 0.948482184 0.934169799 8.712678411 1.620201386 11.63021876 1.479522083 1.709453561 1.199083807
Adenine 18.47305023 15.54980933 23.44434681 8.217694236 23.51882176 23.54033372 464.3115327 32.96444153 556.3591785 32.35273618 42.02930513 27.75980555
4-Acetamidobenzoic acid 0.656638343 1.829429273 1.575074781 0.557020998 0.227754601 0.568696046 4.611251959 2.4217937 6.155382596 1.269561336 1.182431982 0.868932909
"(E)-3,4,5-Trimethoxycinnamic acid" 0.037695472 0.262648065 0.034339344 0.037387435 0.025973223 0.017931232 1.111515556 0.066021196 1.436821376 0.01611469 0.025234539 0.066637357
Decyl beta-D-threo-hexopyranoside 0.033368791 0.035728787 2.820600514 0.011791393 0.016357944 0.012418105 4.494088089 0.03015771 6.038713796 0.014328253 0.017716204 0.03349835
5-(3-chloro-4-methylanilino)-1-methyl-1H-pyrazol-3-ol 0.028533072 0.713229639 0.050438396 0.443541368 0.179317126 0.044303615 2.550558362 0.104265675 3.325463451 0.071725102 0.174979857 0.385116492
Allopurinol 178.6586976 132.7318696 173.568349 78.62844998 118.7158739 82.02126234 19.50064006 267.745893 21.70867594 97.58391838 120.817929 123.0543621
Uridine 5.888053116 7.434409866 6.089904433 4.024593411 6.765033725 6.429482363 2.422372479 7.666165446 3.410193907 9.125418349 11.22292655 11.64419063
[Similar to: NP-019848; ?Mass: -353.2332 Da] 1.964475714 1.95700778 1.31948453 1.226533496 0.940824693 1.12005705 1.216771744 1.182622841 1.946092242 1.005654172 1.051221539 1.519099669
Dihydrouridine 0.037455488 0.052193209 0.034549012 0.030271898 0.029190032 0.038853608 0.829064021 0.053339827 1.178236588 0.006436572 0.06866926 0.070957634
1-Deoxy-L-mannitol 0.068680028 0.075587227 0.08383108 0.055122371 0.078843523 0.066429392 0.853411111 0.064465176 1.206000092 0.062284496 0.084696269 0.083877612
(-)-Quebrachitol 0.008522727 0.018410268 0.013675954 0.008592925 0.018832788 0.012747726 0.763200828 0.018867648 1.078519199 0.020592225 0.028668282 0.036424053
Acetyl-L-carnitine 0.107831083 0.20855236 0.199313801 0.055383244 0.075245944 0.065692763 1.174089263 0.272644301 1.65916724 0.095857032 0.177779435 0.136246761
2'-Deoxyinosine 0.053157572 0.058673038 0.073599583 0.045132163 0.068431722 0.03846405 1.044803068 0.127195572 1.476466124 0.063864655 0.131598503 0.120510966
Undecanedioic acid 0.06070164 0.11379063 0.10179019 0.08992238 0.149868775 0.130613881 15.72504337 0.190253338 20.57341372 0.3330136 0.124428616 0.133096102
4-Nitroacetophenone 0.042936637 0.17486205 0.074558234 0.080900201 0.052520238 0.076322542 1.206419317 0.107524678 1.704854539 0.084543437 0.057321937 0.074181176
1-Methylguanine 3.957714105 2.355565707 3.44678696 1.279899817 2.101905258 1.525925863 1.064163471 5.612185204 1.48769524 1.514228335 2.269425023 2.672977504
alpha-Ribazole 0.024554569 0.02652081 0.017305245 0.004203206 0.008476261 0.003603416 0.582827528 0.033097499 0.831555335 0.010989505 0.030935455 0.050623129
azidamfenicol 2.095089471 0.687911618 2.45514372 0.056763107 0.045726311 0.014878089 0.801843435 2.020964499 1.120973134 0.116668987 0.011716373 0.036531628
5-Hydroxyindole-3-acetic acid 0.040873664 2.648378843 0.085289557 1.054196754 0.265567746 0.058137163 1.081229024 0.132444564 1.511552799 0.096648231 0.120417249 0.527696966
Deoxypodophyllotoxin 0.002465619 0.003371028 0.0025645 0.001180112 0.003101998 0.00089585 0.355363567 0.003975607 0.514667533 0.001054407 0.001282936 0.00224952
Pterin 0.247461014 0.207569537 0.229022491 0.035418234 0.06549123 0.038947585 0.89645991 0.390462881 1.294027574 0.060562123 0.070291523 0.078801001
[Similar to: 2-(acetylamino)-4-(methylthio)butanoic acid; ?Mass: -0.0367 Da] 0.005993589 0.182639397 0.012032651 0.099001196 0.023833853 0.008216356 0.978527456 0.015044002 1.412490949 0.043524879 0.028953814 0.072844864
6-Pyruvoyltetrahydropterin 0.316931639 0.105740703 0.05782574 0.083544549 0.060764612 0.379336764 0.93292549 0.108609837 1.346665138 0.033539083 0.090533136 0.449692727
Adenosine 3.094566106 2.55970878 1.576263068 1.716609718 3.032835169 2.96629151 3.622974188 2.043328495 4.7074382 3.105732643 3.354960083 4.231949349
Erythritol 0.111318934 0.169327201 0.142293394 0.074326454 0.097102817 0.075701043 0.731117183 0.192488267 1.002024565 0.121123365 0.152951265 0.120910516
[Similar to: Xanthine; ?Mass: 85.0166 Da] 0.512722178 0.284945623 0.37826446 0.17226394 0.295928812 0.310189342 1.11389465 0.535358808 1.526635986 0.2411935 0.30681273 0.276152296
Phenylmethanesulfonylfluoride 0.061412683 0.063342012 0.024039019 0.01510511 0.032025868 0.009934749 0.68018543 0.032713784 0.932678938 0.01239606 0.022037889 0.047764608
(R)(-)-Allantoin 0.099822127 0.105484709 0.082577545 0.06760215 0.11005007 0.094341185 0.795356653 0.119698139 1.079275902 0.11801755 0.165742482 0.200681805
[Similar to: NP-016129; ?Mass: -208.1556 Da] 0.407621288 0.338018118 0.22135296 0.103533703 0.289386542 0.072072122 1.085155211 0.430485289 1.472884553 0.189733331 0.209625123 0.279670424
Xanthine 56.30098428 29.33362444 50.1764449 16.86158273 32.64082398 20.37274117 3.505741928 75.10316466 2.153539414 21.68253133 28.1861724 28.33482391
Enprofylline 2.051894377 2.770464914 3.035419004 1.92149766 2.098601129 1.382648767 0.82473074 2.993699395 1.390523933 1.59783688 3.26698497 4.202268459
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 0.021464619 0.060594153 0.046496917 0.006739402 0.023003338 0.004396568 0.848679586 0.037737216 1.151915449 0.024749372 0.043391866 0.033832388
2-(acetylamino)-4-(methylthio)butanoic acid 0.475257608 0.39028932 0.45576827 0.185447605 0.458174859 0.46022496 0.830964742 0.659333042 1.118570687 0.603773678 0.960469334 0.987905237
[Similar to: Xanthine; ?Mass: 48.9739 Da] 0.003609527 0.040175632 0.003626051 0.009761925 0.003882334 0.00207968 0.951519988 0.00487207 1.292964932 0.002088013 0.002695385 0.016942624
"6-nitro-1,3-dihydroisobenzofuran-1-one" 0.366377937 14.55493045 0.521757926 6.315056214 2.483188115 0.569708539 2.620265643 0.57531149 1.728357469 0.615462943 1.33801865 6.709745732
butoctamide 0.001565988 0.002378546 1.484394872 0.000729129 0.000971751 0.00091371 0.54880846 0.001165339 0.801408228 0.000809631 0.001061245 0.002198977
RiboflavinB2 0.20025813 0.208163207 0.086572644 0.086150248 0.15902436 0.147206368 0.705393344 0.241998697 0.970425674 0.173033213 0.325495872 0.209836544
O-propenoyl-D-carnitine 0.001324559 0.002952132 0.154435708 0.002770176 0.00074415 0.000759911 0.501968665 0.000950864 0.666041084 0.000684809 0.000883811 0.002443774
Ro 20-1724 0.045776548 0.076586679 0.025997949 0.00571002 0.011592243 0.03456767 0.439138838 0.054051163 0.582674832 0.043356977 0.05048649 0.122117249
[FAhydroxy(4:0)]N-(3S-hydroxy-butanoyl)-homoserinelactone 0.002405771 0.005354305 0.006051229 0.123892432 0.001349585 0.001380835 0.912127137 0.001748669 1.210263089 0.001331846 0.001602873 0.003379731
2-Amino-4-hydroxy-6-hydroxymethyl-7_8-dihydropteridine 0.01353742 0.018787924 0.022670755 0.007106589 0.008784521 0.009662036 0.680984742 0.038276642 0.903569977 0.013272109 0.015941289 0.011070481
4-chloro-1H-indazol-3-amine 3.848731527 5.919084982 3.416091456 3.351080851 6.491089073 3.717553729 1.049268818 7.154069664 1.40917999 6.432481483 8.478183494 6.665459011
[Similar to: Biopterin; ?Mass: -0.0361 Da] 0.077393318 0.027693184 0.076989132 0.011262803 0.03768942 0.011871735 0.545048409 0.084740057 0.742252822 0.032449585 0.048188813 0.034727007
Xanthosine 0.084747137 0.092566369 0.099593481 0.022352215 0.058305606 0.023902682 0.518168936 0.155518593 0.760479354 0.050468722 0.068570523 0.057744435
8-hydroxy-7-methylguanine 2.493954013 0.741715304 1.758608443 0.651400698 0.998787162 0.950826741 0.983360868 2.439010642 1.334552913 1.303023398 1.536901456 1.05037311
4-Oxo-4-(1H-purin-6-ylamino)butanoic acid 0.133688833 0.127328976 0.19789934 0.112661259 0.204721356 0.176801311 1.266245237 0.241400895 1.72938024 0.186772457 0.320452232 0.279352612
leu-phe 0.068483535 0.073724985 0.048679299 0.014610098 0.039062594 0.076386171 0.403573383 0.100944078 0.533467763 0.077589934 0.111497263 0.133464733
D-Arabitol 0.839937728 0.726106537 0.614722795 0.417670143 0.504981013 0.366343899 2.482436006 0.602785799 3.172456088 0.552132572 0.744653989 0.830079432
L-2-Methyltryptophan 0.00951477 0.007023673 0.009854044 0.005169909 0.009162316 0.006921723 0.248220117 0.012791016 0.341909343 0.007526451 0.012271232 0.010449912
"3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate" 0.008041969 0.019359424 0.008422567 0.002943737 0.005009017 0.006843356 0.576649045 0.009218524 0.762249666 0.005971928 0.005506323 0.033485266
N-Acetylvanilalanine 0.006674126 0.011549183 0.014077418 0.016947869 0.032491574 0.011866727 0.356477195 0.021994556 0.486383292 0.023541227 0.040664123 0.024657102
3-(Methylsulfinyl)alanin 0.070783888 0.035753052 0.062837329 0.035978225 0.078206261 0.017176513 0.525445131 0.037729102 0.716925896 0.030236306 0.043542693 0.037814519
[Similar to: NP-021698; ?Mass: -0.0816 Da] 0.039084139 0.029214334 0.028511671 0.018390729 0.024744403 0.023994492 0.539331214 0.035513642 0.718711751 0.021670772 0.024206629 0.030986422
1-aminobutylphosphonic acid 0.071989612 0.048514083 0.04405824 0.030396598 0.047956769 0.045693759 0.590925372 0.053375627 0.7904602 0.030391689 0.043335536 0.061228761
Guanine 64.61938389 46.59225024 39.27535231 29.86396968 43.83099034 42.54225852 7.352709444 50.35694729 3.653463551 29.95110625 37.56104945 60.96207025
Inosine 46.40109131 50.67064586 48.29638458 26.52299169 42.98101148 27.38610234 19.0494944 58.58784259 11.81783784 35.77552419 50.81892664 57.71094963
ETHYL PROPYL DISULFIDE 0.692985344 0.750140579 0.718459416 0.387448751 0.671295387 0.421095111 0.659628957 0.969710473 5.686842182 0.599467864 0.832998075 0.861698268
Tauropine 1.584240436 2.248111656 1.775661222 1.070460383 1.485813808 1.309877994 0.758750577 2.440889799 1.014954106 1.189718539 1.618381429 2.269588746
NP-021698 0.528023092 0.705539954 0.571134654 1.093748793 2.146754279 1.33345369 0.337690593 0.710905334 0.450005843 1.671576945 2.653729881 2.113804302
N-(6-Aminohexanoyl)-6-aminohexanoate 0.282706849 0.276867693 0.175945531 0.069781645 0.146555161 0.215198067 0.371895811 0.29135686 0.49558765 0.281338417 0.329260893 0.582044651
PKF118-310 0.109139339 0.084869687 0.09481609 0.044678945 0.057847391 0.05634712 0.974201904 0.166837335 1.284272462 0.049248192 0.063509124 0.060336863
Vorinostat 0.044543941 0.040398122 0.030613101 0.006333922 0.013660605 0.042651725 0.346765948 0.061734728 0.499362277 0.029831033 0.040698555 0.068705467
3-Sulfinoalanine;Cysteinesulfinicacid 0.595547477 0.500276377 0.277704641 0.237348289 0.260717784 0.216555427 2.984734298 0.207511089 3.024166611 0.17518283 0.246283568 0.345312651
Pidotimod 0.0249516 0.014145034 0.013423782 0.013384059 0.01803768 0.031373654 0.30932131 0.01173093 0.44033146 0.018108958 0.015236769 0.030436863
(2S)-2-Isopropyl-3-oxosuccinate 0.112566571 0.20224856 0.026588112 0.143991453 0.058578746 0.049164351 8.028029641 0.027208613 11.74532321 0.039272011 0.032888384 0.098727415
[Similar to: N-(3-cyano-5-phenyl-2-furyl)-2-methyl-6-(trifluoromethyl)nicotinamide; ?Mass: -188.0789 Da] 0.001062749 0.001097026 0.016010376 0.000914668 0.009991621 0.001389108 0.237540786 0.016532776 0.338148967 0.016127134 0.015974756 0.001085254
sn-glycero-3-Phosphocholine 0.050724593 0.002071601 0.005858583 0.001933827 0.004962054 0.003732937 0.429416705 0.008566113 0.589138332 0.012122031 0.011048397 0.058601149
[Similar to: Isoxanthopterin; ?Mass: -0.1244 Da] 0.012959815 0.003824589 0.007498591 0.009715268 0.00864904 0.005785581 0.716524048 0.007947606 0.986646773 0.006678195 0.008044944 0.013845603
4-O-(beta-L-Araf)-cis-L-Hyp 0.052022619 0.0790856 0.034110633 0.017638745 0.001864019 0.02146565 0.655933432 0.016736219 0.901748151 0.010114891 0.021360546 0.079379479
"[Similar to: N-[(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -207.4489 Da]" 0.103845213 0.012853301 0.050820819 0.011355859 0.044767644 0.008315516 5.648600747 0.050927196 7.403322434 0.047185914 0.04933062 0.051961122
Paracetamol-cysteine 0.001282797 0.010522989 0.000670438 0.020077048 0.000622785 0.000664825 0.47705397 0.001337095 0.656898761 0.001048945 0.001036663 0.004451336
"1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid" 0.029750949 0.027611049 0.037286483 0.030474465 0.031967414 0.017849573 0.973546592 0.05160173 1.300142803 0.019424024 0.100721407 0.040759356
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9926 Da] 0.050703146 0.038363361 0.01967866 0.020984829 0.013249447 0.029901879 0.356703689 0.038062996 0.471644793 0.009049234 0.021280641 0.036505501
Biopterin 1.978707763 1.122566056 1.766746931 0.657732785 1.015022498 0.873056374 0.372544018 3.320788874 0.492589373 0.742349285 1.164230495 1.100482307
1-Methyladenine 0.397164993 0.001736679 0.587356896 0.116057621 0.157817264 0.154143414 0.553373288 0.219078305 0.731687499 0.090221537 0.076505095 0.166169871
Leu-Val 0.141980923 0.185616652 0.135656866 0.060203791 0.096913031 0.128063651 0.428512884 0.175680531 0.551361135 0.152774669 0.25187585 0.35447713
S-(Hydroxymethyl)glutathione 0.000863046 0.022529624 0.000636634 0.015565242 0.00302345 0.000486051 0.332443519 0.001126453 0.442223122 0.000950051 0.002230039 0.007577937
(R)-2_3-Dihydroxy-3-methylpentanoate 0.329139602 0.260278577 0.291442985 0.178670322 0.291421431 0.25719373 1.371667487 0.361650889 1.859452621 0.253989925 0.450660054 0.416386365
Ga 0.000870378 0.001280301 0.001356913 0.000635783 0.003351237 0.001400448 0.299577383 0.001697008 0.420533473 0.001723199 0.011563898 0.001234354
"[Similar to: N-[(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -208.2231 Da]" 0.007356251 0.008722946 0.008636707 0.003509475 0.006602155 0.004754574 0.218066584 0.01149566 0.285577978 0.007639575 0.015118083 0.010433592
D-(+)-Tryptophan 2.547695279 2.000413053 2.622866243 1.169291999 1.971789425 1.571444957 0.48552832 3.743209106 0.68156317 1.876745439 3.129024042 2.623113805
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9885 Da] 0.152099684 0.118070474 0.123483363 0.060794008 0.093681568 0.082970079 0.4699726 0.144892635 0.659726738 0.0845331 0.132730495 0.156986464
HEPES 0.017986354 0.048220557 0.058260871 0.030892366 0.047506135 0.013849613 0.4683533 0.087707728 0.657453636 0.045388424 0.100166834 0.077885925
HP1760000 0.006879545 0.003276758 0.005179739 0.002562731 0.003111247 0.003716382 0.443288288 0.004769759 0.592695555 0.0037306 0.00461505 0.002452701
4-Imidazolone-5-propanoate 0.02584061 0.039479369 0.031384497 0.01573349 0.021963719 0.020734758 10.34895501 0.029941166 17.10089377 0.032228402 0.045839091 0.037603035
Asp-lys 0.002384355 0.003268605 0.001532341 0.002365522 0.003009091 0.002632999 0.341429932 0.000867162 0.465236175 0.002526117 0.00570842 0.007477498
"1,7-Dihydroxy-3-methoxy-2-prenylxanthone" 0.00418234 0.007117446 0.008810811 0.005734016 0.006276609 0.004371638 0.306326171 0.011634401 0.430898082 0.008388722 0.013815046 0.007255291
hexobarbital 0.026044739 0.026300396 0.019653812 0.008447156 0.005672974 0.028852176 0.216417399 0.045982922 0.303179932 0.025349183 0.055919011 0.067415742
Acamprosate 0.031390948 0.015484544 0.020656201 0.028875396 0.090932233 0.023025369 0.423174377 0.029566213 0.576902993 0.065039932 0.104425645 0.036897696
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8809 Da] 0.003594123 0.004528936 0.003512993 0.005493602 0.005941674 0.010676732 0.246392012 0.00658535 0.335078345 0.007612399 0.005578102 0.00545448
[Similar to: D-(+)-Tryptophan; ?Mass: -60.1386 Da] 0.008215526 0.029108721 0.011912197 0.003837262 0.01424987 0.030949711 0.246804501 0.019467069 0.335639305 0.003645761 0.016243566 0.022362021
[Similar to: D-(+)-Tryptophan; ?Mass: -0.1174 Da] 0.007995109 0.028984957 0.012274407 0.007128858 0.015247783 0.031429006 0.339423119 0.017936652 0.461595066 0.011177784 0.017381097 0.022708325
Octyl (4xi)-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-xylo-hexopyranoside 0.005713912 0.006699348 1.364119321 0.004406296 0.004509324 0.004467716 0.909112784 0.00499035 1.215522993 0.004434582 0.00476008 0.006427517
Dambonitol 0.053848572 0.051183139 0.095522265 0.035679476 0.058865005 0.068556099 0.403135457 0.093196637 0.724398624 0.048650379 0.072417558 0.112698621
iproclozide 0.043370275 0.085250891 0.042853811 0.015253847 0.022922717 0.028488523 0.406001531 0.037174736 0.543574634 0.017717062 0.025987768 0.082074698
Val-Met 0.021693493 0.016259493 0.026586486 0.006286696 0.019701575 0.025270956 0.223736505 0.045327071 0.291391639 0.040968441 0.047354825 0.056880976
alpha-L-Arabinose 1.744126737 2.360363441 2.083511861 1.311818379 2.114733436 1.597989024 2.437457669 2.468849896 6.062461153 2.202763362 3.324337874 3.300300388
Cytarabine 0.302770964 0.385212776 0.302497637 0.212439684 0.383964238 0.24365137 0.391270705 0.497597422 0.523852286 0.37073211 0.595551087 0.628678953
epsilon-(gamma-Glutamyl)-lysine 0.045410199 0.017283109 0.061208561 0.06140668 0.059736877 0.063043695 0.254414789 0.045960119 0.331346654 0.059746683 0.05490074 0.033601626
Versicolorin B 0.020159088 0.01646429 0.025128143 0.022661639 0.023051684 0.024126539 0.320098583 0.01884474 0.416892411 0.023135359 0.022943597 0.015710696
L-Phenylalanine 2.016922676 2.595464445 3.318482514 1.538601432 2.281999862 1.540502208 2.806781705 4.287234159 1.110034925 2.620015388 4.618912521 3.160848026
"2,3,4,5-Tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one" 0.020159087 0.016464303 0.025128152 0.022661525 0.023051765 0.024126537 0.310886814 0.018844732 0.404895117 0.02313539 0.022943606 0.015710696
DL-Phenylalanine-6C13 25 25 25 25 25 25 25 25 25 25 25 25
N-[(2S)-2-Hydroxypropanoyl]methionine 0.043239939 0.032073665 0.05731924 0.031215541 0.051437412 0.060863609 0.594494535 0.082612732 0.80006479 0.069227045 0.106653393 0.073952808
"7,8-dihydro-8-oxoguanine" 0.483157709 0.304896724 0.429411751 0.240755692 0.33157318 0.242905363 0.260671306 0.492264433 0.35266512 0.220774736 0.316032092 0.45168811
Gly-DL-Phe 0.005054865 0.007075411 0.003743551 0.00115052 0.001415098 0.003978914 0.21080331 0.01206931 0.285198151 0.014408105 0.009276984 0.020873482
"L-Serine, anhydride with 5′-adenylic acid (1:1)" 0.041247352 0.016572118 0.023104568 0.024780326 0.022007676 0.036452205 0.383791931 0.022453479 0.535608262 0.02585671 0.010329901 0.02748428
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8808 Da] 0.094516055 0.074484354 0.069483253 0.042374878 0.034687494 0.047648669 0.324492212 0.103925585 0.459915302 0.032389858 0.061788057 0.054668306
[Similar to: D-(+)-Tryptophan; ?Mass: -84.1151 Da] 0.094518835 0.074485682 0.06948372 0.042375455 0.03468768 0.047647936 0.223956251 0.103928183 0.317421814 0.032390481 0.061790151 0.054668307
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid 0.03743624 0.026976156 0.016527584 0.016185249 0.016329786 0.027170582 0.415100011 0.010488307 0.573379809 0.012662157 0.010851768 0.032552533
3740 0.000887379 0.001244857 0.001515645 0.000497455 0.000630965 0.000589155 0.29673641 0.006980497 0.403285544 0.002216589 0.003457473 0.001237692
Guanosine 2.071158788 2.380512617 2.339875142 1.498777014 2.170946087 1.634689323 1.521302474 2.631371496 0.777511116 2.259799512 3.035233544 3.169479977
Isoxanthopterin 13.73759051 4.007368401 17.04730818 1.974725006 3.591100301 2.519704517 214.5504123 25.88380119 275.1963094 1.937466149 3.780632103 5.432488646
Oroticacid(vitaminB13) 0.110877471 0.084702811 0.25634828 0.177382527 0.327392391 0.25716379 0.245377856 0.326274184 0.366044063 0.411866554 0.531385516 0.358134894
Desmethyl Lacosamide 0.045260132 0.029216439 0.168201449 0.102191558 0.046603166 0.037710765 0.201587958 0.159245677 0.30072019 0.077171614 0.186085428 0.091204413
"N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysine" 0.019195781 0.005383022 0.028973357 0.01504786 0.007935117 0.02312594 0.31939425 0.019359109 0.476458516 0.019898257 0.017385369 0.015237279
Treosulfan 0.712561843 1.049084752 0.615164431 0.436627236 0.431260996 0.571059639 0.485135893 0.621565074 0.723704723 0.614581616 0.635204058 1.268878996
DL-?-Leucine 11.01261739 14.22702098 20.58044019 8.702301097 11.38823129 8.766893603 38.73284538 32.32295499 61.04763922 15.98632633 24.85619954 17.00070432
Norepinephrine sulfate 0.071482334 0.059099452 0.081149183 0.030023104 0.038332456 0.037156901 0.484648137 0.081097345 0.72297711 0.055682796 0.069886488 0.075615019
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0356 Da] 0.017479655 0.023106265 0.022157372 0.009875425 0.015887146 0.018342724 0.462181493 0.027315423 0.689462344 0.021367842 0.024721922 0.04754036
"Glucuronic acid-3,6-lactone" 0.410301339 1.522559619 0.906503226 1.797971075 0.978266422 0.294583539 10.14277703 0.919535632 10.82871774 0.495699014 1.081507829 0.763272376
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1874 Da] 1.109591975 0.049401271 0.141895575 0.087924583 0.112742886 0.081928743 0.312540291 0.129851813 0.502361096 0.123581581 0.192164585 2.024385973
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -259.2454 Da] 1.109511973 0.018817357 0.141897294 0.087926763 0.112740706 0.081917103 0.343779142 0.129845257 0.552572809 0.12358386 0.192158467 2.024404106
Ala-Tyr(Alanyltyrosine) 0.074245287 0.103604354 0.140053055 0.022322271 0.067864869 0.059129312 0.235275268 0.132777479 0.378169294 0.109020947 0.143591064 0.194814781
"5,6,7,8-tetrahydropterin-6-carboxylic acid" 0.052820073 0.018428215 0.200311311 0.032325217 0.044015095 0.017700437 0.28853126 0.244738178 0.453653354 0.073251884 0.097278334 0.034662549
4-Pyridoxic acid 0.589422921 0.282875186 0.472620628 0.88327809 0.874368267 0.402729586 0.21481742 0.385530308 0.345286408 1.533911044 1.040265027 0.816517205
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0906 Da] 0.473624669 0.320894821 0.251378484 0.077679201 0.13138737 0.10768353 0.266877931 0.411894189 0.417257852 0.231923986 0.470429803 0.661441545
N-Acetyl-beta-D-galactosamine 0.483581378 0.468132511 0.556817284 0.318076687 0.510651333 0.35640711 0.26152636 0.999388268 0.409189593 0.482262178 0.817234308 0.705337214
Norepinephrine(Noradrenaline) 0.002947068 0.059414638 0.003666512 0.057329438 0.011722341 0.001997413 0.238342226 0.006440732 0.37361187 0.006100593 0.007694535 0.028098619
Oxaloglutarate 3.650903333 19.49739445 2.944899734 8.096831645 2.304309166 2.493802456 9.076778812 3.974899041 4.642216193 1.469600183 3.223676486 5.909353015
2-Oxosuccinamate 0.072009123 0.049351704 0.054362589 0.059521113 0.122697824 0.058414823 0.350170268 0.097709532 0.54890722 0.124473182 0.154441832 0.026880657
meglumine 0.067666777 0.030949429 0.178405001 0.137147493 0.183312339 0.153641781 0.187596013 0.186944464 0.295958986 0.155902631 0.189822384 0.036024326
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1962 Da] 1.068951315 1.603333525 0.830263148 0.489883959 0.54046348 0.995088556 0.557760311 0.90739402 0.878829857 0.586098119 0.60542786 1.449896594
8-Amino-7-oxononanoate 0.12246769 0.113590275 0.064080423 0.077419345 0.056870517 0.056652856 0.210733133 0.066215995 0.315031048 0.060816472 0.060761704 0.147198227
Fludorex 2.507647353 2.027199032 1.004480226 1.395764389 0.818474518 1.265082616 0.313046359 1.031426184 0.4919464 0.669636189 1.057782237 2.784604452
[Similar to: Pantothenic acid; ?Mass: 0.0070 Da] 2.94404206 3.240941462 0.677178449 1.104836488 0.882169793 0.91915997 0.506568762 0.736165212 0.55653393 0.883420157 0.461237981 3.888037478
Pantothenic acid 9.67203354 7.385184163 11.5464193 9.903855355 10.37006561 7.648169569 0.239188394 15.02785567 0.375880013 15.20072277 18.30270482 12.93608558
2-Amino-4-oxo-6-(1'-2'-dioxoprolyl)-7-8-dihydroxypteridine 0.061380008 1.541386766 0.03437502 0.829619615 0.148466622 0.021001007 0.574595433 0.093357209 0.928871438 0.04011403 0.044560671 0.317132338
Neopterin 2.992621268 0.891100686 3.00533406 3.203735889 3.001938194 2.362804979 0.413699634 2.781169172 0.65764775 1.021640847 2.504236786 3.082175972
(M)-murrastifoline-F 0.172303333 0.157264511 0.268492204 0.187388686 0.124337068 0.231770415 0.474310315 0.242335309 0.748568115 0.260007772 0.246013238 0.356867786
Thiocarlide 0.056990793 0.021337985 0.024277828 0.036774056 0.021945677 0.023910499 0.215460739 0.013813349 0.351827724 0.020681518 0.05282409 0.053620075
mebutamate 0.220368852 0.063853124 0.144573321 0.073243251 0.14694277 0.1419581 0.310597993 0.314364526 0.486805528 0.351760643 0.282717627 0.465559291
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate 0.746711917 0.791146758 1.690120779 1.572286182 2.001473293 1.213900383 14.60709858 2.096589198 13.04755769 2.365783889 3.177091884 1.737469301
DL-Malic acid 7.350062297 7.14906715 6.074970464 7.755146288 6.764776773 5.902090859 77.88992548 7.093801042 111.2881553 5.724278229 6.77471747 11.36104209
L-Djenkolicacid 0.404130932 0.563924625 0.302227501 0.270762018 0.172630756 0.29497749 0.924365258 0.262221805 1.405709086 0.313796546 0.309856038 0.907275175
D-(-)-Fructose 2.598700158 2.775498366 6.370221394 3.29363958 4.654616322 3.009048868 2.680974877 6.628110392 3.412967653 5.638585974 7.684009447 5.508171526
L-Tyrosine 0.432239421 0.475949461 0.732326302 0.6111315 0.771237145 0.535292192 0.347146096 0.799820294 0.435749435 1.001292089 1.446790634 1.139235421
Furagin 0.439564361 0.163445183 0.113957107 0.068025771 0.137207576 0.101859244 0.534874462 0.737976662 0.813399124 0.361483147 0.238918803 0.235807007
"1,3,7-Trimethyluric acid" 0.07135554 0.257436791 0.220173895 0.163648078 0.219587441 0.169049031 0.156443 0.228406743 0.237907412 0.249830303 0.244853865 0.027861008
AminoDHQ 1.215168462 1.143880938 1.236297806 0.988192895 1.097238574 1.068339346 2.599089325 1.470990839 3.508171687 1.218641328 1.649522276 1.728890225
[Similar to: NP-021038; ?Mass: -164.2242 Da] 0.658875116 0.678903297 0.732090214 0.521308387 0.631266083 0.437105681 0.303960739 0.893421931 0.502886823 0.845286928 0.97703645 0.964570913
D-Methionine 0.504280614 0.357426495 0.952583713 0.412188342 0.46447656 0.358425416 1.20677495 0.863243164 1.815372264 0.7477162 1.086407674 1.032940608
his-asp 3.028581761 3.346925352 4.039006668 2.115597547 2.353980126 1.926556681 1.052260202 3.837966565 1.669448629 2.566536478 3.534518881 4.750934135
DL-Lactic Acid 484.4438655 509.4776217 792.7965668 506.7927234 677.9413607 569.776907 4622.743538 916.1435846 7146.520064 937.1892736 1122.050952 1017.355514
D-Iditol 0.289674221 0.075982084 0.769438003 0.313591257 0.387072528 0.281091732 0.585694999 0.47891582 13.20860587 0.37235706 0.369836566 0.25991931
clazolam 0.147319558 0.167281808 0.119691532 0.135707063 0.143437612 0.134162123 0.376009094 0.123866594 0.577670387 0.14919891 0.158083204 0.232479783
Cyclopenol 0.508022504 0.553666838 0.384277145 0.446473511 0.397412172 0.359636756 0.372386481 0.453169212 0.572104893 0.47828554 0.53380794 0.638323874
1_3_7-Trimethyluricacid 2.406771906 4.581210174 3.035497754 1.57866382 1.483765649 1.136560486 0.460962733 3.188564326 0.698239765 1.576840704 2.342200794 3.503889632
[Similar to: Glycerophospho-N-palmitoyl ethanolamine; ?Mass: -267.2023 Da] 6.810502375 6.144303171 7.839641813 9.194365624 9.653234312 7.342279778 6.485948672 10.04584325 6.094101241 10.07458968 10.72344608 8.008776655
Secnidazole 0.41887107 0.397175906 0.444014356 0.651495497 0.377161566 0.467166131 0.709761113 0.577702982 1.055717492 0.367690994 0.494065762 0.508884837
Ethylmalonic acid 26.12867197 19.3087346 41.90957753 8.99421399 9.903367894 8.672472528 84.13544697 37.18252409 118.2145626 12.60628917 15.20897449 19.75116038
N-Acetyl-DL-serine 1.111784918 1.109753333 1.521154732 1.158492294 1.389593932 1.114129241 1.837813358 1.745562059 12.40904731 1.791528414 1.944494639 2.315357321
Ethyl acetate 1.891240523 2.928038898 1.007867728 0.448381669 0.445827392 1.425366601 1.054708427 0.353756344 1.403815627 0.192819767 0.196439311 3.69738919
Methionylleucine 2.372539555 2.302900865 1.635469116 1.585732473 1.565727748 1.980488167 2.683176746 1.604264928 4.248284538 1.475182176 1.482161686 2.618994069
N-Acetyl-D-glucosaminate 0.166590969 0.173207342 0.24029363 0.839102988 0.155005523 0.117238173 0.425485263 0.220535181 0.648812071 0.21608781 0.276174453 0.322180281
Taurine 266.9841449 305.4498291 317.3175517 236.8880207 298.2339944 237.7234567 107.2927907 376.2052937 83.93924951 355.5517932 447.1705594 450.8712925
5-Aminovaleric acid 4.347702198 6.230219024 5.542458877 3.724609918 3.734437482 3.230863557 31.97617661 8.969751107 54.87709638 5.131357993 6.383184322 7.770979244
Tris(hydroxymethyl)aminomethane 0.076449388 0.05606253 0.175128037 48.37796931 0.263300767 0.151739228 0.566964671 0.496860277 2.085520887 0.715724235 0.641689963 0.369768802
Deoxycytidine 1.533694103 2.12400675 2.340817255 1.454457786 2.815648766 1.721632204 0.342433764 2.069835886 0.514402497 3.315835567 4.133005029 4.269013108
3-Methylcrotonylglycine 0.030844572 0.452750855 0.01743068 0.540302857 0.135025474 0.031750985 5.91559083 0.023862239 5.240916011 0.053383912 0.061966617 0.258788798
formyl-isoglutamine 0.083366952 0.108995807 0.119124411 0.115482063 0.2343101 0.16417116 0.203207273 0.131002367 0.321656793 0.213614573 0.307140861 0.356089046
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid 0.565130654 0.524592674 0.807016725 0.430499924 0.035933648 0.302408351 1.655214024 1.053965767 4.901636061 0.608972449 0.645488145 0.056563026
5-hydroxy-2_4-dioxopentanoate 3.553244247 7.038768053 6.70373936 8.577116075 5.852982329 3.812289629 191.3352454 9.063261629 133.1094161 6.855954085 8.488993733 7.329793155
DA9185000 11.1725761 14.28747311 2.900771902 4.380200614 2.599953737 5.377519763 1.120611211 2.525256315 1.491532151 5.683355481 5.361180135 10.50746859
2_2'-Iminodipropanoate 1.059599786 1.065590295 0.991393965 0.707386096 0.867921292 0.643281687 1.46113828 1.106079039 2.232033524 1.031486755 1.214733048 1.136124286
4-Acetamido-2-amino-6-nitrotoluene 0.075471992 2.576680316 0.101803224 2.837281185 0.891348391 0.148922397 2.566665381 0.123803806 0.97780936 0.270730877 0.492265584 1.557903594
L-gamma-Glutamyl-L-leucine 0.722066399 0.542406977 0.968649241 0.329101712 0.870267449 1.385602565 0.995044961 1.903499729 1.487466161 2.12302 1.872959057 1.495619262
"(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid" 0.112190592 0.080254249 0.103064183 0.050810439 0.093300539 0.069703231 0.201290675 0.111085469 0.307013207 0.08810489 0.133142048 0.133978838
Terephthalic acid 0.128981999 0.131641958 0.11726214 3.81024019 0.14657561 0.140549729 18.19604484 0.072685168 32.58276094 0.077921599 0.140673621 0.31350189
[Similar to: NP-018741; ?Mass: -280.1107 Da] 0.63804644 0.796482235 1.091403397 1.717502025 2.257799559 1.051572314 13.56700965 1.922217014 13.14342156 3.126158595 3.986603978 1.528811007
Pregabalin 0.09560351 0.098392754 0.127595393 0.081513199 0.108277358 0.086673339 0.26126171 0.168136804 0.387737132 0.141003064 0.186222324 0.145509926
S-Sulfinatoglutathione 0.337974955 0.405737633 0.092570228 0.145137148 0.104714812 0.116553972 0.133501636 0.080825085 0.196269877 0.081405561 0.086232683 0.342133896
Glycerophosphoglycerol 1.257850061 1.643670464 0.963616399 0.607534563 0.781727904 0.519222059 1.432974032 2.214195699 0.736264047 0.970684652 1.300916964 1.362315439
3-(Pyrazol-1-yl)-L-alanine 1.638924622 5.43660974 1.476054579 2.49734122 2.473771396 1.924041586 318.5903922 1.728038284 146.6440043 2.228786103 2.627567518 4.799579682
4-(beta-Acetylaminoethyl)imidazole 0.967555001 0.846245337 0.916319681 0.850031187 0.970517947 0.99472947 0.344133594 0.85514093 0.53459615 1.220991914 1.379617382 1.871146704
N-Acetyl-L-histidine 156.4455613 137.8147005 147.346721 137.840678 162.4186647 164.5862943 24.71303534 137.9973498 19.56040348 186.4357458 224.3999273 300.1510562
8-DEMETHYL MEIQX 0.44964121 0.408754897 0.43156704 0.40195289 0.46992457 0.497319209 0.343444329 0.438746658 0.533525408 0.534732309 0.701475163 0.843756217
Creatine 26.01666377 28.97256985 30.9418833 23.59753375 31.97871836 23.20599961 3.167621061 39.81878611 1.501757573 38.53053349 47.27950616 44.42320504
(+)-Flesinoxan 0.030735524 0.050591681 0.018446361 0.020920169 0.02665897 0.016929959 0.311077898 0.034181983 0.484675589 0.030507801 0.017212893 0.038036991
"4-Amino-7-(alpha-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" 0.091183965 0.070937659 0.063798666 0.087455624 0.048596856 0.038710658 0.248074835 0.119408376 0.386513531 0.066126266 0.084254162 0.094620687
Prazepam 0.020363788 0.013370577 0.01931995 0.023973313 0.021277594 0.017924097 0.186218691 0.040303725 0.29598526 0.030463783 0.02037522 0.029698807
1D-chiro-inositol 14.3290666 15.58506841 17.69726613 10.3092622 14.64088698 10.6686431 15.76907754 18.812631 12.08749514 16.65603483 17.17373713 21.34704528
"Salicylic acid, 5-nitro-" 0.225653133 0.066908586 0.157520071 0.060273136 0.059998089 0.050631203 0.655898152 0.224311852 0.744015318 0.037691641 0.033111087 0.114138738
1-Methylhistidine 0.172519264 0.170307177 0.226096594 0.286780761 0.481712812 0.240368536 0.381204075 0.249326889 0.571329758 0.555082648 0.843724466 0.429970193
pyrazosulfuron 0.075010165 0.072510581 0.094287082 0.140638474 0.167869755 0.112858887 0.394807999 0.087624061 0.591020265 0.188340448 0.221107714 0.217195292
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 0.14805432 0.141652944 0.170514397 0.370307358 0.404521166 0.203004168 0.363434888 0.188991364 0.544055298 0.454087783 0.706155146 0.365814203
MEIQX 0.061234012 0.063423133 0.078909467 0.184245253 0.206344066 0.088127797 0.378628832 0.09729854 0.566800351 0.219659036 0.331038629 0.175863373
N5-(L-1-Carboxyethyl)-L-ornithine 0.18420817 0.19272587 0.216132776 0.168925493 0.124221234 0.148680237 0.406614592 0.297526475 0.603497272 0.278310742 0.413347139 0.487167563
4-Oxoproline 16.6466947 18.7195189 18.27490781 14.91986359 17.87169584 15.26220052 39.61859315 16.82524311 98.49361182 18.94439992 21.51388178 29.52527875
Zalcitabine 17.52682408 18.17119906 22.21721268 49.25454385 52.74546428 26.59483181 3.848848315 24.53085046 3.670900284 57.76807305 86.99717233 48.71832829
O-Succinyl-L-homoserine 0.163897877 0.169726239 0.238045418 0.835602526 0.153083306 0.115428557 0.197805045 0.218434003 0.308530951 0.214082858 0.273937379 0.317889097
MFCD00025555 0.10266223 0.093229572 0.116952305 0.179796663 0.057782052 0.063093332 0.292811153 0.143181398 0.456718905 0.087812474 0.085124094 0.116509013
"[Similar to: (3?,5?,9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -470.3203 Da]" 0.160176888 0.185475526 0.177634089 0.059299293 0.087331527 0.05660123 0.456236413 0.149596564 0.686129962 0.076041418 0.080993364 0.178748717
6-Acetyl-D-glucose 0.463362389 0.578725913 0.807931338 0.515059521 0.197095646 0.414491003 2.244842265 0.803559976 2.822757983 0.380926494 0.840661619 0.663004793
"[Similar to: (3?,5?,9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -455.2549 Da]" 0.043501986 0.034839401 0.356889816 1.896574813 0.226616752 0.074593485 0.258191726 0.363321867 0.386755875 0.266711767 0.567704662 0.103768788
N2-Acetyl-L-aminoadipate 0.012708441 0.017512702 0.028161887 0.081071454 0.021107372 0.011581352 0.255916113 0.019628615 0.378727792 0.020313108 0.037861853 0.01526582
Azanidazole 0.058332902 0.045269345 0.050324138 0.102515444 0.032463765 0.033201036 0.234354184 0.067131925 0.354260907 0.063880321 0.087341788 0.094031954
Ascorbicacid-2-sulfate 0.049132267 0.085635187 0.057409891 0.173120035 0.153308572 0.113420867 0.191855996 0.096595148 0.299212615 0.22086971 0.265358157 0.198173223
trimethadione 0.01270824 0.017512539 0.028162347 0.081068562 0.021107717 0.011581169 0.279196244 0.01962881 0.435425735 0.020313311 0.037862472 0.015265578
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine 0.656336788 0.673671773 1.089460141 3.073576335 0.773385336 0.540607401 0.219617174 0.886036636 0.331949062 0.909753744 0.809103181 1.037197612
2-Aminomuconatesemialdehyde 0.036496667 1.148039176 0.072167887 1.819205209 0.407712136 0.07609377 0.188402297 0.083600835 0.284768102 0.098845284 0.228926626 0.553304076
beta-Glycerophosphoricacid 17.00241416 29.49286182 3.588068053 6.275792987 5.132510248 4.621669408 16.24115019 5.709815173 40.27728532 5.731823755 6.776081243 28.24298386
Peroxydisulfuric acid 0.230886528 0.279482146 0.103792318 1.145028079 0.556986368 0.613436371 25.31143308 0.204250026 37.44422974 0.525979403 0.465163234 0.344032269
Maleic acid 8.402071739 9.983203937 11.49290935 8.457235414 9.956823619 6.849245987 15.97830046 14.15107318 22.12081208 12.01956858 15.66133256 16.40966272
N5-Ethyl-L-glutamine 0.462906628 1.114924052 0.848696033 0.460379597 0.34198156 0.280369189 0.805575344 1.786472108 1.224904155 0.463108449 0.448242617 0.586347657
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 136.5413337 161.7832287 178.5313975 188.2995865 214.8273868 173.507548 58.21180468 210.6993342 54.79239314 248.4979892 315.0874551 273.2386056
2-Aminomuconate 0.852992488 0.996533635 1.095959487 0.160926408 0.052458078 0.061958252 1.846776654 1.242087338 2.588078376 1.44324062 2.006208045 1.753037019
2_6-Diaminoheptanedioicacid 1.472229398 2.199646286 2.760447488 1.525818926 2.123598317 1.739044433 0.89970952 3.463393585 1.396469276 2.757547863 2.702058454 3.271873402
(R)-2_3-Dihydroxy-3-methylbutanoate 2.787957359 3.620269868 2.557106657 1.551928213 1.005137898 1.750727224 0.247441464 2.080716098 0.386489094 1.171590557 0.97715084 4.385558824
D-(-)-Glutamine 110.4066127 133.8135341 143.5070905 101.3655 118.5985584 97.63056965 41.42079289 161.4803318 59.63731842 134.3346279 185.0991521 195.7180316
6-Acetamido-3-aminohexanoate 0.125546889 0.157728164 0.194227788 0.083803866 0.199027581 0.076317415 0.248259277 0.185714039 0.381185229 0.124920789 0.287165939 0.171150851
Succinyladenosine 0.791454893 0.682429698 0.884355366 0.593327652 1.167057293 0.688716898 0.488324814 1.264433146 0.749789528 1.499477972 2.202349682 1.234869339
[Similar to: Taurine; ?Mass: 129.1076 Da] 0.096514973 0.076484064 0.172191579 0.049841194 0.177088738 0.158925849 0.562716823 0.206662422 0.847486736 0.066266341 0.084139317 0.031718299
Ggamma-L-Glutamyl-L-glutamicacid 0.048644509 0.027843542 0.097165977 0.041463822 0.093307883 0.040850054 0.224619354 0.141362315 0.3416072 0.198626844 0.260568882 0.075929638
sn-glycero-3-Phosphoethanolamine 10.11837147 10.62453825 14.36127706 9.896344933 15.28436793 9.39826831 12.49267108 17.65793407 11.37283933 17.61748615 16.7203757 15.06367892
D-Ala-D-Ala 0.783985811 0.826355738 0.959937828 0.427696573 0.545435358 0.642132556 0.351021217 1.255232339 0.528706327 0.955894568 1.00420995 1.894345736
D-Erythrose4-phosphate 0.43685536 0.319224464 0.36394396 0.375497209 0.425389347 0.523462202 0.881857033 0.486809449 1.399571089 0.836418337 0.799818402 0.617895879
2-Dehydro-D-gluconate 2.482942537 2.784944668 2.972672319 2.146558502 3.183932189 2.669017234 2.503514144 1.721588954 10.12645577 4.10622446 1.617176537 4.842405083
Nitrilotriaceticacid 0.025192087 0.076307353 0.033629442 0.061363605 0.025148645 0.079638663 1.477745515 0.131126536 1.765814562 0.240336483 0.235413988 0.045740429
Streptamine 4-phosphate 1.0082654 0.619549143 4.786333254 1.717688514 5.513548924 2.295010993 0.740024896 8.113960911 1.174576317 7.206843547 10.99761589 1.55676127
L-Homocysteicacid 0.141610945 0.165915883 0.227794262 0.215739913 0.362184969 0.188347916 0.515662732 0.322326925 0.818466022 0.452970377 0.612468132 0.331804882
N-Formyl-L-aspartate 0.194278085 0.233578371 0.38535612 1.544056568 0.448359785 0.348891327 3.424704111 0.352402878 4.656706638 0.609262524 0.797214647 0.389694998
D-(+)-Maltose 2.442126023 2.61250249 3.682511357 2.307145166 1.732438049 1.073494083 48.03233412 3.798235607 82.07849476 1.663326215 2.423436803 3.048055494
[Similar to: Glucose 1-phosphate; ?Mass: -69.9743 Da] 1.937367596 2.558447659 0.92307176 1.200891163 0.858837533 1.15691464 2.832065818 0.764881869 6.006853337 0.777014995 0.639081017 2.068133958
"(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" 0.257535213 0.164630578 0.687010473 0.299103882 0.718849763 0.377851691 0.223648305 0.990577505 0.326950131 0.996216606 1.182983826 0.444512482
(2R_3S)-2_3-Dimethylmalate 2.433041353 2.525718865 4.935675492 3.137021162 2.418374301 1.495386453 79.8623837 4.557943884 123.2258095 2.750404365 3.275699245 3.367720501
L(+)-Citrulline;2-Amino-5-uredovalerate 1.833723065 1.540672401 2.715033257 0.905898404 1.213303343 0.885503616 78.09649846 2.683049751 3.991157732 1.35028981 2.249639831 1.750222971
[Similar to: Taurine; ?Mass: 129.0430 Da] 0.612315508 0.501851235 1.26798818 0.64724733 1.197918195 0.675971936 0.375763271 1.908702509 0.536578777 1.911530662 2.128839762 0.934919192
N-Acetyl-L-citrulline 0.023067507 0.012604142 0.089989684 0.074428182 0.032756639 0.016372555 0.425363742 0.067054874 0.607406775 0.023299522 0.087953374 0.080370562
gamma-L-glutamyl-L-tyrosine 0.119176484 0.11036317 0.168869292 0.091166262 0.151284486 0.200792191 0.297896421 0.266300857 0.42538723 0.228791914 0.284435093 0.267799283
Ala-Pro(Alanyl-Proline) 0.751907067 0.479691815 0.983654922 0.333185935 0.575480098 0.831972322 0.427320603 2.259800961 0.616685539 1.987355679 1.237839064 1.29289613
Threonylserine 1.131204292 1.416260642 1.462213129 0.702941506 0.982525723 1.048334787 0.590505693 2.078480122 0.893071211 1.775825501 2.072201729 3.109384477
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1444 Da] 0.308806068 0.179976602 0.150697672 0.044933074 0.418522185 0.027359383 0.352050478 0.377826921 0.530837902 0.338939382 1.815612707 0.569906471
afegostat 0.149451161 0.162390899 0.216784082 0.156490081 0.192973133 0.134017907 0.717660198 0.302040388 1.108229886 0.297515841 0.40163216 0.172378294
EDDA 1.778495163 1.825209004 2.141882497 1.203615945 1.226460354 1.765451338 0.884629712 2.630610791 1.355440113 2.214297306 2.281455884 5.51657708
D-myo-Inositol1_2-cyclicphosphate 0.440536716 3.249515762 4.333199003 3.309366655 4.371203604 1.25224523 0.227174883 2.947617121 0.348122709 3.873769981 4.53881034 4.834935852
Octanoyl-glycerone 3-phosphate 0.144651857 0.059521271 0.101288629 0.025748911 0.071299344 0.145160831 0.297191817 0.2640376 0.455416633 0.192594468 0.16240375 0.205602151
[Similar to: Taurine; ?Mass: 128.9044 Da] 0.006453288 0.007619955 0.150693154 0.047432169 0.412236079 0.027540411 0.37305748 0.386164749 0.565112833 0.349628198 1.862974182 0.010158267
L-gamma-Glutamyl-L-valine 2.47210129 1.862522549 2.305361947 0.696133037 1.384204692 2.414010575 1.00297879 4.954338946 1.496773995 4.364892468 3.506357028 4.787029683
Glycylglutamine 0.062168334 0.030497627 0.0274681 0.018718405 0.055855683 0.061486291 0.495467409 0.076830184 0.802166414 0.076278678 0.071550027 0.09284792
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1445 Da] 0.331498802 0.193973978 0.46950121 0.39026831 0.672422177 0.685458074 0.407050571 0.489528669 0.620164774 0.720519767 0.695085031 0.720109819
N-(2_3-Dihydroxybenzoyl)-L-serine 0.136120023 0.09660041 0.371799259 0.198246517 0.388208631 0.263764081 0.310084202 0.527622696 0.46397031 0.545300421 0.675787402 0.30004387
Glutathione 0.458691061 0.033306482 0.133099484 0.281418877 0.01068207 0.085151161 2.911947986 0.05089683 2.909642069 3.050675625 0.03108692 0.059409145
?-Aminobutyric acid (GABA) 6.675003268 7.753567351 5.950027267 5.548972537 6.212234236 5.540367518 54.16224231 6.067754512 66.38477732 6.856956611 7.306519634 12.2598981
ophthalmic acid 0.491923529 0.376029388 0.626612562 0.485052426 0.530449465 0.438724257 0.622395049 0.882465473 0.923668544 0.952875336 1.092388856 0.813338511
L-Glutamic acid 561.5776032 613.879477 495.6242201 435.2082058 466.1391444 438.716199 465.7634896 480.9697172 853.1124873 551.1547307 554.7808367 993.9749775
S-Allyl propanethioate 0.454736841 0.537326332 0.457276161 0.389811396 0.406810127 0.420026811 0.567060407 0.452858436 0.836162094 0.485116116 0.536819123 0.92106529
4-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranuronic acid 0.078466878 0.084822556 0.118609861 0.069146473 0.084670894 0.075694536 0.229805496 0.14048687 0.334572915 0.106405857 0.102765213 0.163759025
N-Gluconyl ethanolamine phosphate 0.272490794 0.580428785 2.002946197 1.399919173 2.50285913 0.959830158 0.576888348 2.702171031 0.857177293 3.319453051 5.686188241 1.052103651
"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate" 0.015368855 0.018586358 0.069639458 0.063604949 0.12870948 0.126133192 0.543897788 0.061008451 0.808157827 0.078079998 0.130876574 0.033888652
N-Acetylneuraminic acid 13.42320306 14.02380777 22.31237943 12.76277286 13.44815649 8.195400629 162.1809454 22.35356542 132.6304135 14.88773192 26.01805192 20.64920007
D-Ribulose 5-phosphate 1.063954496 0.334558767 2.38624563 1.836869161 8.027921171 4.329673185 1.479120138 1.896433592 1.251002424 7.515735543 9.014039547 2.255164213
Ser-Ser 2.045412858 2.141633001 0.727340573 0.223241218 0.287000648 0.708582168 0.774820944 1.142025327 0.78403031 1.249866277 1.085761549 3.804336805
3'-UMP 7.672419123 3.679792783 3.626859004 2.770780681 3.661064111 4.53881915 4.851216968 4.487887181 2.59905251 5.057670528 6.169541352 5.66567839
gamma-Glutamyl-gamma-aminobutyraye 1.786932041 1.448344562 1.4795076 0.460540273 0.938103246 1.201862802 0.333092209 2.119693799 0.495514892 2.150691484 1.787077261 3.204822408
[Similar to: ?-Cyclodextrin; ?Mass: -408.1256 Da] 5.910556213 5.123882243 8.184394856 3.909518476 1.204959915 2.834525787 1.157791825 8.480826494 2.094365279 4.420408451 5.187273072 5.810638523
1-Deoxy-D-altro-heptulose7-phosphate 11.2595016 10.44152133 17.23208329 12.45001504 18.08430271 15.22301052 1.352671838 15.92119109 1.019236425 18.78562352 18.77305189 20.87013473
APM 0.216466685 0.195009909 0.19085237 0.059279969 0.050436839 0.062243808 0.291684732 0.235259056 0.437464895 0.061155596 0.060929446 0.142648298
"3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropyl hexopyranoside" 3.890031985 3.407609036 5.163809395 2.508981648 2.592825679 1.850567317 8.05135996 0.411242408 7.673246383 2.89743618 3.310854117 3.933841887
Gly-Ser 0.439519396 0.614974024 0.261236407 0.2182176 0.163056762 0.214838267 0.566065817 0.218861164 0.846711197 0.268494037 0.192096786 0.893802403
N-Succinyl-L-glutamate 0.170791517 0.133814624 0.427145924 0.354379142 0.466228882 0.295383249 0.208423185 0.545565005 0.312556412 0.685444229 0.496383223 0.323812749
[Similar to: [(6-O-Hexopyranosylhexopyranosyl)oxy](phenyl)acetonitrile; ?Mass: -115.1459 Da] 0.030947908 0.014285529 0.228331573 0.153326089 0.272783063 0.214849197 0.264291884 0.268759 0.395323106 0.262159588 0.405292506 0.141810901
[Similar to: UDP-N-acetylglucosamine; ?Mass: -321.0007 Da] 3.872599793 0.791203314 1.059286638 0.988444212 0.998643972 1.145502995 2.413288097 0.993238363 1.110471163 1.066913404 0.243833449 1.676492391
2'-Deoxyguanosine 5'-monophosphate (dGMP) 14.72162264 13.44521824 12.09428531 12.84262478 21.67536488 20.55910909 59.68606574 16.8237831 105.4729838 25.17546627 30.7610564 31.37226678
N-Acetylaspartylglutamicacid 0.473616103 0.306745226 0.686047971 1.158135332 1.096491132 1.170476868 0.251446902 0.602754185 0.387189434 1.403288473 1.02935331 1.598552525
UDP-N-acetylglucosamine 1.13259517 1.123430829 6.691396578 3.929643337 5.656925365 4.085259471 0.269512588 9.401160498 0.415008904 8.110696202 8.435224486 3.723498648
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 2.031510956 2.067546601 1.088006445 0.917410428 0.90637637 1.06700456 0.437245659 1.074966445 0.363690342 0.901066245 1.016770723 3.415640695
GMP;5'-GMP;Guanosine5'-monophosphate 4.433066717 4.739306991 7.202166092 6.426379017 7.707881722 7.96074887 21.12141368 8.158697656 40.46229045 9.549516491 10.29487551 14.98553208
[Similar to: Guanosine 5'-diphospho-D-mannose; ?Mass: -279.9745 Da] 0.216747158 0.361004396 0.714483132 0.013769961 0.016238217 0.013473713 2.460302321 0.601698442 1.741171892 0.033910711 0.020733589 0.033978736
D-Xylulose 5-phosphate 7.379008322 6.157685007 5.838336193 7.076128573 9.010197278 13.66452637 15.8892574 5.39511948 5.376893775 8.722455331 10.00221743 5.994694143
3-Dehydroxycarnitine 0.057982311 0.052279598 0.05353873 0.027265014 0.034349217 0.023594197 0.440056049 0.07609536 0.664769575 0.046377599 0.060008309 0.029084509
miglustat 0.101726081 0.114207754 0.11532744 0.066754344 0.109646153 0.058270644 0.492747504 0.154177248 0.74436779 0.125784355 0.163133893 0.136459388
glu-thr 0.62978354 0.592377653 0.08374651 0.102889349 0.088405683 0.187526162 0.892738151 0.202668439 1.344039306 0.185603631 0.177884372 1.128067527
Pyrophosphate 4.711491841 4.926481315 6.520291742 5.055778898 16.8281687 9.232442379 1.961460107 4.320338026 1.294838287 8.886734181 10.56084582 14.16709043
MFCD00037215 0.577743868 0.681051143 0.137888184 0.073089086 0.085386637 0.168297823 0.889441597 0.204882352 1.046814459 0.29786662 0.169897616 1.279482297
2-Sulfosuccinic acid 0.236703488 0.182359718 0.422113528 0.009227661 0.198225025 0.141808254 0.360932425 0.211588883 0.379602816 0.259665444 0.219773702 0.30020671
3-Hydroxy-2-(hydroxymethyl)-2-[(sulfooxy)methyl]propanoic acid 0.052586033 0.035117997 0.040369898 0.030801235 0.02914162 0.05755682 0.560167725 0.057212595 0.824953383 0.043798121 0.041389442 0.065720446
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9749 Da] 0.229656722 0.204850046 0.748650585 0.958390503 2.103996768 0.868517449 1.11219146 1.176444927 2.160447227 1.516089989 3.46319178 0.920774958
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.0452 Da] 0.350600601 0.354443482 0.803569367 0.643909166 1.067512337 0.546910418 0.400842346 1.209309258 0.590316498 1.493429319 1.765780987 0.79114714
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9653 Da] 0.350600855 0.354443846 0.803568479 0.643908654 1.067512274 0.546910914 0.453949018 1.209309261 0.668526161 1.49342923 1.765780883 0.791147952
Uridine 5'-diphosphogalactose 0.503789324 0.555907446 0.844422052 0.487382021 0.61690429 0.404255545 0.490241641 1.274924697 0.726703214 0.951519595 1.026059656 0.717595602
Glycylglutamic acid 0.927362538 1.118892609 0.321857597 0.29049026 0.305595699 0.381569315 0.688150962 0.531414014 1.025601718 0.455034448 0.602253554 1.351874481
alpha-Asp-ala 0.479066745 0.550077824 0.157985141 0.090116448 0.112568552 0.124888423 0.341935114 0.171966464 0.771865322 0.170395516 0.193669734 0.618959919
?-D-Fructose 6-phosphate 31.80011065 32.80371055 41.99551234 30.22965639 41.29328502 35.56207524 109.6442306 32.85298568 142.0598088 44.72110448 53.12172913 69.18243779
D-glycero-D-manno-Heptose1-phosphate 5.343528998 4.248688189 6.707446146 4.943995064 5.724409181 6.302129593 4.342866672 4.938306214 2.489732505 5.234552511 5.632903725 8.761081479
[Similar to: 17(S)-HpDHA; ?Mass: -123.1991 Da] 0.524712302 0.60191491 0.385468923 0.316705766 0.035015384 0.29827477 0.640490301 0.528542621 0.975235072 0.450344441 0.462600205 0.786467134
2-Phosphoglycolate 1.010506767 1.188840549 1.095922041 0.861034188 0.938160627 0.851800399 1.162869836 1.191137638 5.867476579 1.081601329 1.157566867 1.954309858
asp-gln 0.661278592 0.617439633 0.294015466 0.200388194 0.159401927 0.234360872 0.736017165 0.354180728 1.113009148 0.227368908 0.269835113 0.879804513
[Similar to: ?-Cyclodextrin; ?Mass: -306.0930 Da] 0.643807015 0.524930521 0.776811968 0.494764949 0.456233676 0.335156886 0.543908821 0.936275463 0.817226727 0.505959546 0.57653677 0.630861
beta-Aspartylserine 1.023113032 1.019666785 0.592338824 0.395638005 0.439185842 0.451622409 0.474744511 0.652367624 0.712603251 0.593803436 0.628136449 1.711276629
carglumic acid 0.962906017 0.961356794 0.548313294 0.511956644 0.492616723 0.448449419 0.481938603 0.615824276 0.675865179 0.623909578 0.603124661 1.374486071
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol" 0.233780098 0.218461862 0.162083394 0.095628542 0.015737415 0.143596864 0.496079821 0.225968972 0.730341001 0.176429715 0.157687494 0.440361875
glu-asp 0.574854968 0.491066835 0.683823244 0.360031903 0.476659182 0.589801298 0.28888935 1.114391698 0.447067954 1.02351061 0.841921877 1.463903546
Lysylvaline 0.022467527 0.029642512 0.030634309 0.014906953 0.009341753 0.009616914 0.427623441 0.027274484 0.639241554 0.035299074 0.025239671 0.107869765
L-serine phosphoethanolamine 2.470103289 3.001679057 5.108210993 2.888357716 5.189777414 3.383238658 2.313349778 5.271298258 5.005830306 5.194382547 6.897289687 4.510672867
Saccharopine 0.281456926 0.342980617 0.635987529 0.245466088 0.392989102 0.303300482 0.725991933 0.721555681 1.094740467 0.452811145 0.615916017 0.427879463
Citicoline;cytidine5'diphosphocholine 0.291978268 0.318761381 0.413572097 0.266446721 0.366684275 0.264117751 0.352766423 0.521780093 0.531944862 0.542905469 0.61840789 0.579097282
beta-Aspartylaspartic acid 0.07618322 0.07317685 0.140016326 0.070965912 0.025151605 0.149501054 0.614747758 0.342708029 0.97103988 0.37517333 0.287033153 0.285964774
5-Phosphonooxy-L-lysine 4.033124102 5.535886322 6.237966588 3.940461442 9.369831581 5.956866505 21.13936148 9.648151261 14.77157305 9.997257325 13.412075 5.708040844
DL-Arginine-6C13 25 25 25 25 25 25 25 25 25 25 25 25
D-Arginine 2.916869953 3.446814297 4.676777272 2.984961297 3.201564788 2.252266077 2.544200782 5.800357903 2.69463584 5.00805548 5.464785836 4.440078283
Glucose 1-phosphate 10.28457505 11.34708377 13.28674988 8.303728232 12.09339312 9.209241469 135.9812692 17.15818042 175.1000193 16.71903106 19.66508431 17.89523341
L-Anserine 1.885547204 1.868900426 2.803785497 2.131086649 2.709012789 1.862900614 0.46487492 2.859233534 0.680753056 3.894198397 4.87462969 3.05777866
gamma-L-Glutamylputrescine 0.282490308 0.418708424 0.260236684 0.238446474 0.293717157 0.4319173 0.54818127 0.439127901 0.826230541 0.562495661 0.650956315 0.878227784
Cystathionine 1.349755046 2.912913749 3.057882779 2.895822158 4.615626214 3.029147693 6.302125904 5.197886825 4.363227619 5.299042564 9.485735899 4.921080466
L-Glutathione oxidized 1.527100859 1.988367961 2.866828283 2.120426809 3.122275171 1.994767656 10.97885255 4.530479303 23.1686034 4.231346998 5.213117363 3.225332435
3-Methylhistidine 0.533975749 0.833864447 0.785102648 1.381504446 2.838149368 1.031684419 2.424524436 0.99989185 3.615322685 3.318948337 4.993363283 1.923643886
"[Similar to: Ethyl N?[({4?[(1E)?2?{4?[(1E)?2?(2,5?dimethoxyphenyl)diazen?1?yl]?2,5?dimethoxyphenyl}diazen?1?yl]?3?methylphenyl}(ethyl)amino)methyl]carbamate; ?Mass: -360.2395 Da]" 3.485933857 4.762809544 6.415629533 3.76655255 5.023818517 3.873921731 73.12265395 8.275096786 17.87975952 7.490180953 8.347849 7.163202753
alpha-L-Glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-D-glucopyranose 0.025612376 0.012758544 0.035556757 0.018644483 0.018223854 0.007306113 0.330051925 0.028172777 0.509108068 0.013110912 0.035805723 0.013650382
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Calc. MW m/z RT [min] Area (Max.)
(-)-Isopiperitenone 150.10439 149.09647 7.069 8124017.865
(-)-Jasmonicacid 210.12552 209.1182 2.885 614361846.9
(-)-Quebrachitol 194.07923 193.07149 3.055 1568047.063
(+)-Bornane-2_5-dione 166.09886 165.09153 3.809 8169182.121
(+)-exo-5-Hydroxycamphor 168.11482 167.10722 0.802 2781243.91
(+)-Flesinoxan 415.19138 414.18402 4.617 1508971.115
(+/-)-6-Hydroxy-3-oxo-alpha-ionone 222.12559 221.11833 3.375 28156484.81
(10S)-Juvenile hormone III diol 284.19928 283.192 0.797 6710591.289
"(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"
(1R_2S)-1-Hydroxypropane-1_2_3-tricarboxylate 192.026685 191.01941 4.95 29246646.34
"(1S,2R,3S,4S,6R,7R,8R,14S)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl glycolate" 4.681 5326629.429
"(1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0Â?,â·]dodecan]-5'-en-4'-one" 280.133365 279.126065 4.687 5326629.429
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 158.05726 157.04998 5.571 88701093.77
(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(4-oxobutyl)acrylamide 263.11627 262.10899 4.051 131030114.3
(2R_3S)-2_3-Dimethylmalate 162.05231 161.044925 0.935 1564670.064
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate 235.08797 234.08069 4.571 74549398.81
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 189.09986 188.09249 3.505 2347807.376
(2S)-2-Isopropyl-3-oxosuccinate 174.05234 173.04506 2.303 476531405.4
"(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid" 311.10464 310.09736 3.472 179348381.4
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol" 247.08077 246.0735 7.918 2297979.432
"(2Z)-3-(3,4,5-Trimethoxyphenyl)-2-propen-1-yl acetate" 266.11612 265.10875 5.535 99366867.04
"(3-Methyl-3H-imidazo[4,5-f]quinolin-2-yl)azanyl acetate" 256.095795 255.088535 0.871 19334519.22
(9Z)-(13S)-12_13-Epoxyoctadeca-9_11-dienoicacid 294.22027 293.21299 7.259 163961806
"(E)-3,4,5-Trimethoxycinnamic acid" 238.08398 237.07668 6.128 1189881.875
(M)-murrastifoline-F 420.18199 419.17472 8.522 45201668.47
(R)(-)-Allantoin 158.04334 157.03605 7.481 1524896.485
(R)-2_3-Dihydroxy-3-methylbutanoate 134.05775 313.11373 5.08 32959921.32
(R)-2_3-Dihydroxy-3-methylpentanoate 148.073515 166.044355 4.499 291599.033
[FA(18:0)]12R_13S-epoxy-9Z-octadecenoicacid 296.23576 277.21792 4.985 3250895.607
[FA(18:1)]9Z-Octadecen-12-ynoicacid 278.22517 277.21789 0.714 11971389.53
[FA(18:3)]13S-hydroperoxy-9Z_11E_14Z-octadecatrienoicacid 310.21513 309.20786 0.911 360764151.5
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 175.04746 174.04018 0.76 5214207.71
[FAhydroxy(4:0)]N-(3S-hydroxy-butanoyl)-homoserinelactone 187.0841 186.07682 4.464 623625.0485
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid 190.047575 189.040115 5.094 10647334.31
"[Similar to: (1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol; ?Mass: -36.0726 Da]" 234.11049 233.10321 1.778 45161524.61
"[Similar to: (3?,5?,9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -455.2549 Da]" 417.14928 416.14201 6.417 20473648.34
"[Similar to: (3?,5?,9?)-3-{[?-D-Glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-?-L-idopyranosyl]oxy}-14-hydroxy-19-oxocard-20(22)-enolide; ?Mass: -470.3203 Da]" 402.0839 401.0766 0.748 8151615.246
[Similar to: [(6-O-Hexopyranosylhexopyranosyl)oxy](phenyl)acetonitrile; ?Mass: -115.1459 Da] 342.0125 401.0264 7.294 3730659.259
[Similar to: 17(S)-HpDHA; ?Mass: -123.1991 Da] 237.03092 236.02365 7.701 5179810.263
[Similar to: 2-({2-[4-(ethoxycarbonyl)anilino]-2-oxoethyl}thio)acetic acid; ?Mass: -1.9609 Da] 295.10622 276.08826 0.746 2375268.028
[Similar to: 2-(acetylamino)-4-(methylthio)butanoic acid; ?Mass: -0.0367 Da] 191.02491 190.01764 3.295 12464841.98
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0356 Da] 325.08299 370.08052 4.894 269867.0956
[Similar to: 3-Hydroxybutyric acid; ?Mass: 221.0906 Da] 325.13798 324.1307 4.949 4298271.466
[Similar to: Biopterin; ?Mass: -0.0361 Da] 237.05006 236.04275 0.89 28289685.61
[Similar to: D-(+)-Tryptophan; ?Mass: -0.1174 Da] 203.97246 202.96518 7.668 488805458.8
[Similar to: D-(+)-Tryptophan; ?Mass: -60.1386 Da] 143.95126 202.96516 5.457 186027473.1
[Similar to: D-(+)-Tryptophan; ?Mass: -84.1151 Da] 119.97477 298.96335 3.245 73325314.03
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8808 Da] 299.97063 298.96336 3.573 476771492.6
[Similar to: D-(+)-Tryptophan; ?Mass: 95.8809 Da] 299.97075 298.96347 2.241 10133101.06
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9885 Da] 300.0784 299.07112 0.792 13421614.11
[Similar to: D-(+)-Tryptophan; ?Mass: 95.9926 Da] 300.08245 299.07517 5.023 19148632.2
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -259.2454 Da] 112.03702 283.0878 4.921 7887030.601
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1874 Da] 284.09499 283.08771 4.921 7887030.601
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -87.1962 Da] 284.086245 283.07897 4.177 1686718.48
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.0452 Da] 289.99512 288.98785 8.596 5860841.632
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1444 Da] 289.89586 288.88858 6.898 17335707.82
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: -0.1445 Da] 289.89582 288.88853 5.734 37875833.44
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9653 Da] 308.00563 288.98779 0.85 24529389.77
[Similar to: D-Sedoheptulose 7-phosphate; ?Mass: 17.9749 Da] 308.01517 288.99734 7.555 31567648.12
"[Similar to: Ethyl N?[({4?[(1E)?2?{4?[(1E)?2?(2,5?dimethoxyphenyl)diazen?1?yl]?2,5?dimethoxyphenyl}diazen?1?yl]?3?methylphenyl}(ethyl)amino)methyl]carbamate; ?Mass: -360.2395 Da]" 204.03018 203.0229 9.212 82318781.08
[Similar to: Glucose 1-phosphate; ?Mass: -69.9743 Da] 190.05542 189.04813 1.221 113274356.3
[Similar to: Glycerophospho-N-palmitoyl ethanolamine; ?Mass: -267.2023 Da] 186.08322 185.07586 5.286 3524684.118
[Similar to: Guanosine 5'-diphospho-D-mannose; ?Mass: -279.9745 Da] 325.10268 324.09434 7.43 5950088.698
[Similar to: Isoxanthopterin; ?Mass: -0.1244 Da] 178.91988 177.9126 4.27 624216.3973
[Similar to: N-(3-cyano-5-phenyl-2-furyl)-2-methyl-6-(trifluoromethyl)nicotinamide; ?Mass: -188.0789 Da] 183.00929 182.00201 4.18 1029256.919
"[Similar to: N-[(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -207.4489 Da]" 256.82982 255.82254 4.305 3233266.32
"[Similar to: N-[(1S,2S,8S,8aS)-8-Hydroxy-1,4a-dimethyl-7-{(2S)-1-oxo-1-[(2-pyridinylmethyl)amino]-2-propanyl}decahydro-2-naphthalenyl]-2-pyridinecarboxamide; ?Mass: -208.2231 Da]" 256.05565 255.04837 4.477 831545.6587
[Similar to: NP-016129; ?Mass: -208.1556 Da] 209.99187 208.9846 0.722 35917002.91
[Similar to: NP-017667; ?Mass: -148.1169 Da] 180.03532 179.02802 4.04 1915202.844
[Similar to: NP-018741; ?Mass: -280.1107 Da] 148.03638 147.02917 6.024 34106062.62
[Similar to: NP-019848; ?Mass: -353.2332 Da] 213.10956 212.10229 4.94 12946713.29
[Similar to: NP-021038; ?Mass: -164.2242 Da] 241.95969 240.95242 7.547 597128.3382
[Similar to: NP-021698; ?Mass: -0.0816 Da] 223.00281 221.99553 2.929 80463253.35
[Similar to: Pantothenic acid; ?Mass: 0.0070 Da] 219.1177 218.11043 3.759 9781595.453
[Similar to: Taurine; ?Mass: 128.9044 Da] 253.9191 288.88856 6.913 17335707.82
[Similar to: Taurine; ?Mass: 129.0430 Da] 254.05769 253.05042 4.294 1858760.133
[Similar to: Taurine; ?Mass: 129.1076 Da] 254.12228 253.11497 0.797 2175309.08
[Similar to: UDP-N-acetylglucosamine; ?Mass: -321.0007 Da] 286.08083 323.02943 0.758 2438920.19
[Similar to: Xanthine; ?Mass: 48.9739 Da] 201.00735 199.99971 3.559 814142.7435
[Similar to: Xanthine; ?Mass: 85.0166 Da] 237.05 236.04272 4.607 3919887.062
[Similar to: ?-Cyclodextrin; ?Mass: -306.0930 Da] 666.22398 665.21664 4.564 1676699.332
[Similar to: ?-Cyclodextrin; ?Mass: -408.1256 Da] 564.19138 563.18411 4.484 201477256.4
"1-(3,4-Dimethoxyphenyl)-3,5-decanediyl diacetate" 394.23651 393.22923 6.415 50670932.3
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone 220.11004 219.10265 6.054 1708648.728
"1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid" 216.08988 215.0826 4.374 5403218.968
"1,3,7-Trimethyluric acid" 210.07415 209.06655 0.907 91109602.16
"1,5-Diphenylcarbazide" 242.11583 241.10843 5.046 10479204.36
"1,7-Dihydroxy-3-methoxy-2-prenylxanthone" 326.11555 325.10827 4.534 756651.6798
1_2_3_5-Tetrahydroxybenzene 142.02595 141.01852 1.509 140122139.5
1_3_5-trimethoxybenzene 168.078125 167.070795 6.433 814186.8183
1_3_7-Trimethyluricacid 210.074465 269.088415 4.377 2046567.662
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one 184.10968 183.10229 6.182 2222363.001
10_16-Dihydroxyhexadecanoicacid 288.23066 287.22338 5.546 200241398.6
10-hydroxydecanoicacid 188.14091 187.13363 0.858 3230745.301
12-Hydroxydodecanoicacid 216.17249 215.16521 0.806 8383833.315
"14,18-Dihydroxy-12-oxo-9,13,15-octadecatrienoic acid" 324.19443 323.18708 8.121 7267076.62
1-Amino-1-deoxy-scyllo-inositol 179.07906 178.07163 2.115 144044023.9
1-aminobutylphosphonic acid 153.05539 152.04811 4.906 26700715.32
1D-chiro-inositol 180.063098 191.060022 0.775 5954803.924
1-Deoxy-D-altro-heptulose7-phosphate 274.046045 303.049335 7.402 13048420.96
1-Deoxy-L-mannitol 166.08379 165.07623 6.507 19137730.42
1-deoxynojirimycin 163.08386 162.07653 1.62 220766789.9
1-Methyladenine 149.06944 148.06215 7.569 16170714.81
1-Methylguanine 165.06446 164.05717 5.001 2197917.612
1-Methylhistidine 169.08458 168.0773 3.678 9141282.726
2-(2-Acetoxy-2-oxoethyl)-2-hydroxysuccinic acid 234.03778 233.0305 3.445 23034195.79
2-(4-Hydroxyphenyl)ethanol(Tyrosol) 138.0675 137.06 0.847 97538271.78
2-(acetylamino)-4-(methylthio)butanoic acid 191.06131 190.05403 4.652 908965.7665
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 334.06732 333.06004 7.087 66814155.49
2-(Carboxymethyl)-5-hydroxy-4-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-methoxyphenyl hexopyranosiduronic acid 458.14038 457.1331 6.991 319307309.4
"2-(Hydroxyamino)-1-methyl-6-phenylimidazo[4,5-b]pyridine" 240.10007 239.09275 6.706 2320369.706
"2,3,4,5-Tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)-6H-benzo[7]annulen-6-one" 400.08023 399.07295 4.612 1508971.115
"2,3-Dinor-6-keto-PGF1?" 342.20495 341.19766 0.697 21314625.85
"2,4-OCTADIENAL" 124.08831 183.1023 0.906 12508208.58
"2,5-Dimethyl-4-ethoxy-3(2H)-furanone" 156.07814 155.07072 5.254 45500124.2
2_2'-Iminodipropanoate 161.06817 160.0608833 0.95 482890.3562
2_4_6/3_5-Pentahydroxycyclohexanone 178.04723 177.04 7.211 2338997.029
2_6-Diaminoheptanedioicacid 190.09504 189.087765 4.487 7883119.18
2-Amino-4-hydroxy-6-(D-erythro-1_2_3-trihydroxypropyl)-7_8-dihydropteridine 255.09582 254.08854 5.522 1435058.059
2-Amino-4-hydroxy-6-hydroxymethyl-7_8-dihydropteridine 195.07542 194.06811 3.739 2074911.883
2-Amino-4-oxo-6-(1'-2'-dioxoprolyl)-7-8-dihydroxypteridine 267.06072 248.04286 4.652 26571785.86
2-Aminomuconate 157.03684 156.02955 6.596 18332923.72
2-Aminomuconatesemialdehyde 141.04234 200.0562 5.821 72690514.41
2-Carboxy-cis_cis-muconate 186.01602 185.00871 7.339 24926186.3
2-coumarate 164.04674 163.03947 6.849 2581415.555
2-Dehydro-D-gluconate 194.042325 223.045975 6.627 23774768.71
2'-Deoxyguanosine 5'-monophosphate (dGMP) 347.063605 346.05653 8.362 265036047.6
2'-Deoxyinosine 252.08629 251.079 3.107 7381107.238
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 167.10529 166.09802 0.86 3851310.902
2-Ethylhexyl sulfate 210.09246 209.08518 5.022 15936499.22
2-Formylglutarate 160.03654 159.02926 0.724 3923525.812
2-Hydroxy-3-(4-hydroxyphenyl)propenoate 180.04185 179.03457 0.862 10221689.05
2-Hydroxyhepta-2_4-dienedioate 172.03666 153.01858 RT [min] Area (Max.)
2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone 242.15203 241.14481 6.365 1869628.157
2-methoxyacetaminophen sulfate 261.03124 260.02396 6.661 20233590.39
2-Methyl-6-oxohepta-2_4-dienal 140.08341 139.07566 0.747 46779438.29
2-Naphthalenesulfonic acid 208.01924 207.01196 6.505 30349314.04
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 182.0939 181.0866 0.721 165089852.2
2-Oxosuccinamate 131.02151 190.03541 0.797 2020027.169
2-Phosphoglycolate 155.98172 154.97444 0.719 14394532.03
2-Sulfosuccinic acid 197.9829 196.97588 7.531 4024273.497
"3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione" 212.02546 211.01818 0.739 17598435.81
3-(2-Hydroxyphenyl)propanoate 166.0625 165.05513 0.752 22205137.02
3-(Methylsulfinyl)alanin 151.03008 150.02288 0.897 37348518.95
3-(Pyrazol-1-yl)-L-alanine 155.06878 154.06151 6.101 27833155.11
"3,5,5-Trimethyl-2-cyclopenten-1-one" 124.08884 123.0806 5.106 78134219.87
"3,8-Dimethyl-7-decen-1-yl dihydrogen phosphate" 264.14798 263.1407 3.949 729878.205
"3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropyl hexopyranoside" 363.12238 362.114845 4.157 18897990.48
3740 338.13291 337.12604 0.921 3070494.471
3-Amino-3-(4-hydroxyphenyl)propanoate 181.073475 180.06619 3.762 464403328.1
3-Dehydroxycarnitine 145.11009 204.12402 1.081 2867900034
3-Hydroxy-2-(hydroxymethyl)-2-[(sulfooxy)methyl]propanoic acid 230.00993 266.95868 7.204 84121179.44
3-hydroxy-2-methyl-1H-quinolin-4-one 175.06329 234.07732 0.802 1714370.843
3-Hydroxy-4-methylanthranilate 167.05808 272.583015 0.686 7781618.297
3'-hydroxyacetophenone;3-ACETYLPHENOL 136.05178 135.0443 0.726 8170145.18
3''-hydroxy-geranylhydroquinone 262.15739 261.15016 6.579 2887285203
3-Hydroxynonanoic acid 174.12509 173.11782 0.863 7259001.215
3-Hydroxytetradecanedioic acid 274.17867 273.17139 0.913 25293601.26
3-Methoxy-4-hydroxyphenylethyleneglycol 184.07319 183.06589 0.916 3005051.18
3-Methylcrotonylglycine 157.07318 156.06591 5.056 5419901.143
3-Methyldioxyindole 163.06332 222.07721 1.929 79140354.29
3-Methylhistidine 169.0846 168.07732 9.11 46355447.97
3-Methyl-quinolin-2-ol 159.06838 158.06049 4.378 177608943.6
3-Oxododecanoicacid 214.15682 213.14954 1.191 109159953.1
3-Pyridylacetic acid 137.04677 136.0395 0.76 5019308.002
3-Sulfinoalanine;Cysteinesulfinicacid 153.00889 152.00161 6.066 2180186.215
3'-UMP 324.03656 323.02928 4.179 9158096.228
4-(beta-Acetylaminoethyl)imidazole 153.08949 152.08222 3.26 18644600.44
4-(Heptyloxy)benzoic acid 236.14141 235.13413 6.232 7695277.034
4-[2-Amino-3-(beta-D-glucopyranosyloxy)phenyl]-4-oxobutanoic acid 371.12252 370.11516 3.444 9084352.003
4-Acetamido-2-amino-6-nitrotoluene 209.07992 208.07265 6.908 43819338.05
4-Acetamidobenzoic acid 179.05779 178.05051 2.587 131423629.6
"4-Amino-7-(alpha-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" 291.0961 290.08875 4.759 166303436.9
4-carboxy-2-hydroxy-cis_cis-muconate 202.01114 201.00392 0.696 32129988
4-chloro-1H-indazol-3-amine 167.02463 166.01735 0.919 28631296.99
4-Coumarylalcohol 150.06741 149.0601 3.124 5774785.403
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate 264.03094 263.02367 0.808 9609103.006
4-Imidazolone-5-propanoate 156.05283 155.04556 0.826 6249373.721
4-methylthioanisole 138.0502 137.04292 4.058 18019328.19
4-Nitroacetophenone 165.04202 164.03474
4-Nitrocatechol sulfate 243.985235 242.978055 2.347 95512296.78
4-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranuronic acid 397.12288 396.1156 6.021 797038474.7
4-O-(beta-L-Araf)-cis-L-Hyp 263.1011 262.09385 1.907 1132113108
4-Oxo-4-(1H-purin-6-ylamino)butanoic acid 235.06937 234.0621 7.756 12310394.04
4-Oxoproline 129.04172 128.034415 7.848 6144798.449
4-Pyridoxic acid 183.05614 182.04886 0.697 588388648.2
5-(3-chloro-4-methylanilino)-1-methyl-1H-pyrazol-3-ol 237.06728 236.06 3.728 7904895.381
"5,6,7,8-tetrahydropterin-6-carboxylic acid" 211.07043 210.06315 4.932 2419382.605
"5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one" 277.13194 276.12466 0.828 1702061.93
5-Aminovaleric acid 117.07801 116.07074 8.136 5639157.182
5-hydroxy-2_4-dioxopentanoate 146.02099 156.5149925 0.79 4056135.997
5-Hydroxyindole-3-acetic acid 191.05793 190.05065 0.829 10874651.08
5-Phosphonooxy-L-lysine 242.06705 241.05978 6.885 20770262
6-Acetamido-3-aminohexanoate 188.11574 187.10847 0.742 28668292.74
6-Acetyl-D-glucose 222.07417 221.06667 3.287 182056626.9
"6-nitro-1,3-dihydroisobenzofuran-1-one" 179.0247 178.01743 3.321 20342921.68
6-Pyruvoyltetrahydropterin 237.08641 236.07913 7.016 188475250.8
"7,8-dihydro-8-oxoguanine" 167.04379 166.03649 7.822 9323369.986
"7,8-dihydro-D-neopterin 2',3'-cyclic phosphate" 317.05207 376.06596 7.15 1383252.508
8-Amino-7-oxononanoate 187.12123 300.10707 5.378 146293980.4
8-DEMETHYL MEIQX 199.08644 198.07916 6.476 17661007.69
"8-Hydroxy-5,6-octadienoic acid" 156.07801 155.07071 0.812 21492275.48
8-hydroxy-7-methylguanine 181.059595 180.052275 0.859 5423537.803
8-Hydroxyhexadecanedioic acid 302.20986 301.20257 0.889 163035020.8
"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid" 238.12065 219.10271 3.536 135811936
9_12-Dioxododecanoicacid 228.13634 227.12898 6.39 1708873.984
Acamprosate 181.0405 180.03322 4.541 5722219.931
Acetyl-L-carnitine 203.11559 202.10831 8.308 122744095.2
Acrylic acid 72.01992 71.01262 4.106 20798700.69
Adenine 135.05359 134.0463 2.372 2287495090
Adenosine 267.09744 284.078475 6.638 1689324438
Adipic acid 100.05149 99.04407 7.088 10064401.26
afegostat 147.08886 146.08153 2.841 87688192.21
Ala-Pro(Alanyl-Proline) 186.10081 245.11467 6.867 22878285.31
Ala-Tyr(Alanyltyrosine) 252.11143 251.10415 4.931 1333027.553
Allopurinol 136.03754 135.03025 5.553 402519514.4
alpha-Asp-ala 204.07445 203.06717 3.293 21125479.89
alpha-L-Arabinose 150.05221 149.044835 7.092 1464361.658
alpha-L-Glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-L-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-alpha-D-glucopyranosyl-(1-4)-D-glucopyranose 1476.49054 737.23799 9.622 346252.5937
alpha-Ribazole 278.12723 277.11995 3.228 1786093.584
alpha-Santonin 246.12588 245.1186 4.889 798649.0341
AminoDHQ 189.063385 188.056115 0.91 6190122.046
Aniracetam 219.08944 218.08216 1.874 44498724.81
anticapsin 199.0841 180.06624 0.727 8044638.108
APM 175.08402 174.07669 4.444 252058869.1
Arenediol 112.05193 111.04416 0.759 7508702.461
Ascorbicacid-2-sulfate 255.98939 254.98211 6.447 2426469.174
asp-gln 261.09664 260.08936 4.044 2697350760
Asp-lys 261.13316 296.10258 4.523 310854.4165
Azanidazole 246.08551 245.07823 5.556 17798613.81
azidamfenicol 295.09234 294.08506 0.864 4712469.799
Benzoic acid 140.046405 139.03928 7.499 163606810.6
beta-Aspartylaspartic acid 248.06481 247.05757 8.197 3642250.802
beta-Aspartylserine 220.06955 219.06227 3.215 300940419.6
beta-Glycerophosphoricacid 172.013475 194.00893 4.029 5096268.387
Biopterin 237.0864 236.07907 4.641 122162620.4
Brassylic acid 244.16788 243.16047 0.812 2875683.85
butoctamide 315.2053 314.19802 3.655 82250979.04
Butylparaben 194.09421 193.08675 7.212 50421537.17
Candimine 345.12198 344.1147 5.787 2780583.44
carglumic acid 190.05869 189.05141 0.691 8558355.447
carzenide 201.00999 260.0239 0.562 21012334.22
Citicoline;cytidine5'diphosphocholine 488.10866 547.12255 7.254 6616820.847
clazolam 312.10225 311.09497 0.773 4211641.753
Coniferylalcohol 180.07831 179.07097 3.437 1866639.691
Corrinoid 306.18378 305.17655 0.759 4281327.025
Creatine 131.06857 130.06124 6.64 2633749.193
Cuauhtemone 252.17323 251.1657 5.021 788978.0234
Cuminaldehyde 148.08858 207.10251 6.106 6442998.352
Cyclopenol 310.09541 309.08814 4.618 1614542413
Cystathionine 222.06746 221.06018 8.484 85954947.68
Cytarabine 243.08587 242.07848 0.766 87118497.96
D-(-)-Fructose 180.06303 179.055665 8.363 57403656.83
D-(-)-Glutamine 146.06831 145.06103 6.516 36513220.71
D-(+)-Maltose 342.11696 341.109625 4.595 5213406.059
D-(+)-Tryptophan 204.08967 203.08238 5.025 169840515.4
DA9185000 202.04514 201.03786 0.55 80336042.94
D-Ala-D-Ala 160.08435 159.07688 4.605 32762612.54
Dambonitol 208.09511 253.09334 5.081 2993110.093
D-Apiitol 136.07308 135.06545 3.946 683582.5576
D-Arabitol 152.06784 151.0604933 7.249 3323335.7
D-Arginine 174.11119 173.10391 0.729 16089276.22
Decyl beta-D-threo-hexopyranoside 320.22047 319.21319 2.833 151451404.4
Deoxycytidine 227.0907 226.08342 6.408 7874318.012
Deoxypodophyllotoxin 398.13486 397.12749 3.251 496261.8143
D-Erythrose4-phosphate 200.00836 199.00108 0.572 6692449512
Desmethyl Lacosamide 236.11627 235.10899 4.858 1704004.037
Dexamisole 204.0719 203.06462 0.883 12637562.28
D-Glutamate 147.05244 184.00099 4.798 166378289.5
D-glycero-D-manno-Heptose1-phosphate 290.04098 289.0337 0.725 1000583038
D-Iditol 182.07862 181.07135 5.459 7346626.891
Dihydrouridine 246.08561 245.07825 0.719 21794335.38
Dimethylaminopropionylphenothiazine 298.11461 297.10733 6.36 8634647.984
Dinoseb 240.07488 239.0676 0.558 4101308.62
DL-Arginine-6C13 180.13134 179.12406 5.363 2564701.364
DL-Lactic Acid 90.030515 89.02324 7.568 16170714.81
DL-Malic acid 134.02131 133.01406 5.524 4837109.428
DL-Phenylalanine-6C13 171.09847 170.09119 0.757 2716020.126
DL-?-Leucine 131.09368 130.08641 4.885 321345857.1
D-Methionine 149.05032 148.04304 8.023 11445706.67
D-myo-Inositol1_2-cyclicphosphate 242.01938 241.01211 0.739 5560294.074
Dodecanedioicacid 230.15194 229.14463 0.697 9154266.952
Dodecyl sulfate 266.15554 265.14826 0.759 42423219.73
D-Ribulose 5-phosphate 169.99808 229.01199 7.169 82001193.89
D-Xylulose 5-phosphate 210.01241 209.0047633 0.804 6603160.729
EDDA 176.07925 175.071975 5.853 29246770.69
Emedastine 302.20986 301.20257 6.089 21967429.67
Enprofylline 194.07935 253.09327 1.891 129296050.6
epsilon-(gamma-Glutamyl)-lysine 275.14709 320.14527 4.033 93514802.73
Erythritol 122.0573 181.07135 3.75 24713672.87
Ethyl acetate 88.05193 201.03783 6.79 12631249.27
ETHYL PROPYL DISULFIDE 136.03739 135.03011 4.935 14769715.6
Ethylmalonic acid 141.046585 131.03402 0.813 2175076.594
Eugenol;4-Allylguaiacol 164.08312 163.07584 0.807 1758761.532
Fludorex 233.10277 232.09549 6.127 334049.0535
formyl-isoglutamine 174.0636 173.05631 0.868 2121201.074
Furagin 264.04867 263.04139 5.348 7286526.874
Ga 297.14845 296.14105 0.893 1985109.892
gamma-Glutamyl-gamma-aminobutyraye 232.10606 231.09878 6.701 7895780.696
gamma-L-glutamyl-L-tyrosine 310.11722 309.10995 4.409 31927734.21
gamma-L-Glutamylputrescine 217.14262 216.13535 4.506 5825988.883
Geranylhydroquinone 246.16232 245.155 6.107 432860008.2
Ggamma-L-Glutamyl-L-glutamicacid 276.0965 275.08923 6.683 2376669.86
glu-asp 262.08066 261.07339 6.237 6469931.359
Glucose 1-phosphate 260.0302 259.02292 8.437 180115233.6
"Glucuronic acid-3,6-lactone" 176.03161 175.02433 0.706 164913493.6
Glutathione 307.08442 306.07715 7.083 29467653.95
glu-thr 248.10117 247.09392 6.84 26481664.68
Glycerophosphoglycerol 246.05073 245.04346 4.951 9817787.185
Glycylglutamic acid 204.074415 203.06717 5.522 4083096872
Glycylglutamine 203.09053 202.08319 6.962 749009.0603
Gly-DL-Phe 222.10041 221.09313 0.887 5372439.816
Gly-Ser 162.06345 161.05617 0.623 24800849.6
GMP;5'-GMP;Guanosine5'-monophosphate 363.05889 362.05163 5.31 10322764.75
Guanine 151.04871 150.04133 0.694 268429870.2
Guanosine 283.09217 282.08487 0.723 2364042.192
Gynocardin 303.09609 302.0888 0.762 16400582.66
HEPES 238.09895 237.09167 4.488 5485417.918
Hexadecanedioicacid;Thapsicacid 286.21493 285.20765 3.055 4805529.865
hexobarbital 236.11634 235.10903 4.538 3061819.771
Hexyl 2-furoate 196.10976 195.10243 0.796 1191008.61
Hexylresorcinol 194.13076 193.12314 0.77 1114605.845
his-asp 270.0957033 269.0884233 7.083 74901952.67
HP1760000 342.1254 341.11811 8.105 63211276.61
Ibuprofen 206.13067 205.12326 6.541 142952882.7
Iclaprim 354.1685 353.16107 0.918 901992.3664
Iloprost 360.23092 359.22364 5.096 10240766317
Inosine 268.08124 267.07391 4.57 1676699.332
iproclozide 242.08242 241.07516 0.797 85000614.43
Isatin 147.03127 146.02399 7.361 13667155.53
Isoniazid 137.05982 136.05216 6.327 37680441.61
Isoxanthopterin 179.043865 178.03656 0.587 3122857.95
Juniperic acid 272.23577 271.22853 4.174 17136159.4
Kyotorphin 337.17464 336.16736 3.52 52676831.22
L(+)-Citrulline;2-Amino-5-uredovalerate 175.09522 174.08794 6.821 26617216.87
L-2-Methyltryptophan 218.10492 217.09828 7.184 20599188.95
L-Anserine 240.12247 239.11519 0.759 16164138.96
L-Djenkolicacid 254.0386 313.05248 0.905 4307778.722
leu-phe 278.16367 277.15635 3.93 6109044.928
Leu-Val 230.16322 229.15591 6.841 19540403.61
L-gamma-Glutamyl-L-leucine 260.1376833 259.1304233 4.074 20807453.37
L-gamma-Glutamyl-L-valine 246.1218867 245.1146067 6.441 1043190.805
L-Glutamic acid 124.049575 146.045035 4.875 6157914.588
L-Glutathione oxidized 612.1534 611.14624 8.838 46843281.74
L-Homocysteicacid 183.01974 182.01246 6.758 5613359.824
L-Phenylalanine 165.07838 164.0711 4.055 145284604.3
L-serine phosphoethanolamine 228.05122 227.04395 0.917 3659978.279
"L-Serine, anhydride with 5′-adenylic acid (1:1)" 434.09583 433.08856 4.522 2511568.953
L-Tyrosine 181.07348 180.0662 0.718 2364042.192
Lysylvaline 245.17426 244.16698 8.027 429164.6594
Maleic acid 116.01002 115.00267 0.793 8511709.817
mebutamate 232.14242 231.13515 5.14 3358573.649
Medroxyprogesterone 344.2359 343.22862 0.925 5044977.186
meglumine 195.11038 194.1031 0.729 4459277.622
MEIQX 213.1024 212.09513 6.238 3033622.583
Mesaconic acid 130.02574 129.01846 5.572 14799263.37
Methionylleucine 262.1355933 261.1283133 4.676 1930478.826
"methyl 3,5-ditert-butyl-4-hydroxybenzoate" 264.17304 245.15504 7.602 12700555.21
Methylhippuric acid 193.07359 192.06631 5.114 484468.542
Methylprednisolone 374.21017 373.20286 6.687 174618093.7
MFCD00002953 152.08335 151.07575 5.478 37794055.33
MFCD00025555 202.13157 201.12429 6.455 38205377.73
MFCD00037215 218.090275 217.083 7.41 4965453.747
MFCD03411993 326.21009 325.20281 7.692 67088688.14
miglustat 219.14713 218.13979 3.671 18088007.45
N-(2_3-Dihydroxybenzoyl)-L-serine 241.05886 240.05158 7.076 6098002.825
N-(6-Aminohexanoyl)-6-aminohexanoate 244.17902 243.17169 4.441 13857890.15
N-[(2S)-2-Hydroxypropanoyl]methionine 221.072205 220.06493 0.72 5992381.039
"N2,N6-Bis(2,3-dihydroxybenzoyl)-L-lysine"
N2-Acetyl-L-aminoadipate 203.07947 202.07191 0.783 2230801.796
N5-(L-1-Carboxyethyl)-L-ornithine 204.11086 203.10359 6.246 3793082.505
N5-Ethyl-L-glutamine 174.10001 173.09266 6.102 12661158.34
N8ONU3L3PG 225.13656 224.12928 0.923 3359667.904
N-Acetylaspartylglutamicacid 304.09134 303.08406 5.412 9270850.838
N-Acetyl-beta-D-galactosamine 221.09024 220.08266 0.818 2233458.827
N-Acetyl-D-glucosaminate 237.084965 227.0724 3.231 130560819.4
N-Acetyl-DL-serine 147.05225 146.04512 4.557 4500401.412
N-Acetyl-L-citrulline 217.10673 276.12067 6.843 869168.5132
N-Acetyl-L-histidine 197.07966 196.07237 7.847 6657042.913
N-Acetylneuraminic acid 309.10703 308.099435 4.758 371235.0699
N-Acetylvanilalanine 253.09539 252.0882 3.997 2234123.677
Neopterin 253.0815 252.07423 4.981 12497831.62
N-Formyl-L-aspartate 161.03181 160.02452 3.085 14322928.02
N-Gluconyl ethanolamine phosphate 319.06741 318.06013 7.137 51150220.48
Nitrilotriaceticacid 191.04265 190.03539 0.774 7945677.082
Norepinephrine sulfate 249.03159 308.04548 4.616 244458974.3
Norepinephrine(Noradrenaline) 169.07317 168.06611 4.957 674543.6513
norhaman 168.06823 167.0609 0.789 2307876.947
NP-008309 207.08935 206.08205 0.784 3474705.827
NP-021698 223.08452 222.07722 0.717 11971389.53
N-Succinyl-L-glutamate 247.06952 246.06226 5.348 13292198.48
N-Undecanoylglycine 243.18372 242.17644 4.044 3135261101
Octahydrocoumarin 154.09884 153.09143 0.723 3782357.36
Octanoyl-glycerone 3-phosphate 296.10145 295.09417 6.91 2685594.66
Octyl (4xi)-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-xylo-hexopyranoside 333.21589 332.20861 6.715 19035741.05
Octylaldehyde 128.11976 187.13368 0.864 3230745.301
ophthalmic acid 289.12806 288.12079 7.427 94428892.28
O-propenoyl-D-carnitine 215.11569 214.10841 0.812 8636038.38
Oroticacid(vitaminB13) 156.01644 155.00916 4.846 4930112.49
orysastrobin 391.18509 372.16718 7.66 3100266.433
Ostruthin 298.16086 297.15358 4.598 2307791.427
O-Succinyl-L-homoserine 219.07427 218.06699 4.864 8770783.835
Oxaloglutarate 204.02684 203.01956 6.679 2060751.698
Pantothenic acid 219.11061 218.10332 0.833 4800974.768
Pantothenol 205.13138 204.12402 5.548 5712801.868
Paracetamol-cysteine 270.06828 269.06081 4.307 1344975.101
PC4959775 198.06784 197.06056 0.859 18579563.16
pC-HSL 247.08487 246.07759 2.632 203544029
p-cresolsulfatepotassium;p-Cresolsulfate 188.01422 187.00676 0.61 2175782.208
Peroxydisulfuric acid 193.91841 192.91113 6.537 11728632.65
Phe-his 302.13829 301.13103 0.813 2293802.301
Phenylmethanesulfonylfluoride 174.01529 173.00742 0.828 6819188.246
Pidotimod 244.05217 243.04481 0.819 1713058.408
PKF118-310 193.059715 192.052435 0.769 12576592.17
Prazepam 324.10282 323.09554 6.176 391110.0751
Pregabalin 159.12542 158.11803 6.695 12322983.12
Pterin 163.04877 162.04152 6.448 814186.8183
p-Toluenesulfonic acid 172.0189 171.01159 7.088 5308362902
pyrazosulfuron 386.06549 385.05821 0.738 5567287.827
Pyrophosphate 177.94278 176.93551 7.092 4921374.261
R79646H5Z8 286.17869 285.17146 0.725 108846861
RiboflavinB2 376.13926 411.1087 0.561 21012334.22
Ripazepam 268.13164 267.1244 0.722 7358210.282
Ro 20-1724 278.16363 277.15634 3.691 2898347.262
rolodine 238.12069 237.11346 5.966 1222110.246
S-(Hydroxymethyl)glutathione 337.09358 336.08623 4.442 1264439.935
Saccharopine 276.13286 275.12559 7.35 4929363.692
"Salicylic acid, 5-nitro-" 183.01636 182.00909 0.761 18352886.77
S-Allyl propanethioate 130.04507 129.03779 3.448 4040384669
Sarmentosin 275.10128 320.09944 6.907 3654984.596
Secnidazole 185.07986 184.07249 4.041 2854775.701
Ser-Ser 192.0743 191.06703 7.18 15127862.46
Sesamex 298.1423 297.1349 0.597 29453572.42
sn-glycero-3-Phosphocholine 257.10158 292.07096 4.245 1610440.266
sn-glycero-3-Phosphoethanolamine 215.05578 214.0485 0.873 8279625.68
S-Sulfinatoglutathione 371.04609 370.03882 0.938 367300.6673
Stiripentol 234.12579 233.11852 0.741 1064774.498
Streptamine 4-phosphate 258.06215 257.05487 6.746 101818258
Succinic acid 118.02598 177.03997 0.742 8686048.843
Succinyladenosine 383.10843 382.10116 6.776 49755220.69
Taurine 125.013685 124.0064 6.103 2059277839
Tauropine 197.03552 196.02825 2.881 14429412382
Terephthalic acid 166.02601 165.01873 5.999 38995230.25
Testolate 320.19942 319.19215 3.045 3772443.924
Tetradecanedioicacid 258.18351 257.17622 0.895 53051934.84
theodrenaline 375.15397 374.14671 0.773 8023569.507
Thiocarlide 400.21654 399.20926 6.99 286922242.3
Threonylserine 206.09013 205.08285 7.369 93167388.61
thyronine 273.10079 272.09351 3.35 10060663.1
"trans,trans-Muconic acid" 142.02579 141.01851 4.694 1466351.634
Treosulfan 278.01311 277.00583 7.782 4260370.204
trimethadione 143.05789 202.07203 7.502 7276349.868
Tris(hydroxymethyl)aminomethane 121.07335 180.08721 5.727 501041521
UDP-N-acetylglucosamine 607.08315 606.07588 6.236 2026109.298
Undecanedioic acid 216.13611 215.12884 3.117 21081318.76
Uplandicine 357.17963 356.17235 0.8 2379681.198
Uracil 112.02626 111.018985 4.046 52103158.08
Uridine 244.0699 243.0625 0.86 3159970.778
Uridine 5'-diphosphogalactose 566.05633 565.04905 0.765 5214207.71
Val-Met 248.11977 247.11249 4.601 2616972.487
Vanillyl alcohol 154.0624 153.05503 0.713 16717555.37
Versicolorin B 340.05931 399.07317 0.786 14626449.5
Vorinostat 264.14798 263.1407 4.146 3159892.793
Xanthine 152.03262 151.02533 0.753 5437729.882
Xanthosine 284.07636 283.06908 0.702 3001157.165
YK6000000 260.12649 259.11923 0.837 4290830.568
Zalcitabine 211.0955125 210.0883225 7.472 758383.9987
Zonisamide 212.02546 211.01818 0.89 922147.373
?-D-Fructose 6-phosphate 260.03013 259.02286 0.741 20777321.69
?-Aminobutyric acid (GABA) 103.06225 102.05497 0.85 2407204.958
METABOLITES_END
#END