#METABOLOMICS WORKBENCH sbhattacharya_20230629_094904 DATATRACK_ID:4128 STUDY_ID:ST002776 ANALYSIS_ID:AN004520 PROJECT_ID:PR001575
VERSION 1
CREATED_ON July 7, 2023, 8:38 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 Optic Nerve Regeneration, Tectum Metabolomics - 3 Days Post Crush
ST:STUDY_SUMMARY Optic nerve crush provides insight into the metabolome of the tectum.
ST:STUDY_SUMMARY Regenerative model organisms provide key information regarding treatment
ST:STUDY_SUMMARY degeneration in mammalian species; specifically, Zebrafish (Danio Rerio) have
ST:STUDY_SUMMARY the capacity for successful adult optic nerve 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 regeneration as
ST:STUDY_SUMMARY well as the tectum metabolome are often studied to enhance regenerative
ST:STUDY_SUMMARY research. Untargeted metabolomic studies within successful regenerative models
ST:STUDY_SUMMARY are deficient. Evaluation of tectum tissue metabolomic changes in active
ST:STUDY_SUMMARY zebrafish regeneration can elucidate prioritized metabolite pathways that can be
ST:STUDY_SUMMARY targeted in mammalian systems for therapeutic development. Female and male (6
ST:STUDY_SUMMARY month to 1 year old) right Zebrafish (Tg(gap43:GFP)) optic nerves were crushed
ST:STUDY_SUMMARY and the tecta were collected three days after. Contralateral, uninjured optic
ST:STUDY_SUMMARY nerve tecta were collected as controls. The tissue was dissected from euthanized
ST:STUDY_SUMMARY fish and frozen on dry ice. Samples were pooled for each category (female crush,
ST:STUDY_SUMMARY female control, male crush, male control) and pooled at n = 10-12 to obtain
ST:STUDY_SUMMARY sufficient metabolite concentrations for analysis. Optic nerve regeneration was
ST:STUDY_SUMMARY verified by microscope visualization of GFP fluorescence. Metabolites were
ST:STUDY_SUMMARY extracted using a Precellys Homogenizer and a serial extraction method: (1) 1:1
ST:STUDY_SUMMARY Methanol/Water and (2) 8:1:1 Acetonitrile/Methanol/Acetone. Metabolites were
ST:STUDY_SUMMARY analyzed by untargeted liquid chromatography-mass spectrometry (LC MS-MS)
ST:STUDY_SUMMARY profiling using a Q-Exactive Orbitrap instrument coupled with Vanquish Horizon
ST:STUDY_SUMMARY Binary UHPLC LC-MS system. Metabolites were identified and quantified using
ST:STUDY_SUMMARY Compound Discoverer 3.3 and 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:PHONE 3054824103
ST:NUM_GROUPS 2
ST:TOTAL_SUBJECTS 67
ST:NUM_MALES 36
ST:NUM_FEMALES 31
#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_Tectum_1_POS Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_1_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_1_POS Sex:Female | Treatment:Injured RAW_FILE_NAME=Left_Tectum_1_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_2_POS Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_2_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_2_POS Sex:Female | Treatment:Injured RAW_FILE_NAME=Left_Tectum_2_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_3_POS Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_3_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_3_POS Sex:Female | Treatment:Injured RAW_FILE_NAME=Left_Tectum_3_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_4_POS Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_4_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_4_POS Sex:Male | Treatment:Injured RAW_FILE_NAME=Left_Tectum_4_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_5_POS Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_5_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_5_POS Sex:Male | Treatment:Injured RAW_FILE_NAME=Left_Tectum_5_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_6_POS Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_6_POS.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_6_POS Sex:Male | Treatment:Injured RAW_FILE_NAME=Left_Tectum_6_POS.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_1_NEG Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_1_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_1_NEG Sex:Female | Treatment:Injured RAW_FILE_NAME=Left_Tectum _1_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_2_NEG Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_2_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_2_NEG Sex:Female | Treatment:Injured RAW_FILE_NAME=Left_Tectum_2_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_3_NEG Sex:Female | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_3_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_3_NEG Sex:Female | Treatment:Injured RAW_FILE_NAME=Left_Tectum_3_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_4_NEG Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_4_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_4_NEG Sex:Male | Treatment:Injured RAW_FILE_NAME=Left_Tectum_4_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_5_NEG Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_5_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_5_NEG Sex:Male | Treatment:Injured RAW_FILE_NAME=Left_Tectum_5_NEG.raw
SUBJECT_SAMPLE_FACTORS - Right_Tectum_6_NEG Sex:Male | Treatment:Uninjured RAW_FILE_NAME=Right_Tectum_6_NEG.raw
SUBJECT_SAMPLE_FACTORS - Left_Tectum_6_NEG Sex:Male | Treatment:Injured RAW_FILE_NAME=Left_Tectum_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 tecta of both female and male Zebrafish were collected and
CO:COLLECTION_SUMMARY 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 tecta were pooled from female and male
CO:COLLECTION_SUMMARY zebrafish samples, respectively. The untreated tecta were pooled using the same
CO:COLLECTION_SUMMARY 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 Tecta remained on dry ice to prevent metabolite degradation while the metabolite
SP:SAMPLEPREP_SUMMARY extraction was conducted. Tissues were transferred to 0.5mL Soft Tissue Lysing
SP:SAMPLEPREP_SUMMARY Kit Precellys tubes containing beads. Then, 84 µL of chilled 1:1 MeOH/H2O were
SP:SAMPLEPREP_SUMMARY added to Precellys tube. Pre-extraction internal standards were added to the
SP:SAMPLEPREP_SUMMARY tubes: 5µl of 1mg/ml Caffeine 13C6, 5µl of 1mg/ml D-Glucose 13C6, 5µl of
SP:SAMPLEPREP_SUMMARY 1mg/ml Oleic Acid 13C5, and 1µl of 5mg/mL Isoleucine 13C6 to each sample.
SP:SAMPLEPREP_SUMMARY Tissues were homogenized using Precellys 24 Touch. Cycle parameters: 2 cycles:
SP:SAMPLEPREP_SUMMARY 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 Peak Area
MS_METABOLITE_DATA_START
Samples Right_Tectum_1_NEG Right_Tectum_2_NEG Right_Tectum_3_NEG Right_Tectum_4_NEG Right_Tectum_5_NEG Right_Tectum_6_NEG Left_Tectum_1_NEG Left_Tectum_2_NEG Left_Tectum_3_NEG Left_Tectum_4_NEG Left_Tectum_5_NEG Left_Tectum_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
Itaconic acid 11819440.31 8411446.082 8592232.094 9172808.143 10029691.53 10996933.21 15127687.12 6282325.664 16913566.04 17078896.14 8798764.265 17977616.19
"[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: -360.2397 Da]" 19366939.34 20927918.68 24537657.76 27247167.87 32679085.41 25144680.15 17101785.89 24261435.76 33524152.2 32779384.21 27266829.18 22537570.96
Methylsuccinic acid 60956690.92 58934968.2 75638436.91 31666202.23 57521626.41 64140906.66 44290911.43 17437043.16 69478082.35 52824756.87 18324025.93 33167678.21
Octylaldehyde 3340194.133 2889050.57 3967753.273 3413348.903 4201354.862 5563469.15 5566680.149 3397089.245 6049627.655 5077446.806 3382678.744 2356088.125
Mesaconic acid 60186350.98 79876729.2 58243095.91 41373070.37 79615898.91 53584370.08 53653050.11 31716738.04 115603012.9 60869271.58 43588992.05 74322790.01
D-Iditol 3307765.606 2103906.898 2214858.97 2027405.512 2752255.208 3569389.895 2552351.332 2251277.111 3870343.342 3784697.2 3212957.189 2531972.181
AminoDHQ 8318848.952 6672292.454 8509295.217 645796.6233 9570366.187 5345739.165 5440014.152 361405.9975 7704827.626 6327497.952 1854091.477 7513865.444
3-Hydroxynonanoic acid 3339537.596 2889888.277 3968364.891 2794233.4 4200304.941 5561143.276 5566918.347 2587470.228 6050289.532 5078229.479 2636969.112 2357042.34
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one 1911121.871 2350833.349 4906144.854 1785478.733 6804860.942 5328347.771 4842775.9 2025821.649 6036899.968 2943079.137 1791385.393 8581279.278
Guvacine 123046.5148 152770.7458 173576.4038 89582.49392 176368.4663 93329.27634 49100.5008 91582.71894 201103.8411 266437.8777 73881.30258 93322.05491
?-Aminobutyric acid (GABA) 105637680.3 105328265.3 106723001.3 14373978.89 174676963.3 151498065.9 48723279.34 10827384.14 110445947.9 108305020.2 23803258.53 119527795.6
N-Acetyl-4-O-acetylneuraminate 417741.7572 537541.1951 358416.9201 173981.1757 450176.8832 549262.4364 912185.6485 178184.8915 228680.512 395826.3908 179963.6032 975645.1432
1D-chiro-inositol 161801369.2 165065225.2 188829020.2 1418482.954 188806891.2 180983336.2 110687354.6 908819.9629 195631117.6 168783017.1 1758032.945 188109338.8
D-Xylulose 5-phosphate 22792091.46 23804086.94 22844365.15 3913740.748 34132252.01 27283961.25 14818626.2 3027541.13 21851743.47 8265368.27 5761426.854 22673808.24
"2,5-Dimethyl-4-ethoxy-3(2H)-furanone" 5261821.55 2523173.958 8253317.212 4135487.92 9733349.421 13332365.47 2199194.396 4094618.957 3157445.399 1020090.365 4008191.619 29307590.47
1-alpha-D-Galactosyl-myo-inositol 41226595.98 41555498.37 43088715.97 24251912.34 19845950.43 18388145.65 56419201.26 24547146.85 54697174.86 29952355.52 22600223.31 23846714.5
Undecanedioic acid 2995741.306 2039245.308 3590979.817 5780428.186 3036249.509 13762641.43 1577741.818 3478245.198 8375367.573 21733058.15 3361128.749 2870736.758
9-Hydroxy-10-undecenoic acid 3054592.196 3657533.224 8051820.167 5119306.702 8888103.531 7067371.831 1934487.179 4576249.318 5533318.518 2534955.372 4664010.224 5624740.52
"[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: -36.0729 Da]" 22804919.16 30540824.37 19805542.04 14976479.26 10771714.23 33967023.55 18921829.35 15524015.18 24323398.51 23140620.2 14762220.3 10465512.68
Cholinephosphate 551824.2616 540525.7928 650522.0271 109552.3081 645229.2425 481254.0793 339323.743 113608.4405 446314.3285 419711.0545 120108.1317 379480.3069
Uplandicine 12068233.87 8754696.502 11212988.52 2318666.466 13395980.38 10314236.9 4170381.735 2219123.144 20697330.15 22960991.92 2471037.837 7371654.542
DL-Lactic Acid 475934220.9 734944581.7 697574350.7 597335014.6 1183318946 1030171792 1231063181 292114282.5 1328978572 952666574.4 396628222.3 934544604.6
Erythritol 1613649.686 1463119.261 1937907.759 337592.5236 2070138.496 1457027.964 1062740.156 352444.3775 1859070.995 1728228.796 320523.8215 1359869.073
5_6-Dihydroxy-3-methyl-2-oxo-1_2-dihydroquinoline 5661689.337 5338383.943 5040860.389 730218.1423 5558190.637 4687180.322 2973103.513 732618.5651 5657711.77 8828883.961 780098.9615 4550068.721
Glucose 1-phosphate 109596848.9 110783640 65584122.08 33625737.52 144782097.3 87729314.57 50128220.05 42606557.41 101518440.8 88285979.2 37608962.83 97500787.71
1_5-Anhydro-D-mannitol 1877126.867 3052287.825 1838317.303 773482.6312 3404108.812 2610629.428 917265.8527 711825.4274 3927343.867 5432915.853 751564.4286 5060165.204
MFCD00025555 3899933.73 1289659.923 1017819.72 100503.9756 11125061.58 724944.7964 2062789.26 105387.1343 1982337.436 1395776.769 101624.6292 577800.3944
(4S)-4_6-Dihydroxy-2_5-dioxohexanoate 1210193.402 1231801.696 1603985.041 590033.1319 2516196.093 1750915.458 912991.6748 977747.0453 1357062.631 934738.2324 4604880.821 1059447.294
12-Hydroxydodecanoicacid 1366420.177 1779784.777 1356402.897 235772.0662 1067480.559 1373068.182 822163.2634 156393.8399 1606537.732 1688745.94 351359.1608 356582.7796
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid 3302973.092 3432119.182 3204679.67 536112.5487 4418605.409 2838622.491 2100255.072 413546.7806 4053197.411 3016592.604 471263.8879 2364976.379
Lumacaftor 435350.6484 178593.6065 329102.7167 142442.1599 488667.8554 463424.2047 313660.2088 143290.1788 305127.7842 335855.9012 153350.3763 344636.3169
[FAhydroxy(4:0)]N-(3S-hydroxy-butanoyl)-homoserinelactone 446033.4777 509366.1958 580995.1308 65881.28401 603362.2181 450233.3875 309730.0321 67352.30124 438732.6481 235631.9402 67274.82318 350849.1732
8-Amino-7-oxononanoate 947940.582 1048119.115 1012298.418 81590.10592 896453.0866 880259.7104 625462.4458 81705.0861 959916.9394 1163106.324 82439.28394 853783.5072
4-Oxoproline 80587610.31 69178805.84 83145306.17 4905188.135 108894442.3 93402921.58 43726707.9 5038922.245 84251630.69 78487329.7 8695730.609 91727416.28
1-Deoxy-L-mannitol 3117023.963 2422086.956 3423376.01 379120.3451 3648455.609 2699785.011 3778550.937 359061.0743 5332617.536 4934819.404 364578.2288 3790842.767
3'-CMP 6770551.658 8274486.479 7705679.827 585988.5467 6820823.597 7044547.284 6640024.328 559054.7715 8927879.447 8289891.779 599979.4197 8944598.874
Benzoic acid 20626049.3 19619699.88 24325840.16 36431069.99 31494988.35 47499607.63 102328207 36709350.21 41880018.22 30119405.63 37624741.96 32199146.4
Fortimicin AP 864493.5401 726923.3898 967044.8927 93795.67752 751492.5271 609212.5984 757971.7807 92699.86547 575875.7613 789833.0179 95058.83758 922198.772
L-Aspartic acid 1347206805 1085134879 1762061108 205292957.8 1734145376 1761515799 695489856 95869770.44 2062555276 1638729386 201024469.4 1642745699
clazolam 1996524.626 1691824.967 1789797.899 123924.2313 1653229.368 1468344.987 1713940.851 124219.1917 1570171.978 1125506.497 118745.7229 2026569.676
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate 474081.0998 665992.6871 528846.9075 82740.45179 378969.6583 398938.3802 77014.21982 80339.77205 652819.2158 346625.0714 69903.84664 19236.98311
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -116.2596 Da] 4367719.901 3941854.802 2894488.598 455533.114 4383564.126 2922921.018 2536088.032 452399.6331 4890278.836 6827069.188 461847.2437 1069790.183
"L-Serine, anhydride with 5′-adenylic acid (1:1)" 1333309.636 867938.3843 1253077.394 191122.8046 1069749.729 1662674.338 1248482.925 195056.0303 2340642.009 2386770.312 201355.7457 1874132.919
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 2700833.83 3026957.129 2856625.345 127656.0651 3153355.7 3363501.631 2578018.209 129623.896 3820289.824 4042727.495 134077.1238 3685073.249
cis-Aconiticacid 5465335.621 4579912.716 3731565.711 430116.9373 4227318.165 2987182.971 2732995.873 309540.9306 4451863.542 5202189.659 311898.1637 5451948.146
Tauropine 6405650.727 6630698.395 6357496.931 268138.4274 7098732.013 5510655.859 4670070.022 279481.2563 8493757.776 5824770.641 274782.3505 5495080.949
(R)-Malate 4174262.529 3393506.015 3850662.339 154593.485 3617475.679 4156828.084 1141867.818 159216.1283 2366013.945 1283407.934 142551.9363 288572.3041
Cholinesulfate 2249485.712 2061328.352 2437471.725 81007.66567 2433743.337 2129404.958 994152.5794 83625.4391 2873431.169 2258310.287 86185.28523 1551564.775
DL-Arginine-6C13 230007276.2 193786418.8 189818881 8098965.289 203133897.9 223927584.1 174035403.4 5692489.4 279856834.1 305217171.3 8043869.421 200244629.5
N-[(2S)-2-Hydroxypropanoyl]methionine 1563164.655 1399530.084 1221097.801 175488.353 1980781.407 1759097.751 981991.6991 181050.1799 2385017.993 3363183.204 180967.98 1477325.626
OxidizedPhotinusluciferin 1153517.268 1057011.448 1043539.143 164987.568 544945.9646 791643.6583 781403.8977 165380.2661 717340.3122 860062.3825 158247.9759 834705.7108
"1,3-Nonanediol acetate" 2193450.112 1793597.846 1918152.019 185667.7631 2806044.837 2243151.818 1031640.265 308065.2394 2333673.442 1677048.072 254378.2468 1792938.612
1-Methyladenine 384250.4931 351608.1562 258915.6586 76220.07759 559062.4325 470198.0925 83867.9729 76610.57653 290668.9598 257978.976 75669.75846 326112.8181
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 726923.9567 816140.2909 884097.4904 86829.88918 467199.7966 643428.0893 632939.9628 90420.33108 862163.548 640139.7657 92691.40581 523478.0984
ophthalmic acid 4182249.75 2477669.854 2799161.395 303219.0574 3230447.821 3178640.459 2611855.555 302343.9844 5577042.379 3106373.627 305507.6217 3192680.262
L-Glutamic acid 2244651208 2462157518 2127725538 69489751.56 1856808898 2356226695 1067331380 83092325.96 2028337367 2047987048 91722577.93 2186429802
Clostebol acetate 8938735.443 7784144.369 8780662.673 111586.5673 7843270.558 9136888.175 8056348.41 112158.2596 14131950.41 16169914.28 112484.6863 13089276.19
3-Hydroxy-4-methylanthranilate 133384627.2 131098817.4 137297792.3 12078167.46 200137509.9 167425159.9 81561302.93 13320896.32 142107036 154242959.7 12549046.89 155482585.5
Secnidazole 8318325.953 6339812.327 6799380.865 197164.2536 6419247.273 6116592.503 6579331.999 197633.5375 7533234.117 6287198.353 189611.8426 8060880.522
8-Oxocoformycin 596631.6881 885833.7596 1163877.195 98169.52719 854660.2238 763503.7273 1386342.055 105253.2156 2973933.173 839150.5125 101747.4018 568816.5407
Ser-Glu 544068.0108 479940.9363 339312.3117 145705.5315 866534.0682 655120.6542 380451.6443 147926.9188 622580.5332 863357.9427 156104.9003 613722.6311
D-(-)-Glutamine 1235667086 1468945756 1592965096 14458968.36 1298362301 1506493912 1061610450 8573497.455 1806074658 1429524964 23021884.99 1640137731
sn-glycero-3-Phosphoethanolamine 190472336.7 181389546.6 208826452.4 8300012.098 263193257.1 251096150.9 140464431.7 4408660.717 312051724.3 244585834.9 9312174.69 240709018.7
L(+)-Citrulline;2-Amino-5-uredovalerate 12419786.94 15834029.85 11918000.57 524767.7218 17667441.35 14716248.21 7171739.844 436549.9922 14383923.24 12253121.71 696950.5151 11822516.37
5-methylthiopentanaldoxime 63727685.61 74044384.66 82957289.33 579909.3838 65161530.34 81930687.48 55263785.38 297828.5882 6237189.206 79663206.38 275073.1469 87274957.95
Allopurinol 8299368797 8146028617 8457850457 2645053.147 10144875579 9997132431 4850755387 1445245.912 8929841930 8178983257 1921746.653 8605703498
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 1397513.389 2206964.531 1815853.194 208394.0229 1176753.369 1265638.684 1230717.92 228626.7141 693985.9213 2008007.757 219920.9898 1917058.857
Deoxycytidine 14937397.63 15732121.78 17928462.65 100176.3482 20561442.75 17161460.67 10839777.28 104318.6702 26680865.27 18836748.31 107783.2041 15882340.67
"[Similar to: 11(Z),14(Z)-Eicosadienoic acid; ?Mass: -108.2368 Da]" 1326290.659 2051289.44 1576676.035 174524.6857 1284398.449 2232119.755 339790.9699 176400.6718 1370466.586 1096572.664 183019.2779 1608635.429
[Similar to: NP-019848; ?Mass: -353.2335 Da] 87793437.1 71407951.06 71376711.83 480517.9495 74106089.94 60887357.57 85121873.25 502317.4721 87834340.33 98948817.1 488849.1086 104809726.8
Guanine 217869410.5 183467400.2 231308583.9 208353.991 218829215.7 259320496.4 75149598.1 385262.2037 151872933.7 84720205.83 174143.1411 38059470.17
Uridine 135104305.7 151004552.1 151975430.1 1122600.008 192331277.6 168544525.8 172072107.9 1035445.7 220943288.5 194239304.1 1051154.385 244965272.4
Creatine 390918879.4 377317337.5 417792463.2 480815.9634 517231854.9 431895509.6 265867741.4 266595.4663 443213387.9 379009081.9 842403.1971 376913302.5
Uracil 1659682125 2150246570 2389112931 51533119.63 2656987344 2109596440 1494249992 44103592.23 865799605.6 722496863.7 56993468.08 2417694645
his-gln 15050453.77 15457266.98 17786071.85 78178.1255 22183320.69 16945449.59 9892349.65 76411.93709 18073304.49 16815288.53 77473.81809 16681331.3
Cyclopenol 6695852.248 5271485.747 5685233.769 134259.6864 4406757.533 3991379.86 5648684.982 123638.9084 4614290.817 3955428.656 121437.2979 5408247.844
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 4201203869 4280394832 4794371795 55532803.99 6391458425 5707631903 3037107404 53168013.13 4866733183 4987865998 85835969.23 4788939783
Uridine 5'-diphosphogalactose 7002581.551 7631979.464 8543548.142 172590.1665 11481730.89 9467075.273 6793954.001 164657.4095 14681924.33 12246885.53 175692.6874 11709989.74
Dopamine3-O-sulfate 24133036.57 40836498.65 31344667.12 814841.8568 34935960.24 40892394.97 12783816.51 871363.0989 35065863.16 26617952.52 805236.7927 18598885.94
1D-myo-Inositol3-phosphate 12582337.83 15990076.78 12050798.72 723250.9888 8403624.926 9696141.726 8969945.438 4538266.571 13362102.67 8792252.074 6159039.727 12056918.93
N-Acetyl-L-histidine 1360891704 1375846648 1594896221 8426955.926 2019621987 1937603460 1139085104 6429656.578 1678977962 1720476088 10463072.56 1899796562
N-Undecanoylglycine 12912640.93 17810976.03 12673145.89 239208.6555 12165966.75 18069630.37 16431375.67 480735.9006 29090722.61 18518937.65 216680.5289 2573257.459
L-Threonicacid 19229946.35 18926532.03 19893011.25 310550.7372 29264917.94 25306762.54 14489739.83 315234.1102 25326410.54 23810418.42 303281.2022 27258198.24
"(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid" 3652067.949 3321094.114 3072390.344 73324.02389 5145220.605 3706567.958 2202166.454 72386.10298 3138663.453 3356852.049 73278.5535 2783059.346
D-Arginine 46409663.26 41490537.22 37815940.99 990041.5108 63748972.35 43714937.87 24190652.73 853115.7822 48414489.32 47679547.47 1418210.897 40296286.4
4-Acetamidobenzoic acid 111576021.5 172524745.3 181663701.6 1387271.912 158813155.1 122684947.8 72469726.05 1483794.965 263117699.1 156622700.2 1433071.971 101103003.5
4-Nitrocatechol sulfate 27658908.42 36749112.41 43595235.66 1530132.82 52744655.56 33555181.95 21630005.96 1567392.559 36450553.07 23875407.25 1608934.384 25894170.6
DL-Phenylalanine-6C13 736572365.5 664935883.3 700997039 12054087.44 1107274799 904812711.4 626048245.8 3657167.658 1447544001 1431308784 10059332.45 1155421551
Pseudouridine 3803547.799 4699908.9 4332573.73 138673.3074 7457929.434 5855537.699 1917053.522 112474.2917 4827435.919 3970449.284 177166.8246 5547189.275
[Similar to: Guanosine 5'-diphospho-D-mannose; ?Mass: -279.9745 Da] 17529979.73 8160764.248 21399415.69 2565404.213 24361366.52 21096534.66 9079887.397 1869832.636 25207733.68 26180397.82 2502953.739 21946141.86
[Similar to: Guanosine 5'-diphospho-D-mannose; ?Mass: -242.0187 Da] 17529979.73 8160764.248 21399415.69 2565404.213 24361366.52 21096534.66 9079887.397 1869832.636 25207733.68 26180397.82 2502953.739 21946141.86
Guanosine 39999763.74 40597057.82 45601797.16 156193.8211 65889084.64 54741698.22 28573896.6 158575.11 57270728.54 43256198.48 164640.5303 42783693.65
Inosine 1118111754 1268077759 1244618249 350659.6408 1900056149 1504018136 1002872172 358642.5852 1721246304 1510001287 5295174.392 1675491014
1-Deoxy-D-altro-heptulose7-phosphate 112283824.3 140901021.6 124180696.4 547478.0743 196341669.8 159092928.5 69186309.1 428372.3576 146261519.7 123365641.8 757285.3734 159367767.7
2-methoxyacetaminophen sulfate 6822030.678 10787595.1 7895946.449 126210.6604 6991551.961 11071071.4 3742325.266 140017.8304 10630052.39 5714436.036 118162.317 8080056.107
D-myo-Inositol1_2-cyclicphosphate 15056445.17 19759627.76 11028338.27 81179.82681 19394627.76 14473503.84 7313013.077 82477.58984 15532741.39 11109205.22 126803.3398 18055947.02
N5-Ethyl-L-glutamine 3272794.019 2714411.416 1810863.204 102154.8571 8892044.426 1333848.604 1373231.179 105807.4876 2687596.882 1473729.792 103108.0941 1060076.042
4-Amino-2-methyl-5-phosphomethylpyrimidine 2469019.017 2678908.295 2332527.597 98309.71026 1579677.599 1383413.223 2155810.063 94323.1685 1783257.066 1687119.492 97773.6941 2157879.054
N-Acetyl-1-aspartylglutamic acid 48530891.11 44634661.89 63166873.16 91809.13304 64371037.95 78739850.29 3655902.295 167665.1105 35700695.9 72108392.89 125869.4597 82429923.19
2_2'-Iminodipropanoate 5197086.761 4698280.444 4290451.657 199873.4004 3771021.584 5230843.035 2203018.245 213060.5677 4187223.598 4585612.19 489561.7086 4212652.727
his-asp 25753973.85 25985221.18 27186361.37 94745.59603 17407191.19 16250695.44 25592674.27 90903.58211 16925998.98 16108853.4 93201.95949 20126640.13
Sedoheptulose 25753967.91 25985216.08 27186382.13 90548.37913 17407208.64 16250699.21 25592671.04 86876.56591 16926001.06 16108849.68 89073.12548 20126644.8
(-)-Quebrachitol 378536.8776 634228.5243 862754.5942 292930.8841 1169645.806 734776.8309 674868.4844 292849.074 1605751.537 1058413.924 287969.3562 792052.2777
Xylitol 9804436.714 5507387.649 5477335.541 218809.8059 6131829.469 6977365.3 6138394.985 135533.5452 5438605.528 4912001.079 334758.1631 6488108.097
4-Nitroacetophenone 3696884.658 6500577.075 7072195.567 355829.6469 5612225.45 3606886.283 1955541.975 351264.9362 5377181.558 4663659.086 1514892.223 7237914.191
MFCD00153469 1513613.372 1652595.303 2197961.557 59977.52556 2633842.531 2806805.434 729751.2544 69595.00754 5301686.178 3977447.842 64394.06556 441106.6958
Dimethylaminopropionylphenothiazine 5854534.118 7701261.633 3980012.661 129617.3316 6643994.311 8261166.081 2573290.824 158418.0242 8540578.121 6404429.703 130679.6816 2272349.105
gamma-Glu-gln 20832688 19627788.48 17661375.53 128031.7787 11912373.5 12549287.67 19042708.03 117903.667 14244680.03 13484650.67 116014.2984 18944890.73
2-Ethylhexyl sulfate 2309209.331 1330502.543 1117058.643 86539.79948 1412110.04 1703707.739 1392228.281 97102.16351 4516228.414 3124953.18 80954.28073 1141146.612
[Similar to: 11-trans Leukotriene C4; ?Mass: -318.3179 Da] 347662.5237 1285814.735 1643178.159 277925.8635 1345179.996 1408597.707 234557.4539 296366.6873 1707108.597 1434537.835 279843.0075 1611302.9
geranyl phosphate 2133135.771 2030933.379 1732310.084 186353.1547 889578.5822 1114720.811 1488445.143 186615.7713 982571.6331 965652.5283 188411.1729 1450014.542
nialamide 6336120.851 7561009.311 5183974.427 88092.50866 3485765.949 6816302.187 7718359.066 90059.46484 5632570.284 5830328.613 70093.57566 5753281.262
L-serine phosphoethanolamine 118193927.6 114862385.9 129220168.8 7512155.234 221737754.8 175033584.5 81562405.5 4898827.055 213063473.3 190167944.3 8164274.935 163873901.3
5-L-Glutamyl-taurine 16663192.75 18357045.06 19188869.35 208400.9615 30444256.51 26544654.04 7688959.665 211732.5166 25224314.21 18494516.77 222093.9726 14905020.13
Adenine 535085156.1 679192126.2 779167118.5 87323224.82 1296620751 758054164.8 449736416.2 104485200.4 754013455.2 539678960.7 103883922.7 513819458.3
carglumic acid 15032097.21 10325658.4 8669551.826 248260.2853 11083472.04 6734581.766 8949263.58 138064.1772 7761925.898 8716015.049 251868.5831 6675902.553
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid 7413711.09 10068343.58 8426559.856 275799.426 7952787.236 3607054.262 2736499.07 257804.814 6348375.952 9583662.009 300634.9585 6636725.653
"3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione" 17022674.58 11701138.72 11920291.31 113450.3695 17171253.83 23478252.93 14027376.96 139519.9014 28632728.15 71889914.47 111823.9313 1701038.667
Fludorex 43515937.28 38085848.7 35682951.46 218808.0005 20898323.52 23779983.28 31476846.4 216582.3555 22041397.48 19647262.76 217678.4728 29548573.11
3-Pyridylacetic acid 610362970.1 1472056011 929741860.6 7333148.188 1255686289 1264491322 374033561.3 6395286.723 1258217938 895217241.1 8246184.034 429867094.8
D-(+)-Tryptophan 51456210.26 47769061.63 43758677.87 192142.4526 87350392.93 56190906.51 28217279.44 190249.4798 66304398.13 59215502 199783.6237 49616362.39
[FA(20:0)]11Z-eicosenoicacid 173046.4086 129183.7578 185280.5302 142836.3603 452721.4777 429243.4323 118461.5133 176926.1558 1977141.654 1814423.336 145308.5443 158780.8033
L-Homocysteicacid 2048509.046 1448428.068 2094839.568 207829.9333 3384823.824 3582478.735 1386505.308 214401.4798 1969997.815 3019176.363 223154.4306 2750221.433
D-Arabinonate 351490.2733 485101.6269 464912.4963 108532.007 1000214.287 560131.6364 160403.3112 108790.3314 453231.802 483078.7695 103008.5306 323417.4762
Zonisamide 9451877.759 11807662.26 6379387.607 109540.2489 13058213.87 15911777.63 8905620.271 120510.4627 25296299.8 70375051.18 102554.9631 10116275.14
Gly-His 2912463.224 2471113.675 2200934.996 338761.7499 5387801.326 3183171.404 2030949.928 332458.8713 6060033.541 7471650.607 356579.1049 3777739.542
5-Phosphonooxy-L-lysine 110719259.6 119138244.9 128955077.9 18309320.38 263729343.4 190604278.4 73719275.24 8747414.991 234999264.8 182810386.1 19971142.47 177942523.4
9_12-Dioxododecanoicacid 1593336.475 614381.9397 3508118.339 2434166.291 5488701.916 3681518.397 220009.7245 159394.3892 4078615.394 632176.3368 158416.25 7529875.593
N5-(L-1-Carboxyethyl)-L-ornithine 62610711.4 62395959 66021806.75 9081391.961 164162174.2 96880740.14 41438399.29 5025758.401 122872003.2 96064981.56 10195878.37 90863466.95
3_5-Dihydroxy-phenylglycine 2283288.27 4604327.725 2598768.849 217916.7863 5231130.365 5254555.13 960326.2649 239906.756 3764393.651 6133034.247 188668.2345 6417429.504
Zalcitabine 62759656.88 59745532.63 70505219.17 265967.4023 268445757.8 144203586.7 42631689.38 170722.2956 97993888.1 146010027.7 470473.9485 121395803.2
Adenosine 31386091.88 35556813.04 29909453.16 902619.2176 56126818.56 60425059.38 37710146.45 865814.2287 39808447 48817424.24 883719.7111 63063886.72
Pantothenic acid 77794899.08 80176989.54 72990762.33 97728.7912 145758461.2 88302822.37 32112173.39 97866.51468 116127199.2 92072122.26 97948.6923 72015792.02
"5,9-Dihydroxy-10-methoxy-11-methylfuro[2,3-c]acridin-6(11H)-one" 33438635.31 31106935.2 27288995.64 238948.1757 14307164.77 18310041.83 27152485.54 243914.6286 17282180.37 17672662.02 237714.6807 21964463.64
Anserine 6770889.245 6030486.452 8702550.696 198251.0786 13492110.15 7577123.848 4629515.806 189636.0481 11589912.23 12029277.71 201396.199 7484521.516
3-Amino-3-(4-hydroxyphenyl)propanoate 4831691.665 5553014.766 3568084.803 156378.253 4286426.824 5678864.945 2642172.771 195513.7165 2652177.778 4505692.71 256628.0576 1016403.43
Saccharopine 1118774.699 709545.7171 2291054.405 260485.7114 2244766.697 2219294.554 265246.1124 245615.2857 2547682.679 1089633.184 268235.9553 726656.6784
DL-?-Leucine 112496728.1 105819258.3 96737924.76 8580124.677 210264039.5 99511511.56 53834658.23 6332140.763 138770331.3 95418230.65 13194794.14 91364718.94
Xanthine 374773037.1 501684369.3 532429827.1 296798.1511 895824374.5 576998277 502362271.4 324557.5572 838725627.6 1237297026 311177.5473 1342354364
5'-Oxoinosine 4539085.645 3653183.873 2927467.705 299227.5443 7471940.044 3882298.652 1675826.063 311600.6928 6812054.001 5794988.369 317679.6572 1961987.652
Neopterin 9373848.014 10028680.14 12203211.64 216945.1332 19264066.07 19760411.02 1542575.149 242321.3209 12748896.65 13963888.76 221495.6487 9629392.35
2-Naphthalenesulfonic acid 7784191.704 5331368.477 2196656.925 283142.9802 6538846.024 5195604.656 5562117.461 112236.8499 26581477.54 18091930.7 320134.5561 1340188.823
N-Acetyl-L-phenylalanine 343887676.9 308987201.1 243007645.8 484328.5822 163666180 152716854.5 189200849.2 483199.5003 104227407 90206825.43 597825.2536 62839633.62
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 1919220.908 3248660.609 4716898.461 92593.43274 5463814.8 5502000.725 1950787.599 93067.81742 4613999.012 4652069.915 93338.68308 7648333.092
"1-Methyl-3,6-(1H,2H)-pyridazinedione" 6645762.931 8259792.065 2269037.505 3149984.847 1001839.237 5559075.193 1592392.232 2356140.566 1050988.417 744509.9309 4219859.791 7797281.442
alpha-L-Arabinose 1143776.198 1624031.889 1560438.644 113032.623 728641.5268 553759.5677 836881.0014 110922.332 539598.6404 302140.7439 112726.8159 765443.2539
2-coumarate 458142.0789 572239.2849 1853702.133 1072072.341 2697464.086 2340752.756 1600484.544 409704.2148 3576613.75 1699194.538 1391926.493 1511790
2-Sulfosuccinic acid 1801582.906 1958051.01 1440276.328 103080.5019 2126652.654 3700043.648 406853.4438 100914.8173 3075535.376 2548107.577 148395.2355 4383137.233
2-(acetylamino)-4-(methylthio)butanoic acid 29746882.51 28491504.03 95963561.06 349401.6828 129714517.7 69873011.82 14839389.06 368123.9563 64681708.23 28443316.1 361650.402 111661514.2
N-Acetyl-beta-D-galactosamine 13169048.84 10784737.09 7257695.504 130361.0259 4945188.003 6606678.881 3746937.617 128838.022 7795578.697 9350032.085 132002.7885 6554151.311
"[Similar to: ?,?-Trehalose; ?Mass: -0.1417 Da]" 31626972.34 26152597.71 26376627.63 1830489.042 9798123.417 13000472.95 61823827.59 1248062.022 12916394.41 14474660.35 1889770.197 18853866.49
PC4959775 14652316.25 11854010.68 6211350.112 115820.9213 5988100.372 8436611.188 9005775.879 143463.1233 4334441.666 5672638.947 114268.051 2790734.095
formyl-isoglutamine 1705676.794 2090153.015 2613258.12 66045.08631 4556420.063 3903209.612 1361663.844 65281.25147 2755266.388 3583381.328 150382.5363 3842810.566
APM 1088372.333 951010.32 1034527.315 118585.7005 197050.0683 585145.442 709170.7102 115132.8935 982416.4771 618688.2592 118088.9469 577267.8828
alpha-Asp-ala 10025066.62 5800819.674 3839182.483 154012.4835 7655721.879 2706188.599 10300104.24 212994.1983 2670746.035 3549701.111 530612.6669 2373668.925
8-Hydroxyclomipramine 13460370.34 13302746.81 13763816.62 283900.3608 4618987.258 6300616.015 9412725.13 289801.1288 4755520.106 5760382.282 282434.8142 9567523.287
N-Formyl-L-aspartate 5763532.702 7468197.988 6724453.181 810863.4908 16690720.74 10202222.69 2721219.021 833524.6785 10174101.08 9424892.507 999717.2709 10183215.47
Trp-Trp 13460280.51 13302477.5 13763938.67 177610.1431 4619039.722 6300740.359 9412579.325 175803.5496 4755574.121 5760466.932 175951.1702 9567736.365
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate 1723096.991 4184928.716 1564822.908 187763.4761 4729713.091 4040381.318 1284153.447 225650.1484 2347792.977 3926298.551 177456.5077 2217721.576
3-Hydroxy-2-(hydroxymethyl)-2-[(sulfooxy)methyl]propanoic acid 676303.8826 795610.5661 995914.283 171284.9444 2152551.77 1074986.006 246471.7751 163027.0447 992606.0828 1360614.398 177071.8876 1086236.027
L-(-)-Asparagine 48929064.08 48603597.66 41250158.16 3881672.1 16002813.62 15008655.73 47955651.37 2149130.529 25763642.79 25947757.44 2906080.061 33693101
2-Methylhippuricacid 36877235.96 38875035.95 39716840.28 634649.5884 91817932.77 75403895.05 23894841.83 615711.4252 14211994.51 16400173.94 829868.1788 51940605.6
Octahydrocoumarin 1528129.894 1302013.559 3492638.878 201230.785 3480301.141 4531814.316 867866.1832 249325.9468 1698139.6 1085402.745 660874.4243 4593750.068
p-Toluenesulfonic acid 2696393.134 5007101.446 2874127.257 83265.58187 7969853.873 6415907.405 845432.4548 90487.22342 2935890.154 2121479.941 75815.14701 287152.468
MFCD00133175 212328.3794 153702.2185 220445.8906 178580.4672 695631.0507 559786.2268 181308.6823 217088.839 3717230.963 4617046.33 174753.1402 188916.6421
L-Phenylalanine 79141250.59 88768495.48 74583957.17 547676.6371 190765177.9 97923220.71 38631054.64 137503.6856 114005181.6 96156059.07 662427.8036 103369181.5
Ser-Ser 45957252.55 29465358.43 16964106.75 478319.7836 23777521.78 15838509.4 27032755.1 216719.1791 32306518.64 40430906.18 815567.9715 15336548.47
Nicotianamine 855725.5333 923000.8069 882117.9912 107649.678 2414722.295 1596636.5 454406.0892 102932.7033 932327.8213 892107.7147 112963.494 791972.3871
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -180.2601 Da] 11670786.98 8665371.126 9520616.602 4262903.346 18599246.7 599123.3248 4498831.865 2664107.976 37952481.25 34048037.15 5576626.906 415369.1145
Versicolorin B 371839.9337 296865.9412 423130.106 69686.56009 1013416.688 804867.2294 188026.0684 74295.00667 1607515.541 1446562.103 73086.47398 1277810.435
"1-(5,6-Dihydro-7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-yl)ethanone" 2079281.22 1676960.645 1826614.399 91077.92227 2894312.117 422902.0937 572258.5639 93228.33811 1276432.542 2121339.923 94230.75247 1885030.551
Hexanoylglycine 2143768.648 2011650.526 137568.4508 385687.5422 2860605.926 3218654.71 1113132.912 566820.1659 2544506.949 1035354.383 396500.0063 858243.5603
4-chloro-1H-indazol-3-amine 92686399.5 103132017.5 133575361.2 325226.7157 269634446 140515656.6 54773357.33 320397.9267 139938908.4 134837873.6 332028.7496 103893317.6
Treosulfan 5517330.327 8223616.541 5412394.578 121010.5422 1924137.866 3274912.877 2250952.759 118615.1552 1918796.866 2442999.985 127379.4177 3892260.776
[Similar to: Xanthine; ?Mass: 85.0163 Da] 3323502.258 3926483.478 5099910.525 287293.9236 9561655.156 3402906.258 4051289.6 299932.9694 9285830.898 18883820.92 283824.1312 11129537.78
Dexamisole 359421633.3 539644353.3 200917924.2 149630.3382 169139702.6 266734270.7 308941972.9 182877.8778 125900104 108424920.7 145661.8133 113245041.4
[Similar to: Pantothenic acid; ?Mass: 0.0068 Da] 63055443.42 59696638.41 53688472.25 273514.8644 16484760.03 24705027.58 59477975.17 305508.0437 19991507.18 23254963.88 273449.7504 38902837.51
N2-Acetyl-L-aminoadipate 1300617.958 814711.3396 1377156.243 82081.77451 3123339.282 1733657.479 515234.4616 83361.40793 2807280.677 1226107.284 83600.37048 1019654.465
Inosinic acid 4285174.113 1649231.623 5701396.792 419083.4375 8812603.374 3786697.325 6662097.978 406881.1719 14169127.16 14442883.34 426032.6734 11704538.77
L-Histidine 38191064.66 30140124.64 32973589.2 138611352.1 44102830.01 39672060.09 31081990.08 63602619.21 37546181.33 35226086.56 119346286.5 44483111.59
6-Pyruvoyltetrahydropterin 197591.2291 295810.5544 492612.8047 183093.1813 1456945.179 1370919.003 128862.0666 201090.0405 409673.2901 575253.2457 190278.3845 689550.8742
Oxaloglutarate 6127712.516 7933850.985 18460255.12 639091.4759 26082088.96 18766970.58 7486055.851 713846.3459 14352950.51 5640600.795 706020.8313 18526968.73
2-Aminomuconate 8249170.659 8357913.864 6987105.159 195364.3392 1958217.652 2924310.318 10352106.98 193377.1556 1414700.509 2548733.126 194350.7402 4589892.498
[Similar to: D-(-)-Glutamine; ?Mass: 168.0515 Da] 17054803.92 40359278.87 24671948.52 208794.7775 7193478.533 13630108.8 35307265.37 219601.3787 14534536.9 14726058.73 226482.3513 18496770.04
2_6-Diaminoheptanedioicacid 40572585.24 25052737.3 20678553.13 463356.354 58428568.44 16801380.4 30751393.02 232381.3511 39609039.35 39890708.16 610892.1657 25792777.04
6_7-Dimethyl-8-(1-D-ribityl)lumazine 2077728.121 2725440.121 2805091.365 109077.5027 6835573.882 6313305.267 1443124.311 105912.1325 4681520.885 4351646.246 109827.9992 4335178.37
Gly-Ser 10561059.02 6476926.868 4199404.973 160770.661 3299584.996 3488559.824 4609174.112 154105.5583 5143333.764 7263360.759 277683.0394 4855663.393
UDP-N-acetylglucosamine 8139408.331 7129497.573 9970067.946 121136.0054 22221254.97 21110065.86 3481461.111 116945.5121 25629771.04 24146487.99 122208.2552 21876977.97
1F-beta-D-Fructosylsucrose 7866789.828 8163181.469 8988998.459 178500.2658 144655.1493 8338426.735 4923963.433 173302.9531 10252872.79 2465040.696 185766.8654 8246328.608
(+)-calycanthidine 826713.2498 801230.3456 1730083.634 77169.01893 3064876.377 1828811.811 322434.7351 90160.63577 2485211.201 2148398.25 77590.46253 474131.5282
trans-Petroselinic acid 5420575.613 11757781.38 4107756.703 41565937.91 31516864.35 25322373.19 14099537.52 21322533.61 173963542.2 177695782.5 6440811.076 6409812.436
2-(beta-D-Glucosyl)-sn-glycerol 7836128.657 10936873.09 12297448.2 268974.5286 26654826.95 9389603.999 12898526.53 286730.5576 31038326.48 15412491.19 275725.9479 10329827.01
"[Similar to: 11(Z),14(Z)-Eicosadienoic acid; ?Mass: -108.2367 Da]" 99194.98523 347849.2775 211192.5067 209484.2587 915338.5993 583964.1095 105786.4633 207036.8605 516712.1332 674977.8122 213658.3243 269660.2831
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-2-ene-5,9,12,13,14-pentol"
beta-Glycerophosphoricacid 79896736.53 110892769.2 57623533.41 1174927.321 35332281.48 32471355.93 69482046.36 6876338.903 24223956.58 27690143.82 5443188.203 50412652.24
S-[(1Z)-N-Hydroxy-7-(methylsulfanyl)heptanimidoyl]-L-cysteine 745547.9131 851683.996 690884.8321 177868.4204 2444962.378 2338144.355 102879.0171 174542.3725 2100413.29 1436125.527 181718.7918 1223935.424
"2,4-Diamino-6-nitrotoluene" 707329.2951 1389241.35 934111.2486 171679.4393 129060.4343 394831.924 795330.823 185325.7255 1144825.9 1013864.793 336821.5377 1415087.243
(R)-3-(4-Hydroxyphenyl)lactate 1208079.757 1965160.55 2388849.369 610149.8991 6954088.567 4618904.544 760777.1636 1644606.992 1756359.038 4691764.336 1469340.043 5765472.411
ser-thr 46703146.97 31054539.26 17311803.67 337169.1154 81043114.49 28111800.35 21056616.57 212038.3471 53648675.7 50808000.05 683966.1561 30835079.15
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 6592766.983 8175511.436 9561730.907 81962.42414 1823298.341 2303849.2 5560025.178 81951.39331 3468791.712 4444768.365 84702.12663 5859727.718
anticapsin 3895161.694 4193289.38 4891673.382 132603.5899 15353562.55 9972800.507 2604532.078 131403.1396 5757600.498 10732616.97 137500.0641 7884743.025
2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile 43023317.14 62088785.53 40241216.77 4495100.121 207708.3342 21524043.88 7340624.8 8626925.112 264594.3413 21549173.38 14281905.22 3379120.949
Glu-Gly 1482651.531 364703.2094 98478.92995 97270.30656 1295783.394 1084083.331 1965205.358 93776.79798 176887.5241 194508.5447 156131.6331 103502.8887
L-gamma-Glutamyl-L-leucine 9945759.023 2944667.528 2547945.457 131663.4275 58458898.47 3280360.524 5593935.305 135652.1358 9394149.004 5615658.129 176726.077 1482612.76
"N~2~,N~6~-Bis(2,3-dihydroxybenzoyl)-L-lysinamide"
L-Cystine 39403464.82 28345414.14 45565644.75 5205040.833 146873502.3 99534483.07 23461809.16 3905521.222 58101548.96 38637630.75 14270771.53 43502475.48
2-Hydroxy-3-(4-hydroxyphenyl)propenoate 1900582.398 1040197.2 1796871.382 1049134.68 6499747.465 7045722.584 349523.169 675262.4268 4667838.676 6408329.053 1484320.244 1308702.287
(-)-Borneol 101376.3961 73246.24817 105052.7088 83678.33551 440472.3085 424327.9006 69398.73175 103649.2823 2338481.419 1683975.188 80074.58489 90027.55706
EPINEPHRINE 4-SULFATE 53755.75728 230828.129 272432.6503 122219.6286 612611.08 80411.30386 60769.79523 124566.9817 369938.0309 101016.7038 131717.0891 176725.5068
Butylparaben 1506250.689 1650960.71 2636373.433 373652.3741 8373992.869 6125554.139 197471.6897 365584.0563 6261681.055 2511441.773 1502327.446 31824348.86
L-Carnitinamide 2466370.314 1411851.746 2642277.598 300778.9688 7847587.144 2556231.391 1200900.687 282080.07 3728351.362 3907586.508 310762.8868 2609664.544
Dimefox 5373239.411 2988983.18 2758649.988 15638134.49 3604762.208 2715184.974 4558134.932 6971313.725 3917879.15 2785025.479 17207318.88 5499972.724
gamma-Glutamyl-gamma-aminobutyraye 27283798.91 7494007.391 4865316.701 124364.7125 69891183.67 6204788.763 11365781.99 121364.7262 12330733.73 11420852.87 267077.2686 3997547.328
N-Succinyl-L-glutamate 581109.4976 457883.4924 420424.1598 90556.6653 1517037.31 2226463.203 125696.3564 86289.42518 2129335.326 952504.0183 98235.38665 531257.3265
MEIQX 887623.2309 856487.5301 1042196.895 134298.4124 4127375.942 2224877.389 563253.2004 130854.1356 1490469.39 2182490.529 135819.7073 1823399.68
1-Methylhistidine 4534311.126 3585533.262 3999552.891 444704.522 18824010.37 7577236.365 2533201.887 441599.3934 5468797.682 8411010.05 647311.831 6293143.216
(2S_3R)-3-Hydroxybutane-1_2_3-tricarboxylate 729278.775 570806.6618 1805619.638 244634.2567 3212400.63 627076.3535 566235.6182 253359.8712 1827861.237 413963.7744 266689.2439 714153.0209
tolfamide 72031.77162 75685.36863 66030.35388 197404.1621 213162.0648 545733.5943 83740.38463 200481.6414 748854.9338 50858.64738 199525.3546 60298.26921
D-Arabitol 4612023.576 993542.0696 950195.2434 147784.2689 2121086.535 1158753.069 3070961.547 124766.5341 939054.7192 886638.179 418732.9656 814895.8032
ser-asp 22424356.27 10285116.43 4880102.272 168670.9837 26556188.48 3701316.391 12330626.64 154597.8252 6112580.116 9189271.239 465389.1262 4418199.987
glu-thr 10494115.29 3075335.717 1138994.714 156738.5554 5206307.859 437075.8064 8646578.051 149921.3691 1179096.525 1413344.253 288650.759 385100.5561
N2-(D-1-Carboxyethyl)-L-lysine 3609596.148 1441190.073 1088546.171 149477.9377 10202864.06 897583.7221 2248817.112 150535.6964 2200558.765 1798236.182 153296.2636 960936.356
3_4-Dihydroxyphenylethyleneglycol 264381.4961 218327.3874 2836811.362 619818.7406 4286629.929 4774348.588 354186.174 426127.8413 4104940.816 345235.7381 278184.9507 3655516.761
"Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate" 2387277.655 1067276.576 15452833.53 126538.7418 15605116.93 19185983.02 198284.2403 137513.4736 7390184.392 323222.2702 121234.4787 7964950.285
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 1927035.561 1856041.158 2074109.614 135110.9419 9111326.522 4669417.612 1350413.412 133887.7927 3037904.104 4795714.858 138551.2798 3770765.784
glu-ser 16233118.48 7140202.641 3459944.134 200270.9119 20576461.9 2821590.88 20984862.18 188110.9853 4617474.785 5363085.119 522930.89 2335337.026
7-deoxyloganetin 2268367.973 1053349.671 10220286.34 586868.5998 2471121.515 5962730.429 1763787.522 277551.0533 4201673.645 1815175.398 938951.2347 1718235.09
"N~4~-Carboxy-1-(beta-D-ribofuranosyl)-1H-imidazole-4,5-diamine"
Coniferylalcohol 1495333.427 1097857.915 8990195.357 2186882.144 18954993.73 10054254.62 1395519.096 2382512.18 3779942.551 369096.6297 2393340.346 8219997.904
HP1760000 693044.5016 161757.8135 136172.4422 110075.2659 201564.5327 94457.9422 344872.2412 108990.8128 469584.2493 310571.7248 114807.9361 99764.30971
Metoxuran 2563884.245 630300.5557 2012628.671 109370.5104 343885.132 493665.7623 4506913.595 109604.4162 621853.2009 1323138.324 112116.6568 1376061.958
ser-gln 19783877.88 6853570.405 2470742.067 254762.4989 12907209.03 2816572.259 8197149.46 247344.6927 6655409.357 7644805.518 306418.8966 3388098.56
Glycylglutamine 2854079.361 2986302.287 698074.0155 146548.7297 5976039.614 556414.7415 1929809.188 141642.4281 2178983.755 2711191.213 146789.3357 1397449.851
N8ONU3L3PG 439534.213 284330.0281 509260.9387 81641.58274 1955500.99 2188846.541 1375234.557 84674.30271 3106045.136 650878.938 76889.11995 6254480.101
glycyclamide 10791877.42 5325230.48 2939116.276 149690.8402 19757191.15 3536175.77 5347302.201 154006.5358 6356901.27 7343112.889 148614.6797 1220632.695
(-)-Isopiperitenone 505235.2636 486565.1166 7719431.369 148714.2593 9537947.898 9601944.377 304049.5065 171375.2974 2758828.999 591618.9889 190389.361 13987260.36
pirenoxine 305826.9764 792829.4213 2372553.548 329930.4386 6172851.126 5564227.322 160920.7705 355004.3007 6682151.467 5489166.035 350519.8297 5980985.744
mebutamate 385130.475 257507.2121 433255.2117 199532.2405 1466792.943 149345.4974 259957.0917 212091.9925 593654.7062 561738.6372 197243.197 425137.8581
Streptamine 4-phosphate 4765505.23 4643963.168 7023633.157 239603.3735 29946898.82 23132033.19 1739234.036 250207.5886 25163660.01 13547908.21 256785.8455 9927497.068
EDDA 29537344.24 14529476.51 8362742.729 336469.6535 58165820.54 10791409.31 14701225.05 313913.6226 22630126.01 20203652.66 786356.3845 8717554.555
"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid" 471613.6584 305645.1332 5249278.525 133865.0528 6392591.006 8466875.201 213909.9685 139428.1616 5280268.778 281767.529 115876.867 12912387.55
(+)-Bornane-2_5-dione 210243.7705 207203.1803 4370643.221 135439.0934 5743124.416 6351458.446 93706.42579 150567.9652 1765576.5 199646.3425 136495.7076 3146083.785
2_4_6/3_5-Pentahydroxycyclohexanone 1283104.493 3624991.633 29844006.1 274445.1928 45073024.65 49525281.03 5731867.825 182707.677 13167818.37 3597078.331 328386.8935 11398003.03
"12-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione" 59176.0989 69398.01523 138941.4259 114587.1618 202850.5077 635299.2496 61358.70274 127267.4834 221816.9438 492493.7755 125171.1309 305978.3795
Ascorbicacid-2-sulfate 296743.034 210566.1253 208227.1153 65720.49556 1623890.264 1098625.047 104687.3112 65850.39176 353834.5084 826336.4924 67103.30071 754740.9413
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 854736.7715 270234.5646 10047765.52 281636.2501 9298322.713 15885029.75 347173.9582 297738.6714 6423701.952 228821.785 538830.9469 30269563
leu-phe 33523718.75 18113170.74 15840138.23 145814.8483 96868212.26 23552756.32 32142202.63 151824.9645 66184644.48 48103789.98 144755.817 30724791.29
[Similar to: 2-(acetylamino)-4-(methylthio)butanoic acid; ?Mass: 0.0632 Da] 2728747.119 1627563.029 54271721.84 389141.4319 83538588.98 58340182.47 1438655.972 380628.1373 40694534.11 359116.2291 389762.8837 133767750.3
4-Acetamido-2-amino-6-nitrotoluene 1278935.39 839561.0035 36074268.89 496085.2379 52488807.18 36280539.07 710390.3717 126751.1411 20857732.55 462662.5785 1974792.957 62623958.77
N-Acetyl-L-citrulline 4390557.557 1685133.427 685711.3978 140902.4235 8887145.124 958302.6641 2834753.909 140712.0959 3552999.068 3321104.355 145579.9228 1183320.003
2-(Acetamidomethylene)succinate 152746.7732 86104.43897 5020381.097 131830.0856 7064451.157 4554238.116 81523.4461 140747.3997 171000.8924 302788.3654 146265.4404 12239100.86
"LYSINOALANINE, (S,R)-" 2918155.531 1259916.289 171107.3224 253206.6346 5694598.088 1237267.29 1554466.785 245490.0036 2497319.285 2819187.891 261611.4586 2070289.019
Palmitoleicacid 191339.7979 320966.2944 274029.8603 331636.4076 2319273.461 2299180.867 937433.017 357902.7474 22331959.5 23858275.99 433454.5812 148805.5718
MFCD00037215 8548707.341 1913718.012 791225.5991 146605.8795 6059975.755 363174.1893 10728078.44 189641.8529 1087294.193 1329915.809 459259.3129 404222.0314
[FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid 509254.4982 472573.1494 6147670.344 322668.3026 13773114.03 12042945.47 218633.7413 336077.6191 3953648.916 973125.0182 294393.0241 8291429.74
Ala-Tyr(Alanyltyrosine) 1923414.707 657437.4327 428774.8642 84138.98575 7121094.138 423177.2059 1216801.024 87703.77549 1392106.603 1226885.949 85636.57991 372533.1577
Aniracetam 72501680.94 44773522.51 347236938 105073.1135 954821662.4 686826802.5 50734661.27 116150.8617 278435709.8 18074969.87 202151.1792 341310313.6
[FA(18:4)]6Z_9Z_12Z_15Z-octadecatetraenoicacid 138534.5159 122788.6792 158230.2904 141008.6005 716078.5666 1276364.105 552439.1235 155874.9894 4149189.199 7353510.54 142745.841 129473.7069
"1-(3,4-Dimethoxyphenyl)-3,5-decanediyl diacetate" 275085.8166 108598.4819 2040670.975 122710.2752 5112556.923 4674346.808 63654.54581 127268.5639 2027064.123 742073.9858 110003.5097 3355869.474
Isodomedin 247017.2974 206209.1252 5382177.876 315499.6843 10342696.89 11886625.75 192936.369 347336.7383 3312528.605 109454.8183 273130.4663 12325451.54
gamma-L-Glutamylputrescine 14372900.87 2514771.814 1304547.212 213659.3037 17438507.53 3323188 7117497.275 207147.9025 6220909.915 5258844.942 216283.4114 2509725.157
1_3_5-trimethoxybenzene 226858.1353 598921.8957 4773296.388 588489.8852 13230051.52 11439296.79 210732.082 400020.7249 4712978.657 248493.368 233947.7453 10723582.8
Carbocysteine 4346167.697 3681247.107 155886141.1 337836.747 249523732.5 133642627.2 3298922.439 345401.8321 87506204.29 1933243.48 346316.6485 327063695.4
D-Ala-D-Ala 20155229.04 8127482.056 3862442.673 136182.1868 38038393.94 4514523.648 11916149.06 138529.1631 16316674.8 15166344.14 202426.1828 4384481.581
Hexyl 2-furoate 125299.694 123964.6338 5383307.844 267364.0656 10344848.37 11889095.8 133326.0197 273333.8513 3313219.416 105627.6013 235833.647 12328044.08
Abieticacid 2474851.537 1625541.587 2294037.642 128965.617 15168106.16 7657175.57 6875787.474 517882.1623 118115770.3 154191817.3 132461.9841 144902.0019
3-Methylcrotonylglycine 412105.6354 496821.7063 8548479.235 1053281.573 21964376.38 12739226.11 657889.5725 399404.0179 5435184.418 211641.7163 980266.4467 22173785.45
Xylenesulfonate 17280927.33 172677530.8 21939772.58 263227.4493 33668356.03 88401564.35 3781348.189 285002.5602 12348645.18 37879682.05 258079.5539 1658574.817
"[Similar to: 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonamide; ?Mass: -64.0431 Da]" 579527.0282 811095.2113 8421983.063 612194.2713 20401345.05 24644745.38 485836.9769 639967.5166 3091105.438 433339.6858 622808.4178 25550062.76
NP-021698 12985252.69 14339386.49 18488860.54 116617.7793 115450341.5 65308354.03 9917766.012 117776.224 29055254.61 42582459.84 115771.2192 49693053.12
"3-(1-cyano-1,2-dihydroisoquinolin-2-yl)-3-oxopropyl propionate" 14455793.48 22091708.82 2474894.553 112046.1584 2422135.496 3297515.06 8111394.715 136942.5741 2771415.646 6980139.28 109074.4484 194409.7355
"3,4-dihydroxyglutamic acid" 9940375.551 27226984.61 35022211.62 223096.9193 1664986.035 2014639.812 1890583.96 245720.4465 14486600.06 1311843.812 237142.2803 411033.9856
N-alpha-Acetylarginine 252789.8876 175020.17 245434.4155 95317.41678 1790456.285 746505.445 149249.9522 99967.15705 221634.6996 380133.616 93500.22508 695944.736
MFCD00020424 2726487.791 1063881.67 1273862.266 218280.2569 11218948.97 771015.4076 2098822.62 226357.5321 2173621.079 2385309.771 222634.0743 773876.685
leu-gln 3983601.624 1343353.87 697244.4903 141726.7849 7563481.325 645717.1121 1909215.86 139235.7143 1564859.299 2216273.374 147510.1259 539841.2768
6-Acetamido-3-aminohexanoate 7073669.123 2202658.039 1164052.457 175903.5159 13484986.57 1069084.395 4121834.925 181464.1024 2786913.756 3217437.163 186840.2856 626240.8212
N-(2_3-Dihydroxybenzoyl)-L-serine 523729.7032 538841.8945 538437.327 98536.20087 4567446.538 2263240.753 185781.0121 98879.12603 2489336.716 1628908.264 100651.9697 919095.3991
D-(-)-Fructose 1143718.726 1466666.006 2592612.768 342503.9397 15682957.55 8024575.778 2723005.635 284807.489 15081142.2 8411849.213 591669.1484 5962888.573
2-Oxooctadecanoicacid 331339.0991 378008.1588 398917.0803 411949.4846 3441039.569 4803562.485 2458113.027 914253.3744 33345119.04 28350144.42 308574.8667 254567.3413
Melonal 331339.0991 343110.5979 398917.0803 411949.4846 3437443.388 4798542.35 2458113.027 914253.3744 35135650.32 29872460.79 448318.0466 264009.0278
phe-ile 10548516.41 2848059.233 2050747.374 157403.3852 18316774.02 1104793.073 4998658.17 155066.3455 2685184.391 3097570.701 148170.5511 1276782.449
Ggamma-L-Glutamyl-L-glutamicacid 18200888.14 3548735.409 1349702.569 95126.84639 33476158.81 1711908.22 7591033.574 94688.70908 4178247.909 5046234.234 236889.5299 1198261.322
Leucylasparagine 2796091.165 804508.9682 440919.847 165659.0798 7763784.05 465217.925 1667761.139 166199.6533 1413397.709 988992.5292 170588.8869 341749.655
Troxipide 3962451.545 1205987.67 939750.2437 117081.6102 14421928.06 698407.573 2872896.552 119187.8574 2390616.587 1957740.779 120853.269 692413.2407
Ovothiol A 10396749.01 8479069.648 407659.1465 335132.4359 1891606.114 141994.5668 379694.175 351134.0445 2142563.421 19067360.61 354815.3411 298935.7768
glu-asp 3851475.135 1890526.771 2142642.65 84676.98926 16162719.61 3236245.603 2248530.21 85445.20488 5059706.159 2843405.635 89531.511 1939804.101
8_11_14-Eicosatrienoicacid 182304.214 140903.5926 326486.3562 150477.9591 2969404.132 1801563.802 787965.0685 186391.5237 13945481.22 19736270.81 154557.544 173185.7473
N-(6-Aminohexanoyl)-6-aminohexanoate 26915219.72 8573041.675 6178935.57 194904.2384 60744025.52 4255650.217 17935613.07 189384.2089 14487059.23 11897023.68 190341.8176 3663634.517
Val-Met 495076.0987 356878.4015 175295.2721 87447.36995 2041593.463 227545.0438 360792.0788 83822.02225 526561.4041 580405.8804 192201.6528 165841.8586
Benzyl2-methyl-3-oxobutanoate 167581.0459 176808.0463 5952710.079 581137.4295 2248559.59 11406624.8 227079.8198 344057.6275 1115163.555 286596.4622 751886.5001 9336500.513
H-DL-MET-DL-MET-OH 3591584.865 575357.2922 240181.4212 122868.6669 5516849.17 237679.6809 2696337.571 118993.827 983852.9765 824808.8934 126427.434 77147.84071
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose" 33130746.25 8663126.771 6639298.48 117080.5407 77001136.23 5800275.048 12249984.27 112671.4191 17091673.68 17510316.39 265153.4528 4655400.638
val-phe 7521356.268 1103073.237 1134471.929 141421.2196 19557068.95 866107.1673 4883956.445 143926.2293 1742355.878 1568407.299 134058.4774 834284.7312
N-(2-Amino-4-methylpentanoyl)glutamine 3561658.936 767398.5306 517857.2313 177100.6578 7557796.876 384538.8521 1945154.614 183417.4839 1332331.454 968075.0785 188375.4572 539841.2768
Oleic acid-d17 5029892.426 2404377.666 13266397.35 1328534.384 116037167.2 78893530.67 53670746.42 2823633.66 738545487 776802920.8 926840.3347 1550710.638
Dihydrouridine 1103935.486 241479.2395 399690.2307 79418.68079 3594976.401 400523.4972 577141.7472 80656.79727 1463541.849 814340.0347 81161.08406 262296.6963
ala-met 1795780.273 475895.6079 256321.3995 83217.02134 4187306.787 214941.5463 983629.2508 96870.57318 481075.4239 501486.9888 89810.58638 114598.8131
met-thr 10537816.18 786619.1695 322514.6593 106584.1732 8949095.509 261918.5045 4663796.762 109310.3678 1095167.564 721264.0778 112698.7493 137811.002
Primidolol 641549.425 77355.39644 802938.3413 156477.5299 3019084.158 119659.5197 609805.2504 166327.161 921569.0546 558202.9613 164574.0888 80328.36544
[FA(18:1)]9Z-Octadecen-12-ynoicacid 356041.2639 481913.3493 825986.5564 133221.9636 4410798.096 9216701.006 4000326.367 147267.4156 51732474.79 46813118.05 138683.33 130120.0162
[FA(18:0)]12R_13S-epoxy-9Z-octadecenoicacid 356041.2639 481913.3493 825986.5564 109137.3519 4410856.499 9216823.043 4000326.367 120643.5885 51730695.73 46811508.16 113611.3819 63867.62036
Arachidonic acid 1857600.883 1179067.36 2722464.365 129952.9537 35684137.8 18863222 11230973.01 952982.2248 156336642.2 305464319 189274.8343 247134.8632
Docosahexaenoic Acid 2610547.754 1592897.441 3464568.789 114631.6584 39162754.33 17186230.62 15781774.45 1418932.654 292752403.6 459755024.4 200233.9973 133288.7554
Methionylserine 1356638.969 379821.0972 234080.5816 213024.4596 4033227.522 159732.888 679316.3112 230167.9644 595626.1746 772773.1118 247737.6273 147995.4794
5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 16596798.02 3188588.679 3567266.933 168921.2543 42676114.47 1270274.085 8929547.906 171462.9244 7253170.017 4727181.816 175891.0637 786798.2183
gamma-thiomethyl glutamate 10721923.2 12088620.56 108480.7384 346098.729 71583.55443 80695.35839 356863.9716 360382.7212 75020.67101 7972396.644 374447.7856 108017.1076
Glu-Met 4920638.309 1479854.113 923498.4249 111018.5488 17324036.26 1403229.171 1816072.256 112793.3218 3519284.33 3422070.222 118496.5172 536780.3955
Pantetheine 5320784.145 6959449.802 36190.89268 91520.23353 36475.16762 31795.05076 1133664.715 93563.72498 384732.0514 3172465.356 74727.96858 21713.2699
Methyl alpha-aspartylphenylalaninate 1994887.743 365177.6897 289353.0508 136214.9499 6254635.115 266051.2371 913488.4903 138338.5054 1090948.44 713252.8394 138608.6054 165973.8246
Leu-Val 23994571.2 6581008.101 4200502.65 132433.3953 82345260.16 4520259.615 13205932.51 145863.0318 13978384.8 11721971.23 140770.9145 4416113.639
Threonylleucine 23142441.73 4513789.244 3520507.328 81456.46089 70257594.03 1975455.551 14709980.72 94821.15472 8169145.256 5809333.667 87910.5308 2065151.029
beta-Aspartylaspartic acid 3152262.408 818539.3184 421539.3068 257400.5759 13764114.94 1164631.133 765700.7615 247516.4162 2118766.049 2566937.35 273284.6522 755539.4772
6-Hydroxymelatonin 7380412.332 2867927.247 1922137.913 77862.09008 34371183.48 1930318.277 3170712.295 76320.82073 6123375.435 5543096.899 75800.69472 1503538.425
threonylphenylalanine 10947208.97 2005312.619 2355086.173 58427.08032 39093863.64 1425603.384 5560312.315 57270.52431 9950243.082 7126307.967 133160.3545 1096695.268
N-Acetylcystathionine 5273265.192 1422660.836 1091676.779 120562.1973 20785705.42 420032.2067 2440004.996 119738.3902 3788371.307 4215814.042 128914.132 746832.0669
Desmethyl Lacosamide 2885907.993 453004.2834 366611.1031 75343.68191 10262491.52 286574.3025 1494992.225 76138.09356 1404816.987 1015079.803 80709.59475 221997.9919
leu-asp 27296281.39 5165361.698 5065438.902 122267.8148 123587973.3 5110376.838 11996007.1 128496.0877 19760560.69 14578448.82 170258.208 2230019.09
N(6)-[(Indol-3-yl)acetyl]-L-lysine 682539.9598 161383.5957 92865.09223 110264.726 3127495.996 91555.54843 1077862.552 112148.7444 252520.9698 304456.0194 111011.4303 93792.89881
Trp-Phe 707813.867 270976.1422 111189.5808 198729.6677 4052490.044 113165.109 543802.6673 204463.6738 379894.7246 161814.9192 211885.9466 98855.97707
Gly-DL-Phe 3106085.308 527044.4471 480434.3804 68765.36905 12519395.98 157605.9694 1524175.31 72305.15719 1763474.79 1324286.457 70096.03408 139417.4401
Aspartyl-Phenylalanine 7665168.745 779502.7556 1073510.26 149057.2493 35204036.91 686406.0084 4375177.045 151381.0129 3985392.524 1848797.525 151676.5778 281379.7811
Margaric acid 3724814.598 5126916.426 440724.415 49466400.75 1644049.98 1685906.958 4055434.945 9684780.065 7542983.231 6673068.609 5989372.999 186072.2934
Gabexate 638938.0258 170638.1569 371954.053 82078.47242 5937155.688 98535.31445 1151564.318 86209.50737 742158.882 791708.2671 86516.33623 109781.0578
4-Nitrophenyl-3-ketovalidamine 3819749.307 784044.6655 757986.2277 102314.5475 28246486.71 902425.2341 2179904.986 103950.176 2600451.199 1980208.309 109206.2333 460037.0723
Valylvaline 1270168.172 307026.5456 170744.7116 99124.68975 9623351.988 211236.7078 1128799.705 100635.9181 920595.9921 990657.9215 102426.533 254192.5233
met-tyr 3029471.125 420490.0993 391373.0551 115693.0658 22339502.13 242601.9663 3759179.828 127425.1204 1579438.058 1028986.454 122976.6755 133068.7142
Marimastat 313602.2495 155983.813 170760.8856 70940.32291 10197317.25 140214.9208 983329.4095 69536.06899 268377.2292 409373.1612 71695.5265 178199.4814
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Calc. MW m/z RT [min] Area (Max.)
Itaconic acid 130.02561 129.01833 4.021 15900964.93
"[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: -360.2397 Da]" 204.02998 203.0227 9.238 33760786.13
Methylsuccinic acid 132.04122 131.03394 1.633 156128127.7
Octylaldehyde 128.11954 173.11768 0.859 6968251.675
Mesaconic acid 130.0256 129.01832 1.485 112138563.3
D-Iditol 182.07849 181.07121 5.481 3615507.036
AminoDHQ 189.06318 188.05589 4.168 28607658.97
3-Hydroxynonanoic acid 174.12485 173.11757 0.87 6968251.675
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one 184.10944 183.10207 0.719 20043116.92
Guvacine 127.06255 186.07666 0.923 249517.5009
?-Aminobutyric acid (GABA) 103.062115 102.054835 6.503 355828319.4
N-Acetyl-4-O-acetylneuraminate 351.11699 350.10973 7.016 692657.715
1D-chiro-inositol 180.063105 239.07719 6.175 373826225.5
D-Xylulose 5-phosphate 200.008345 214.0063125 7.285 136074056.7
"2,5-Dimethyl-4-ethoxy-3(2H)-furanone" 156.078005 155.07058 0.748 46854455.36
1-alpha-D-Galactosyl-myo-inositol 342.11661 377.08604 6.391 51441329.64
Undecanedioic acid 216.13602 245.139495 0.88 37510259.94
9-Hydroxy-10-undecenoic acid 200.14088 199.13357 0.775 8869431.417
"[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: -36.0729 Da]" 234.11022 233.10294 1.76 29095672.29
Cholinephosphate 183.06602 182.05819 6.684 643561.1337
Uplandicine 357.17929 356.17201 0.801 26581059.86
DL-Lactic Acid 90.03042667 89.02314667 5.195 4838710844
Erythritol 122.05714 121.04956 3.364 2388777.146
5_6-Dihydroxy-3-methyl-2-oxo-1_2-dihydroquinoline 191.05776 190.05048 2.563 11253526.53
Glucose 1-phosphate 260.02994 259.02267 8.447 145646191.3
1_5-Anhydro-D-mannitol 164.06784 163.06049 3.116 5121315.79
MFCD00025555 202.1313567 201.1240833 5.124 33419514.52
(4S)-4_6-Dihydroxy-2_5-dioxohexanoate 176.03149 175.02416 6.328 2428259.225
12-Hydroxydodecanoicacid 216.17238 215.1651 0.832 1853180.949
[FAhydroxy_oxo(7:0/2:0)]4-hydroxy-2-oxo-Heptanedioicacid 190.0472 189.03993 5.108 4611938.358
Lumacaftor 452.11952 451.11225 4.718 464233.5629
[FAhydroxy(4:0)]N-(3S-hydroxy-butanoyl)-homoserinelactone 187.0838 168.06593 0.906 1094582.101
8-Amino-7-oxononanoate 187.12088 300.10669 5.031 1068725.66
4-Oxoproline 135.0451133 134.03784 5.538 330422332.2
1-Deoxy-L-mannitol 166.0836 165.07607 3.061 4962301.42
3'-CMP 323.05216 322.04488 7.72 8683029.437
Benzoic acid 129.240316 128.233068 0.719 339840188.8
Fortimicin AP 334.22048 333.2132 4.939 751417.4655
L-Aspartic acid 133.03644 132.02916 8.073 2046363705
clazolam 312.1019 311.09463 5.515 1661447.592
(2S)-2-[(1-Carboxyethyl)amino]-4-(dimethylsulfonio)butanoate 235.08774 234.08047 0.867 966180.4464
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -116.2596 Da] 255.02286 254.01559 5.998 5233256.038
"L-Serine, anhydride with 5′-adenylic acid (1:1)" 434.09538 433.0881 4.699 2182328.882
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 177.0995 176.09222 5.446 3631388.454
cis-Aconiticacid 174.015725 173.008495 5.55 11014963.47
Tauropine 197.03534 196.02806 3.85 7826054.226
(R)-Malate 134.02178 133.0145 4.016 3965691.011
Cholinesulfate 183.05595 182.04867 4.943 2730621.797
DL-Arginine-6C13 180.13115 179.12387 8.401 275838059.3
N-[(2S)-2-Hydroxypropanoyl]methionine 221.071945 220.06468 3.347 6353856.623
OxidizedPhotinusluciferin 249.98782 558.98958 5.522 744701.5516
"1,3-Nonanediol acetate" 202.15651 201.14924 0.824 2978295.633
1-Methyladenine 149.06957 148.06208 4.621 573637.6003
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 225.11178 338.09744 5.739 820140.3065
ophthalmic acid 289.12771 288.12044 7.124 5442361.91
L-Glutamic acid 124.04939 146.04485 7.116 4106543102
Clostebol acetate 364.18065 363.17337 4.634 14153259.8
3-Hydroxy-4-methylanthranilate 167.05746 166.05019 1.309 201156055.8
Secnidazole 185.07966 184.0723 5.52 7078764.47
8-Oxocoformycin 282.0954 281.08814 6.416 2581835.13
Ser-Glu 234.08534 233.07786 4.793 857619.3077
D-(-)-Glutamine 146.06816 145.06088 6.674 1713767734
sn-glycero-3-Phosphoethanolamine 215.05553 214.04825 6.686 283957622.8
L(+)-Citrulline;2-Amino-5-uredovalerate 175.09503 174.08775 6.833 17294601.23
5-methylthiopentanaldoxime 147.07149 146.06422 6.713 79176619.74
Allopurinol 136.0374 135.03012 2.849 10182496833
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate 189.0996 188.09227 3.435 2303737.488
Deoxycytidine 227.09046 226.08319 5.731 25295597.03
"[Similar to: 11(Z),14(Z)-Eicosadienoic acid; ?Mass: -108.2368 Da]" 200.03478 199.02751 4.581 1944109.581
[Similar to: NP-019848; ?Mass: -353.2335 Da] 213.10934 212.10206 2.888 89814959.91
Guanine 151.04859 150.04122 4.022 221420455.5
Uridine 244.06962 243.06225 2.913 213805295.8
Creatine 131.06843 130.0611 6.107 510505826.3
Uracil 224.05222 111.01884 1.125 2638130984
his-gln 283.12701 282.11973 6.504 21010679.74
Cyclopenol 310.09516 309.08788 5.512 4425846.594
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 175.04727 174.03999 6.579 6253364154
Uridine 5'-diphosphogalactose 566.05569 565.04842 7.591 14000440.67
Dopamine3-O-sulfate 233.03546 232.02819 1.879 54379397.15
1D-myo-Inositol3-phosphate 260.02996 259.02269 7.663 12569611.92
N-Acetyl-L-histidine 197.07954 196.07224 6.101 4080399083
N-Undecanoylglycine 243.18343 242.17615 0.87 27670749.56
L-Threonicacid 136.03727 135.02999 4.054 29197013.76
"(2S)-4-(Methylsulfanyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid" 311.10431 310.09704 5.97 5134022.914
D-Arginine 174.111 173.10372 8.412 63023167.95
4-Acetamidobenzoic acid 179.0576 178.05032 2.58 247764726.1
4-Nitrocatechol sulfate 234.97977 233.97243 2.291 51735656.12
DL-Phenylalanine-6C13 171.09829 170.09101 4.631 1444475746
Pseudouridine 244.069575 243.062295 4.658 15855694.37
[Similar to: Guanosine 5'-diphospho-D-mannose; ?Mass: -279.9745 Da] 325.10269 362.05132 7.429 24586337.64
[Similar to: Guanosine 5'-diphospho-D-mannose; ?Mass: -242.0187 Da] 363.05848 362.05123 7.457 24586337.64
Guanosine 283.09192 282.08463 4.789 64308903.76
Inosine 268.08095 267.07365 4.055 1968002252
1-Deoxy-D-altro-heptulose7-phosphate 274.04562 273.03835 7.018 195036766.4
2-methoxyacetaminophen sulfate 261.03094 260.02366 0.564 12507984.25
D-myo-Inositol1_2-cyclicphosphate 242.01915 241.01187 6.908 19216717.25
N5-Ethyl-L-glutamine 174.09977 173.09249 5.94 19089248.86
4-Amino-2-methyl-5-phosphomethylpyrimidine 219.04023 218.03295 6.506 1738046.017
N-Acetyl-1-aspartylglutamic acid 304.09101 303.08373 7.365 66486996.94
2_2'-Iminodipropanoate 161.068025 160.060745 5.302 9620880.783
his-asp 270.0954 269.08812 6.505 20617197.06
Sedoheptulose 210.07421 269.08806 6.506 20617197.06
(-)-Quebrachitol 194.07904 193.07128 3.044 2814253.78
Xylitol 152.06768 151.06034 5.093 6243375.385
4-Nitroacetophenone 165.04184 164.03457 3.114 6455211.663
MFCD00153469 229.16766 228.16038 0.884 4962810.173
Dimethylaminopropionylphenothiazine 298.11424 297.10696 0.694 8155153.961
gamma-Glu-gln 275.11225 274.10492 5.49 13252672.31
2-Ethylhexyl sulfate 210.09227 209.08499 0.588 4089554.477
[Similar to: 11-trans Leukotriene C4; ?Mass: -318.3179 Da] 306.98536 305.97809 7.075 1910629.591
geranyl phosphate 234.10207 233.0948 5.047 1226394.051
nialamide 298.14198 297.13462 0.923 6182121.807
L-serine phosphoethanolamine 228.051 227.04372 8.128 215072082.1
5-L-Glutamyl-taurine 254.05741 253.05013 6.886 30303033.86
Adenine 135.05345 134.04616 2.325 1396245539
carglumic acid 190.05846 189.05119 7.853 10447301.96
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid 237.03065 236.02337 7.719 9163993.368
"3-(2-hydroxyethyl)-1,2,3,4-tetrahydrothieno[3,2-d]pyrimidine-2,4-dione" 212.02525 211.01798 0.794 53105639.62
Fludorex 233.10254 232.09526 5.053 25177523.27
3-Pyridylacetic acid 137.04663 136.03935 1.868 1766639695
D-(+)-Tryptophan 204.08947 203.08218 4.504 85397546.11
[FA(20:0)]11Z-eicosenoicacid 310.2874 309.28012 0.703 2052235.412
L-Homocysteicacid 183.01957 182.0123 6.773 3348300.165
D-Arabinonate 166.04736 279.03301 5.525 1019198.04
Zonisamide 212.02523 211.01796 0.553 60870625
Gly-His 212.09067 211.08339 8.335 6959947.483
5-Phosphonooxy-L-lysine 242.06674 241.05946 8.404 261729608
9_12-Dioxododecanoicacid 228.13608 227.12878 0.817 5710828.599
N5-(L-1-Carboxyethyl)-L-ornithine 204.11079 222.08146 6.245 327216427.5
3_5-Dihydroxy-phenylglycine 183.05259 182.04533 0.836 6142079.169
Zalcitabine 211.095375 210.0880925 5.575 1099977733
Adenosine 267.09708 266.08978 2.65 59551250.73
Pantothenic acid 219.11043 218.10314 5.036 155467961.3
"5,9-Dihydroxy-10-methoxy-11-methylfuro[2,3-c]acridin-6(11H)-one" 311.08034 310.07307 5.058 19394010.66
Anserine 240.12223 239.11496 8.516 13467241.79
3-Amino-3-(4-hydroxyphenyl)propanoate 181.07327 180.066 0.727 14588761.44
Saccharopine 276.13256 275.12528 8.14 2390481.388
DL-?-Leucine 131.09357 130.0863 4.912 209862276.2
Xanthine 152.03251 151.02522 3.444 1088430011
5'-Oxoinosine 282.05904 281.05178 5.794 7923321.656
Neopterin 253.08126 252.07399 5.098 19058936.6
2-Naphthalenesulfonic acid 208.01905 207.01177 0.728 21070620.8
N-Acetyl-L-phenylalanine 207.0891 206.08181 0.698 201146467.5
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 243.08559 242.07824 4.624 6170515.56
"1-Methyl-3,6-(1H,2H)-pyridazinedione" 126.04187 125.03459 0.861 5376512.888
alpha-L-Arabinose 150.0528 209.06638 5.441 963211.6203
2-coumarate 164.04663 163.03931 0.888 3538900.372
2-Sulfosuccinic acid 197.98294 196.97566 7.545 3322148.41
2-(acetylamino)-4-(methylthio)butanoic acid 191.059425 190.052145 3.221 260867192.2
N-Acetyl-beta-D-galactosamine 221.09002 256.05952 4.944 8351834.091
"[Similar to: ?,?-Trehalose; ?Mass: -0.1417 Da]" 341.97452 340.96724 5.994 30869986.66
PC4959775 198.06759 197.06032 0.697 8849349.627
formyl-isoglutamine 174.06345 173.05614 5.787 4923384.161
APM 175.08402 174.07648 7.209 923508.7789
alpha-Asp-ala 204.07423 203.066955 7.665 15456389.47
8-Hydroxyclomipramine 330.14958 389.16348 5.053 8570707.661
N-Formyl-L-aspartate 161.03165 160.02437 6.72 17776605.36
Trp-Trp 390.17092 389.16364 5.064 8570707.661
4-Hydroxy-3-methoxyphenylglycolsulfate;MHPG-sulfate 264.03068 263.02341 0.81 5591616.196
3-Hydroxy-2-(hydroxymethyl)-2-[(sulfooxy)methyl]propanoic acid 230.00975 266.95845 7.557 2148430.553
L-(-)-Asparagine 132.05265 131.04523 7.237 28120754.76
2-Methylhippuricacid 193.0734 192.06613 0.706 94293422.9
Octahydrocoumarin 154.099 153.0913 0.78 4137864.09
p-Toluenesulfonic acid 172.01872 171.01144 0.757 7971799.709
MFCD00133175 268.24049 267.23322 0.717 4909630.493
L-Phenylalanine 165.07821 164.07093 4.63 222400999.7
Ser-Ser 192.07411 191.06683 7.194 35481321.56
Nicotianamine 303.14341 302.13612 5.333 2392830.358
[Similar to: Docosahexaenoyl Ethanolamide; ?Mass: -180.2601 Da] 191.02233 190.01502 6.03 24367780.45
Versicolorin B 340.05852 399.07236 4.633 1497952.502
"1-(5,6-Dihydro-7H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-yl)ethanone" 305.10491 304.09763 4.962 2878744.03
Hexanoylglycine 173.10454 172.09727 2.562 2923013.247
4-chloro-1H-indazol-3-amine 167.02446 166.01718 3.706 270822738.6
Treosulfan 278.01281 277.00553 4.574 4832982.95
[Similar to: Xanthine; ?Mass: 85.0163 Da] 237.04975 236.04247 3.372 16590229.03
Dexamisole 204.07163 203.06435 0.695 309961871.3
[Similar to: Pantothenic acid; ?Mass: 0.0068 Da] 219.11748 218.1102 5.07 36610302.74
N2-Acetyl-L-aminoadipate 203.07903 202.07175 6.449 3117033.636
Inosinic acid 348.0475 347.04022 7.224 13562672.54
L-Histidine 132.06587 154.06134 6.101 88515765.45
6-Pyruvoyltetrahydropterin 237.0862 236.078915 3.452 2892807.941
Oxaloglutarate 204.02668 203.0194 4.95 27388561.89
2-Aminomuconate 157.03742 313.06777 5.045 5282252.411
[Similar to: D-(-)-Glutamine; ?Mass: 168.0515 Da] 314.120625 313.113345 6.653 48238680.35
2_6-Diaminoheptanedioicacid 190.09483 189.08756 6.727 57593320.12
6_7-Dimethyl-8-(1-D-ribityl)lumazine 326.12303 325.11575 7.044 6811003.783
Gly-Ser 162.06325 161.05597 7.223 6402953.018
UDP-N-acetylglucosamine 607.08242 606.07515 7.374 26418052.64
1F-beta-D-Fructosylsucrose 504.16968 563.18353 7.205 9350002.331
(+)-calycanthidine 360.2307 359.22343 0.789 3084885.163
trans-Petroselinic acid 282.25618 281.2489 0.71 176670287.8
2-(beta-D-Glucosyl)-sn-glycerol 254.10032 253.09305 3.472 26602115.95
"[Similar to: 11(Z),14(Z)-Eicosadienoic acid; ?Mass: -108.2367 Da]" 200.03488 199.02761 4.954 901327.6229
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-2-ene-5,9,12,13,14-pentol" 303.10701 302.09973 6.811 9676783.226
beta-Glycerophosphoricacid 172.013225 194.008685 5.383 125680741.9
S-[(1Z)-N-Hydroxy-7-(methylsulfanyl)heptanimidoyl]-L-cysteine 294.10672 293.09945 7.113 2468973.712
"2,4-Diamino-6-nitrotoluene" 167.06976 166.06143 6.1 1072659.602
(R)-3-(4-Hydroxyphenyl)lactate 182.05727 181.04999 4.347 7400626.718
ser-thr 206.0899 205.08262 6.893 81040580.28
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 334.06696 333.05968 7.397 6003847.422
anticapsin 199.08418 443.16648 6.23 14788707.09
2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile 224.03541 223.02813 0.711 32248656.08
Glu-Gly 204.0742 203.06693 7.508 1281088.899
L-gamma-Glutamyl-L-leucine 260.137385 259.130125 4.034 223943092.8
"N~2~,N~6~-Bis(2,3-dihydroxybenzoyl)-L-lysinamide" 417.15251 416.14523 6.677 479271.3156
L-Cystine 240.02386 239.01659 8.874 160981837.4
2-Hydroxy-3-(4-hydroxyphenyl)propenoate 180.04165 179.03437 0.864 7586940.532
(-)-Borneol 154.13547 307.26457 0.703 2609311.14
EPINEPHRINE 4-SULFATE 263.04668 262.03941 4.298 642397.2202
Butylparaben 194.09389 193.08661 0.842 22137530.71
L-Carnitinamide 160.12048 159.11312 8.724 8293810.87
Dimefox 154.06696 153.05968 5.524 3841128.662
gamma-Glutamyl-gamma-aminobutyraye 232.10581 231.09854 5.338 138157661.2
N-Succinyl-L-glutamate 247.06925 246.06199 7.261 2033065.11
MEIQX 213.10206 212.09478 6.239 4192351.07
1-Methylhistidine 169.08444 168.077165 6.231 38534614.09
(2S_3R)-3-Hydroxybutane-1_2_3-tricarboxylate 206.04237 205.03507 5.911 3585065.959
tolfamide 213.06648 194.04858 6.424 715853.7873
D-Arabitol 152.06776 151.06034 4.884 2783401.735
ser-asp 220.0693 219.06203 7.852 26217547.81
glu-thr 248.100855 247.093605 7.353 13516938.3
N2-(D-1-Carboxyethyl)-L-lysine 218.1266 229.1115633 3.814 31172568.88
3_4-Dihydroxyphenylethyleneglycol 170.05727 169.04992 0.902 4347916.999
"Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate" 240.09992 239.09254 0.744 16773684.2
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 167.10512 166.09784 6.23 9161841.196
glu-ser 234.0851 233.07783 7.761 20331239.88
7-deoxyloganetin 212.10474 211.09731 0.818 6489108.156
"N~4~-Carboxy-1-(beta-D-ribofuranosyl)-1H-imidazole-4,5-diamine" 274.09177 273.08449 6.236 2547625.578
Coniferylalcohol 180.0781 179.0708 0.778 18946788.51
HP1760000 342.12505 341.11771 4.535 441459.8086
Metoxuran 228.06629 227.05902 6.174 2303166.997
ser-gln 233.10102 232.09373 7.168 12736721.34
Glycylglutamine 203.09025 202.08294 7.169 5744937.902
N8ONU3L3PG 225.13637 224.1291 0.9 4858617.05
glycyclamide 296.11979 295.11247 3.899 20310503.94
(-)-Isopiperitenone 150.10407 209.11804 0.834 9757907.728
pirenoxine 308.04243 307.03515 5.238 6283434.038
mebutamate 232.14243 231.13494 3.481 1528700.179
Streptamine 4-phosphate 258.0619 257.05462 6.762 33404468.75
EDDA 176.07903 175.07175 6.984 56602813.97
"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid" 238.12043 237.11322 0.848 9005030.548
(+)-Bornane-2_5-dione 166.09887 165.09138 0.735 5746444.359
2_4_6/3_5-Pentahydroxycyclohexanone 178.04709 177.03982 0.886 45245370.29
"12-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione" 502.18505 501.17777 5.144 559623.1606
Ascorbicacid-2-sulfate 255.9891 254.98182 6.447 1617262.085
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 182.09379 181.08645 0.754 21423509.58
leu-phe 278.1633 277.15597 3.917 96996291.29
[Similar to: 2-(acetylamino)-4-(methylthio)butanoic acid; ?Mass: 0.0632 Da] 191.12484 190.11756 3.174 94691560.05
4-Acetamido-2-amino-6-nitrotoluene 209.07975 208.07247 5.849 53122340.75
N-Acetyl-L-citrulline 217.10601 216.09872 6.935 17500734.82
2-(Acetamidomethylene)succinate 187.04757 186.0403 6.644 8568461.395
"LYSINOALANINE, (S,R)-" 233.13755 232.13027 8.682 5711760.993
Palmitoleicacid 254.22478 253.21751 0.721 21902048.36
MFCD00037215 218.089975 217.082705 7.347 14295326.05
[FAdihydoxy(2:0/2:0)]6_9S-epoxy-11R_15S-dihydoxy-5Z_13E-prostadienoicacid 352.22543 351.21814 0.863 13834616.13
Ala-Tyr(Alanyltyrosine) 252.1111433 251.1038667 4.826 20781525.09
Aniracetam 219.08928 218.082 0.723 966970457.3
[FA(18:4)]6Z_9Z_12Z_15Z-octadecatetraenoicacid 276.20926 275.20198 0.717 7517439.603
"1-(3,4-Dimethoxyphenyl)-3,5-decanediyl diacetate" 394.23627 393.22899 0.895 5355271.512
Isodomedin 392.22058 391.21331 0.831 10346956.32
gamma-L-Glutamylputrescine 217.14238 216.1351 8.589 17438280.6
1_3_5-trimethoxybenzene 168.07792 167.07067 0.826 13217453.62
Carbocysteine 179.02458 178.0173 3.532 251331988.7
D-Ala-D-Ala 160.08415 159.0767 6.698 38050091.19
Hexyl 2-furoate 196.10991 391.21321 0.885 10346956.32
Abieticacid 302.22488 301.2176 0.712 148399916.8
3-Methylcrotonylglycine 157.07311 156.06584 5.069 22219990.67
Xylenesulfonate 186.03442 185.02715 0.739 102087682.9
"[Similar to: 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonamide; ?Mass: -64.0431 Da]" 187.02979 186.02251 2.899 20934889.98
NP-021698 223.08429 222.07699 4.041 107787566.3
"3-(1-cyano-1,2-dihydroisoquinolin-2-yl)-3-oxopropyl propionate" 284.11628 283.10899 0.691 15103675.95
"3,4-dihydroxyglutamic acid" 179.04368 178.0364 4.458 22027955.56
N-alpha-Acetylarginine 216.122 215.11473 6.301 1788584.803
MFCD00020424 312.14783 311.140555 3.241 22206998
leu-gln 259.15347 258.14619 5.974 7775165.93
6-Acetamido-3-aminohexanoate 188.115585 187.108305 5.285 26631870.36
N-(2_3-Dihydroxybenzoyl)-L-serine 241.05868 240.05141 7.072 4567446.538
D-(-)-Fructose 164.72766 179.0555033 5.162 47172543.97
2-Oxooctadecanoicacid 298.25111 279.23327 0.717 36401819.72
Melonal 140.12019 279.23321 0.71 36401819.72
phe-ile 278.16332 277.15603 3.676 18725626.12
Ggamma-L-Glutamyl-L-glutamicacid 276.09616 275.08888 6.685 64539331.41
Leucylasparagine 245.1376467 244.1303533 5.967 22803303.71
Troxipide 294.15842 293.15114 4.251 28205562.79
Ovothiol A 201.05684 200.04957 6.957 25883075.57
glu-asp 262.08038 261.0731 6.722 15620104.79
8_11_14-Eicosatrienoicacid 306.25623 305.24895 0.707 19264633.28
N-(6-Aminohexanoyl)-6-aminohexanoate 244.17871 243.1714 4.072 60778436.3
Val-Met 248.11965 247.11237 4.476 2099440.945
Benzyl2-methyl-3-oxobutanoate 206.09411 205.08672 0.769 9918590.881
H-DL-MET-DL-MET-OH 280.09183 279.08453 4.342 5491295.473
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose" 246.12156 245.11428 7.131 75347951.98
val-phe 264.147695 263.140405 3.976 39744205.82
N-(2-Amino-4-methylpentanoyl)glutamine 259.15349 258.14622 5.847 7534913.177
Oleic acid-d17 299.3628 298.35552 0.712 798201963.2
Dihydrouridine 246.08529 245.07801 6.443 3604120.572
ala-met 220.08781 219.08053 5.155 4374274.207
met-thr 250.09881 249.09153 5.221 8934582.786
Primidolol 333.16934 332.16203 3.484 2984244.065
[FA(18:1)]9Z-Octadecen-12-ynoicacid 278.22483 277.21755 0.718 52036377.4
[FA(18:0)]12R_13S-epoxy-9Z-octadecenoicacid 296.23542 277.21758 0.721 52036377.4
Arachidonic acid 304.24054 303.23327 0.707 310692416.9
Docosahexaenoic Acid 328.2406 327.23332 0.71 473802801.1
Methionylserine 236.08304 235.07576 5.748 3890083.839
5-(tert-butyl)-2-methyl-N-(5-methyl-3-isoxazolyl)-3-furamide 262.13537 261.12809 4.254 43603078.52
gamma-thiomethyl glutamate 193.04036 192.03308 3.773 13144767.87
Glu-Met 278.0939 277.08663 6.913 17275774.55
Pantetheine 278.13027 277.12296 0.921 4240425.391
Methyl alpha-aspartylphenylalaninate 294.12204 293.11476 6.437 6246486.788
Leu-Val 230.16294 229.15565 4.436 83374710.39
Threonylleucine 232.14223 231.13495 5.153 63506663.38
beta-Aspartylaspartic acid 248.06453 247.05726 8.225 13692728.04
6-Hydroxymelatonin 248.11954 247.11227 4.598 34156142.96
threonylphenylalanine 266.1269 265.11962 4.601 40121284.82
N-Acetylcystathionine 264.07829 263.07101 6.962 20904369.36
Desmethyl Lacosamide 236.11607 235.108785 4.535 20652268.54
leu-asp 246.12158 245.114305 6.776 247812288.1
N(6)-[(Indol-3-yl)acetyl]-L-lysine 303.15869 302.15139 4.235 3325442.13
Trp-Phe 351.1588 350.15151 3.703 4054684.46
Gly-DL-Phe 222.10026 221.09298 4.688 12441137.75
Aspartyl-Phenylalanine 280.10621 279.09893 6.456 34389138.91
Margaric acid 270.25623 269.24895 0.716 10837793.85
Gabexate 321.16927 320.16194 4.408 5897365.07
4-Nitrophenyl-3-ketovalidamine 296.10111 295.09383 6.913 28077018.04
Valylvaline 216.14716 215.13988 4.799 10004317.76
met-tyr 312.11481 311.10753 4.432 22711465.73
Marimastat 331.21121 330.20394 4.584 10141476.51
METABOLITES_END
#END