#METABOLOMICS WORKBENCH sbhattacharya_20230629_094904 DATATRACK_ID:4128 STUDY_ID:ST002776 ANALYSIS_ID:AN004519 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 POSITIVE
MS:MS_COMMENTS The samples were run using a Q ExactiveTM mass spectrometer coupled to a heated
MS:MS_COMMENTS electrospray ionization (HESI) source. The spray voltage was set to 3.50 kV,
MS:MS_COMMENTS capillary temperature to 350°C, sheath gas to 55, aux gas to 14, sweep gas to
MS:MS_COMMENTS 4, and S-Lens RF Level to 30.0. The mass range was set to 67 – 1000 m/z,
MS:MS_COMMENTS resolution 140,000 for full scan and 35,000 for ddMS2. AGC target was set to 1e6
MS:MS_COMMENTS for full scan and 2e5 for ddMS2. The max injection time (IT) was 100 seconds for
MS:MS_COMMENTS full scan mode and 50 seconds for ddMS2. The number of microscans was 2, and
MS:MS_COMMENTS normalized collision energy (NCE) was set to 20, 35, and 50. Samples were run in
MS:MS_COMMENTS both positive and negative ion mode separately. The parameters for negative mode
MS:MS_COMMENTS were the same except the spray voltage, which was set to 2.50 kV and capillary
MS:MS_COMMENTS temperature to 380°C. Metabolites were identified from their Thermo.RAW scans
MS:MS_COMMENTS using Compound DiscovererTM 3.3 software. Extraction blanks were used to
MS:MS_COMMENTS determine and correct for reagent effects, allow for the creation of exclusions
MS:MS_COMMENTS lists, mark background components, and filters the background components from
MS:MS_COMMENTS the results table in Compound DiscovererTM 3.3. Pooled QCs were used for initial
MS:MS_COMMENTS compound normalization and identification. All non-identified compounds were
MS:MS_COMMENTS removed.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak Area
MS_METABOLITE_DATA_START
Samples Right_Tectum_1_POS Right_Tectum_2_POS Right_Tectum_3_POS Right_Tectum_4_POS Right_Tectum_5_POS Right_Tectum_6_POS Left_Tectum_1_POS Left_Tectum_2_POS Left_Tectum_3_POS Left_Tectum_4_POS Left_Tectum_5_POS Left_Tectum_6_POS
Factors Sex:Female | Treatment:Uninjured Sex:Female | Treatment:Uninjured Sex:Female | Treatment:Uninjured Sex:Male | Treatment:Uninjured Sex:Male | Treatment:Uninjured Sex:Male | Treatment:Uninjured Sex:Female | Treatment:Injured Sex:Female | Treatment:Injured Sex:Female | Treatment:Injured Sex:Male | Treatment:Injured Sex:Male | Treatment:Injured Sex:Male | Treatment:Injured
D-Ala-D-Ala 3974834.423 5192346.438 4712200.787 4742963.211 8284010.005 3786011.047 6913707.292 6647700.905 7705001.459 6617239.029 7254971.413 7842157.805
His-Ser 2134295.055 3226078.779 2188780.451 2072400.651 3066077.444 1996533.786 4644661.867 6608168.42 6481850.086 7297653.875 4183900.136 5046495.006
Arg-Trp 10979918.07 8680276.241 7563419.292 7403605.715 13666846.9 9217798.285 18342266.38 29584740.2 32296744.26 24007821.22 26808981.61 18016842.24
Ala-Pro(Alanyl-Proline) 1254062.843 1372379.232 1243865.153 1278535.025 1515110.993 1258593.19 1772472.638 1988899.741 2493573.146 1745592.284 2239613.528 2392298.611
N2-(D-1-Carboxyethyl)-L-lysine 4007773.747 4087107.836 3426919.971 4307603.455 9552689.56 2475505.461 3494557.785 3437329.81 3337034.415 3162649.662 4565848.476 4817685.67
ile-his 6177108.953 4178649.797 3470732.732 3299050.457 14405792.87 2535706.944 8232321.413 8670816.541 9368234.642 7460387.037 5868570.523 6745003.01
2-Hydroxy-N-(2-hydroxyethyl)propionamide 4141047.189 4702994.665 3756201.373 4510600.114 5464609.693 3733966.961 5963217.368 6796071.303 7043849.6 6578007.024 6932104.316 7243390.891
1-Aminocyclopropane-1-carboxylate 30141056.02 35579955.24 29992575.19 39339894.59 38354636.29 36040708.52 30482129.72 28812976.73 32965028.64 36395342.68 33346420.72 38351406.47
1-Methyladenine 24224445.22 34331701.5 32479544.93 34545944 25745108.24 24487201.86 15089799.93 18458206.67 18356303.37 19310214.47 17909487.78 18683957.18
Gynocardin 1104149.781 1232830.532 1617505.155 1309666.594 631978.8632 957557.0489 311865.524 424741.0259 302805.1541 207690.4702 93765.74121 97822.64648
N2-Acetyl-L-aminoadipate 5017870.706 5772807.113 5061298.534 5224614.023 4871895.639 5979652.154 6645026.147 6776678.906 6350141.466 7511539.016 6115319.614 7838363.953
UDP-N-acetylglucosamine 2274960.569 2770433.674 2544455.384 2478181.064 2174608.187 2717132.408 3291949.539 3307354.689 2995019.181 3521733.925 2852191.048 3909118.36
Phosphonomycin 3369010.551 4048799.502 4299622.543 4166684.227 4170808.719 2769552.401 2754385.802 2103865.286 2528129.163 2582478.75 1938192.359 2878190.025
Valyl-4-hydroxyproline 236935.1348 457090.6641 212777.0813 252538.3425 327550.6162 173806.9655 595478.5964 483369.8931 659284.2493 596870.4079 468113.7327 756464.2862
"4-cyclopropyl-6-methoxy-1,3,5-triazin-2-amine" 1762504.809 2347498.901 2315595.915 3304732.781 3604768.534 2361207.782 1339182.007 1256485.615 1167960.893 1332146.947 1775819.38 2652448.824
2-Methylcholine 15326163.8 16305654.8 15773939.39 11146887.65 9889595.992 15156122.72 3115540.972 5519868.566 6167065.749 8623444.612 2654826.473 5880919.095
Guanine 737227720.5 698292560.3 842224362.7 744542616.8 546135226.5 714279585.6 488748874.2 535716889.5 526899587.3 486246135.6 384374345.7 368223381.5
Levetiracetam 2048834.258 2489246.246 2275934.174 6707917.816 2792408.474 9047896.537 789223.7723 907556.2305 1253785.18 1327351.53 1655542.148 1738981.792
Secogalioside 2446475.469 2819952.154 3025366.335 3067401.516 2242833.505 2633413.26 1503505.476 1626576.101 1772190.744 706816.63 1138882.816 907727.6548
L-(+)-Citrulline 487637797 624922883.1 649589635.2 590370108.2 596295614.5 416543090.1 399491783.7 328389867.2 386300162 417751336.3 322160259.2 462736326.2
L(-)-Pipecolinic acid 78531783.83 80229140.03 72492359.94 64152779.71 79574843.13 64636940.99 101268981.3 105103067.7 94420762.89 100680416.6 83491568.9 79164247.99
Coformycin 15519481.78 14655020.99 9970277.903 8050893.099 9387698.515 10487078.62 16451798.95 21751096.58 17046880.78 19961001.1 17881999.5 18650664.19
2-(3-Carboxy-3-aminopropyl)-L-histidine 3034072.19 4944390.549 2969411.906 2803162.526 3669748.052 3121669.417 4132993.707 6034628.36 11410883.48 5405615.509 6665321.589 6886478.677
Xanthosine 6207078.564 6974212.667 6671471.002 7240840.01 8059924.932 6606016.174 7001314.656 9655136.636 7205002.559 10929071.59 13393543.17 14818522.55
D-O-Phosphoserine 20683058.65 23148429.61 23522013.56 25333503.81 24980595.33 22559788.42 26379088.83 24988989.2 26687486.43 29602913.01 26805978.09 27484809.01
Salsolinol 22937255.25 28572823.9 18694000.61 17125335.71 35703558.08 19995107.78 34734170.54 33847134.97 42827325.98 36261529.1 47057819.15 41812972.9
L-serine phosphoethanolamine 124243127.5 139042789.6 140358084.4 145283614.8 146285989 129331062.6 153772853.3 147667973.5 150087944.4 167432502.1 153811762.1 160731488.7
Hypoxanthine 2956993888 3578748552 3320864270 3429289609 3354272093 3641150160 3705867837 4127899496 3676125704 4301085945 3923275529 4717266990
Inosine 376927667.5 448969466.8 412565686.9 424041019.5 414687216.6 446946199.3 465342208.2 504898633.8 449192041.6 507604965.2 474760260.2 558242535.8
N-Amidino-L-glutamate 930234.645 1019452.04 838433.665 1044059.689 1680098.201 732172.5792 1279567.717 2183046.213 1610760.519 1812829.125 2007909.838 1548042.799
Histidylglycine 5062051.538 5122682.153 4403009.223 3711935.457 6531693.31 2796248.644 7817726.53 7806375.363 9043752.332 13280197.02 6258927.333 6355673.559
Aceclidine 24761950.78 31550103.34 17701728.73 30784291.46 38052223.93 47525448.1 15699453.46 16969848.51 16778016.04 20303652.16 16269578.72 11712583.14
8-Amino-7-oxononanoate 6819062.346 8684416.185 4481374.608 8364913.065 9321722.15 12174422.37 4618855.722 4619372.636 4433979.087 4182276.828 4621248.338 3296587.897
Nicotianamine 2036565.094 2744438.008 2778943.399 2685483.794 2170618.307 1695856.961 1967721.879 2431958.992 2768658.789 1864274.392 1784101.427 1790319.523
Eglumetad 1801289.87 2147748.135 2054941.812 2189626.843 1727716.575 2198393.211 2446181.98 2369411.337 2230084.829 2758294.985 2304047.997 2917692.616
N5-(L-1-Carboxyethyl)-L-ornithine 1217779.967 2032919.762 1245435.258 1659681.026 2159286.849 979863.2996 1871366.247 2086283.074 1872940.002 1767078.762 2574832.116 1943671.827
4-Hydroxy-2-butynal 904199.9777 838026.3353 543440.179 716927.303 873485.7548 487390.1286 1060220.038 1190636.185 1065188.655 928644.9414 1035224.237 1162409.291
Carnosine 3394385.993 3239218.537 2271764.225 1437306.282 7321717.08 2082975.141 7570251.435 8857331.221 9973797.062 7479205.915 6302727.523 4972234.671
Gabexate 1611408.677 2034383.38 2278730.753 2816573.231 2205545.911 1299701.411 427942.8419 1053024.164 1401517.524 1208263.117 914483.7314 1181694.002
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 19390593.85 21408396.98 26105192.99 37742227.77 37312480.94 25605002.48 14888279.65 15872548.87 16861088.71 20995632.13 21737930.23 12584847.67
5-L-Glutamyl-taurine 14019970.46 20064671.02 15813781.14 16952859.73 13579087.94 12628624.99 11276990.44 11224950.92 12209688.85 12144771.33 10765645.99 11805574.5
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one" 7894128.489 8280029.647 6033598.663 10422239.54 12040312.95 8014541.829 4904832.234 3446628.149 5459787.121 5106853.065 7304058.637 6598852.425
Saccharopine 1532600.501 2413982.303 3810562.365 2446432.21 2248844.313 1880967.285 766580.6729 1174451.356 2310848.64 1019987.092 922242.7312 1388990.769
L-Glutamic acid 593452719.9 705887764.6 608256698 785934516.3 733002216.9 718457159 563178542.5 497130073 579825261.8 680116098.2 597155517.6 668988596.7
1-Pyrroline-4-hydroxy-2-carboxylate 3679341.579 4780458.214 4089744.617 3975065.846 3856916.741 7711315.806 5028838.565 4811767.829 3351058.57 7540088.536 4392282.143 7874470.622
2_6-Diaminoheptanedioicacid 35730236.63 29762855 30339903.24 26042474.24 25392044.23 20246467.54 40487451.09 33683770.51 40623736 36147302.47 20986510.4 27712541.65
Crotonic acid 1261894643 1306721793 1426214040 1482932201 1478150659 1387675621 1079078221 1103645178 1067798062 1276370772 1248424868 1339426730
Xanthine 6707446.605 11446004.57 7554824.651 10328031.4 14735865.88 11076272.66 9720745.396 16032693.22 12277347.13 21372228.9 31608139.7 40467267.95
"4-phenyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one" 2146158.563 1956792.464 1893621.69 1490464.514 1346503.495 2027897.508 2462802.86 2846466.127 2248093.151 2829104.444 2163008.952 2087079.448
"N(6),N(6)-Dimethyladenine" 2143345.246 3553036.086 3124251.146 3022963.168 3052061.228 1496520.439 1702573.346 1985971.989 1858564.981 1493503.371 1210028.548 1343752.177
L-Lysine 234331971.1 227332022.6 202198639.4 173148839.5 202265683.7 177200947.8 282734036.2 289241955.1 265459333.2 269361594.7 217860552.8 210425747.9
Betaine 21948175756 23522412233 21237933953 22795767074 20338893144 21528287378 26053988238 24621556771 24118202694 29507908294 22184475931 25032022731
lys-leu 3112501.462 1796705.506 1828712.629 1488926.24 16374150.57 1353543.853 5238479.686 3821646.415 4018841.233 2481480.431 4403396.178 2842498.162
ethyl 4-amino-2-[(3-nitro-2-pyridyl)thio]pyrimidine-5-carboxylate 70305900.87 58148938.44 57328937.2 47611814.02 41953440.44 65182149.71 73434982.12 78877912.46 72834403.58 85948846.28 69054454.3 65743476.84
Imetit 5790440.242 7391036.96 8060227.546 8617228.799 7937569.295 8270258.752 4546828.302 5434556.354 4432537.04 4907428.278 6250364.819 5408911.787
Teneligliptin 783044.3997 1550523.604 1228463.08 1874172.308 600827.1007 1696402.594 210702.2573 493338.5151 172311.6563 169270.0711 672363.5024 1273172.071
Asparagine 9791458.453 11860090.28 9042130.042 11336444.22 11956656.4 9809346.572 9941623.12 13757506.96 14936733.23 13632667.92 12596313.99 17361428.78
eugenol sulfate 1528011.683 1531496.476 1543387.462 1278014.977 857651.8588 2703974.312 2141654.592 2809351.766 2300235.627 3102898.124 2361554.218 2160108.847
[Similar to: N-Acetylneuraminic acid; ?Mass: -22.1724 Da] 66943.57003 145798.5561 111531.1419 95808.54075 98760.40782 70459.55006 193209.2313 162493.3803 214615.6173 155653.4379 146076.1936 85039.20131
"3-Hydroxy-2,4,5-pyridinetrimethanol" 6351719.35 7197942.602 6137421.519 7111943.505 6254136.296 4560046.973 4998602.557 5812902.615 4507296.661 4898471.285 5241808.709 4504271.148
N-Acetyl-beta-D-glucosaminylamine 2620107.13 3690829.358 1691368.688 2079514.813 4365710.066 1749557.367 3452579.952 4197496.339 3735509.245 3851278.89 5027582.484 5499183.705
Epinephrine(OrL-Adrenaline) 3117977548 3694741836 3433338503 4397691693 5168324892 5343799542 2718825687 3095899765 2707455875 3627045141 5123837413 3123148054
S-Adenosylmethionine 25764637.48 34585107.16 37000363.28 41092079.85 43899915.34 30454861.47 36888244.77 40636043.01 48256219.99 49641928.04 44169883.04 58626149.24
"2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose" 2104235.964 1895793.445 2348217.258 2169576.692 2247114.702 1527832.409 2051884.901 1388329.738 1685081.542 1558961.677 1521535.02 1656649
"5,7-dihydroxy-2-phenyl-4H-chromen-4-one" 12225045.86 13346956.41 12956662.5 12659108.51 12208018.74 13612072.78 13267035.39 14176682.82 13446181.22 15241371.66 13224030.69 13645163.76
Guanidinosuccinic acid 3793050.586 3253622.602 2747627.685 1684953.103 1781643.283 3180218.26 4251295.843 5383095.37 3907039.492 3839072.157 3403973.185 3301779.041
Lys-phe 2363576.493 1705740.57 1293010.104 1231637.689 5643146.66 1164937.933 3651708.913 4271380.479 6303129.369 2864039.739 4728407.641 2687464.112
2-Phenylethanol 61244748 44024816.84 49404853.1 50447156.97 32899145.76 34126799.95 12993426.28 4118229.207 44614384.48 20145282.2 11767924.78 31102366.32
allylcysteine 30697180.02 30002862.93 24388164.05 26482912.58 22824641.06 26575049.1 21951676.19 25841518.15 18192793.99 16962379.88 25191231.96 24060130.32
(R)-3-hydroxybutyrylcarnitine 51565089.98 70981537.76 76336874.61 123624950.4 70476382.18 50108488.6 43909792.25 48680042.36 50488859.62 63857996.94 42177195.52 39145154.11
"2-Amino-9,10-epoxy-8-oxodecanoic acid" 51565089.98 70981537.76 76336874.61 123624950.4 70476382.18 50108488.6 43909792.25 48680042.36 50488859.62 63857996.94 42177195.52 39145154.11
[FAoxo_amino(6:0)]3-oxo-5S-amino-hexanoicacid 13343197.73 16697534.64 16992478.53 23462569.15 23176107.13 20292322.33 17071131.35 14265923.53 17793809.9 24166862.69 20377330.31 20261081.41
Urocanic acid 22412840.85 23643321.67 19718664.11 24998243.68 26092743.7 26803779.7 90005268.19 46752940.37 49229416.67 31988959.09 28994862.82 25028201.36
Tolycaine 70585849.52 73962501.44 57785883.7 66796074.87 154831622.1 58350545.73 95579960.76 133000704.4 130887627.4 122900568.8 103528472.2 110048806.7
Neopterin 36628761.5 44899555.74 55856350.16 72188497.74 55202081.63 57318653.81 11137409.43 24991879.02 37855960.97 44770741.5 31032998.15 42419351.3
3-Hydroxycyclohexanone 21610550.09 13354966.93 12561324.45 13048355.47 10194475.59 13172132.2 8340959.086 7572059.405 16284731.42 7130480.818 5670709.077 11335401.51
Gabapentin 13227208.66 16369897.94 15747553.29 12759838.94 10370224.91 17011363.14 10621582.22 11168676.37 13065962.97 8022039.924 9075116.273 13840064.46
7-Methylguanosine 7537734.642 7668811.119 10394252.73 9645473.725 8360335.413 7863625.436 6088067.723 8083197.955 8253597.539 7051857.834 6581580.917 7408132.551
"[Similar to: 2-[(4-chlorophenyl)sulfonyl]-N,N-dimethylacetamide; ?Mass: 38.1713 Da]" 33947554.66 30341973.23 42006905.73 55449895.89 54929187.63 35128639.49 57800695.79 46390803.97 73602624.72 74206507.79 40715039.22 55961509.88
Acetylcholine 236841767.3 333815766.4 275369706.9 312535503.7 236519387.1 257064603.8 205993940.3 282523536.1 261638763.5 239604008.6 198928781.1 227729325.3
thr-arg 6248454.52 3070998.251 1715228.523 1443098.219 9711215.625 1965733.562 8291411.491 8849433.007 8097258.43 6286920.732 8798169.786 3927772.651
L-Tyrosine methyl ester 3206298.018 5579001.061 3851128.095 1192562.408 12991183.6 1951567.331 9251657.908 11551539.5 4252180.356 12009816.13 7620085.647 10204794.71
"2',4',11-trioxaspiro[tricyclo[4.4.1.0Âa,â¶]undecane-2,3'-tricyclo[7.3.1.0âµ,ÂaÂl]tridecane]-1'(12'),3,5',7',8,9'(13'),10'-heptaene-5,7,10-triol" 2047396.528 2882601.809 2621725.645 2415719.365 1764388.878 1926699.773 2062301.09 2518179.228 2490829.397 2055684.958 2058101.071 2208441.05
mebutamate 8635133.73 7603991.711 12402823.32 11594129.92 22481879.75 6043938.666 18668982.73 16943132.71 20971670.52 15088521.63 16917423.47 13278660.67
N-Ribosylnicotinamide 9821040.179 9013689.191 4279899.541 5110717.225 5709480.755 4979584.78 4616012.24 3991605.2 3421172.623 4372227.932 3981237.866 5775631.306
gln-asn 3606981.623 2510353.227 1904694.735 2265797.232 8993288.933 1957200.568 4805105.408 4727500.855 4471662.129 4299768.763 5811122.896 2601891.1
PEG-4 208134129.7 215608349 181485866.2 160041717.9 186323788 179628250.3 290376838.7 249059551.1 262318950.5 489053992.8 149332928.4 329707595.2
Medroxalol 65531118.2 101732631.6 60483728.99 43522582.41 102558195.5 85390731.8 19598496.73 71669816.79 21309947.84 31667348.1 80210393.18 46618373.96
"LYSINOALANINE, (S,R)-" 1220248.83 1671132.819 734494.2303 1085917.316 4339219.606 1031790.343 2528654.904 2368788.774 2689344.38 2311983.202 3076745.268 2632594.711
3-Hydroxy-2-methyl-4-pyrone 3097954.902 1949754.475 1946897.221 1327297.923 935443.7222 2366618.417 3832508.792 3565338.503 3918658.544 1688834.194 2397113.001 2752443.977
NP-005146 96454550.67 67612114.51 19549267.47 25535583.9 26118426.4 18915687.58 21933435.49 14731691.19 11665438.93 16840894.42 18158047.03 22492003
Creatine 7581426559 8170919499 8091388699 7965023110 7440823840 8744751670 7983554004 8937662490 8274481932 9721143488 8323353499 8940304493
met-enkephalin 2002313.372 1877992.602 1989862.188 1336204.856 1243935.852 2184000.626 2211140.813 2411298.667 2514675.305 3682502.553 1628761.589 2152886.528
ser-arg 11043009.34 9913490.109 6074577.632 7071707.232 25856157.65 7953530.989 16365450.56 16689715.14 17132771.37 17909710.39 17396289.66 14091610.24
Pyridoxamine 5-phosphate 6038627.513 5366484.582 4358822.008 5003508.918 4387155.147 4435112.503 6942498.733 6901715.943 4671923.927 6814011.63 5744761.216 4979615.575
diflumidone 83272.86355 103228.7409 126361.5582 53490.27276 38179.40047 97166.99094 100784.6823 157276.8398 134650.5504 91546.94013 118973.1952 138397.827
THTA 16787624.72 13619004.46 12885580.91 12715565.51 24913393.55 10843065.11 19932416.49 21715552.29 24967361.81 12132518.87 30953156.01 22977360.02
Bethanidine 11921040.71 30905812.23 96067383.46 10354457.07 55843164.44 10291357.08 11308675.89 9810390.025 7632629.748 10619551.81 7303043.169 11344930.54
L-Histidine 7788676138 8855509452 9299830905 9482521894 8373860980 8187730202 6918616503 7455680196 8234724335 8620595153 7834434737 8257608203
Pantetheine 15071308.17 17029795.07 8668297.51 10778728.36 15291611.32 8587793.315 6957862.48 9148489.734 4804314.507 10603439.61 12697172.14 3273609.242
L(-)-Carnitine 6922801132 8573662710 8805241676 9245579828 8193251868 6997872999 6348545750 7118299466 7263207962 7472074292 7040550090 7684019807
EQH 2298102.016 2059866.829 1633258.278 2236425.809 2647398.008 1115964.705 2203013.942 2538000.042 3068357.919 2582481.932 2230726.092 3377573.513
1-Nitrosopiperidine 6934109.161 6206678.641 5826696.195 4723154.821 4145986.608 7190722.919 7561267.742 7761871.761 6756666.704 8909184.681 5793362.989 6738657.246
Metanephrine 4628770.04 5451802.653 8621382.918 9422468.995 6112690.401 7060344.135 3034403.7 4455092.029 5183825.785 6637084.728 4659120.547 5810764.351
D-Phenylalanine 74499716.08 18610042.49 65890750.62 90449174.89 83469314.53 50596016.07 62041770.23 36522612.58 32723746.36 143013268.7 36969958.24 18150781.1
D-(+)-Pyroglutamic Acid 73589877.08 83965915.1 82339303.5 70105006.72 64879429.33 70401268.58 87543839.3 100339274.9 81122440.13 81006401.68 75135883.69 77724589.79
"6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one" 150181950.3 116278087.6 89105241.08 74289746.34 62629589.42 97817490.61 193429955.3 134280352.3 127404737 131623345.5 90509279 132469512.2
1_2_4-Trimethylbenzene 17204384.07 12181334.62 14079423.1 15058501.84 11290137.12 10895917.8 3955792.352 1603200.855 17497931.6 8492758.367 6225056.764 9300221.528
L-gamma-Glutamyl-L-leucine 732082.9343 808181.3869 882177.2328 941151.1883 1148591.336 507598.8356 566129.8043 572890.4468 654508.6515 591690.6234 858286.8998 514642.9296
Ser-Ser 12407443.9 7415037.995 6261113.826 6890809.002 16218721.34 7479158.211 16848812.41 16280359.52 14278063.43 14704947.01 15421400.87 6713329.214
(R)-3-Amino-2-methylpropanoate 15656002 13274602.95 12048500.8 15054543.2 13600914.71 25541297.31 14847313.63 12425872.67 9048187.762 19191328.24 17081208.44 13945330.38
Piperidine 23639236.15 30648057.2 22774739.45 32080993.35 20627810.14 12071230.49 13189426.55 17757242.25 19091968.67 14966431.18 16302026.62 18225094.23
2_2'-Iminodipropanoate 5492022.302 7572393.135 7755302.622 7356175.978 5868045.878 8334017.981 7425946.559 5272957.527 8549536.259 6524236.292 5177360.119 7593636.097
Methylglyoxal 1944577.187 2615284.049 2664418.665 3189439.741 3412504.202 3737546.998 3281016.44 3157963.062 3328978.455 3737298.698 3541599.764 4675890.167
Bluensidine 5950078.967 5895300.313 6979725.609 6394359.1 7379014.203 7056171.777 5053010.18 4704154.861 5072949.157 7267277.472 5431762.586 6548532.237
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 41475.52969 76113.94095 91672.30826 110901.0164 89640.3729 60819.57327 48559.28925 44482.30435 52256.17835 44569.58179 82285.9335 54599.54728
trans-3-Indoleacrylic acid 378181466.3 459632295.8 375717490.9 460924671.6 482796725.8 311043242.2 278790843 345389187.4 339314242.1 350522348.8 385576095 382772367.1
Oseltamivir 1392746.726 1647048.395 1613334.833 1628687.399 1573192.819 1795392.492 1555904.424 1752871.612 1751231.39 1848895.222 1696417.044 1885138.604
Hypotaurine 4026049.874 4218911.534 4980047.901 5121750.824 5305066.056 4346936.196 4200513.811 3491399.266 4236049.748 3796498.483 4254375.666 4774808.571
2-Methyl-6-oxohepta-2_4-dienal 20653587.57 13553799.22 12561396.74 14622695.76 10209733.13 12256634.82 8670048.583 8701919.995 18328701.71 5352097.351 7368351.098 11704150.03
NPYR 55763495.08 67306408.48 62809953.22 54408635.8 45226646.84 58556672.55 61992995.57 65100388.72 71784478.19 66977069.37 57250891.57 64572774.57
2-methylbutyrylcarnitine 85560935.61 125656511.4 88878986.68 70144119.9 52248639.98 60406805.65 59885176.39 91109352.2 57266422.7 46926625.67 37306135.07 52892382.31
PLK 39280055.07 44445746.44 46379177.93 51955740.59 44787622.79 37709737.89 36211581.17 36934780 42471363.07 42323493.38 35146804.32 42551521.74
chavicol 10512905.06 10947021.27 10643999.36 9790244.153 8355510.044 11803177.29 13027296.27 12202330.69 11146038.31 10940859.38 11384342.69 17875540.28
[FA(18:2)]9Z_11E-octadecadienoicacid 740876.7612 839241.5543 273160.4648 1880581.28 408055.7092 967885.5941 3206189.911 705153.7837 4360005.676 3413353.524 832200.3548 724183.3063
NLK 21960795.45 25136863.79 29361817.72 22606733.67 39230579.69 23363335.87 30112051.25 25800950.95 60225131.08 33396947.32 48700992.22 28411827.45
"Uracil - C13,N15" 52996041.39 59752321.92 48577738.78 41859907.96 29496975 60409849.24 58425087.17 46152118.65 60153079.8 105825158.4 61045428.43 63067533.23
4-Dimethylaminoantipyrine 4077781.473 3679468.743 2850073.849 2579220.606 10361676.79 3287903.512 6403083.821 6436572.243 6898603.908 6229960.524 5885489.97 4652944.385
Pyridoxamine 12621311.44 12052400.56 11907909.46 11414840.45 10697973.24 14624155.22 13466142.12 12943652.34 12895819.38 15151159.93 11418561.58 15758314.93
Aspartyl-L-proline 7528221.6 8664857.672 8956529.336 12335202.73 11841959.09 10483389.98 6204631.45 5202458.099 7657236.321 8218144.956 8417107.85 11459077.68
Threonylglutamine 7528221.6 8664857.672 8956529.336 12335202.73 11841959.09 10483389.98 6204631.45 5202458.099 7657236.321 8218144.956 8417107.85 11459077.68
Elaeokanine C 24330506.72 35507527.85 24237737.28 25824969.99 25877506.92 24836007.72 25989595.6 31712377.03 48516827.07 31322355.85 31155375.32 28861806.87
7-Methylguanine 4636253.627 3501585.573 6233735.058 5195653.114 4426538.217 4840833.009 3583558.316 4634410.075 4276290.312 3867329.972 3930827.586 3914899.868
DL-Arginine-6C13 6345568896 6038868056 5566967206 4560713778 4481904039 5251484019 7486932574 6682718789 6538545131 8121856339 4745964032 5433773501
Taurine 217195198.2 251330062.2 284125146.3 266020751.5 268905784.8 204390056 243760725.4 244220054.4 263927674.9 242536269.1 234205180 245764864.8
1-Methylguanine 21728353.54 26250556.33 21734177.75 16155229.66 22620342.4 19990221.02 7952977.461 21565381.16 15112965.45 16305973.34 19252147.38 18431455.73
3-Methylhistamine 958920108.7 917859543.4 988555793.4 839727223.1 824044410.1 746415556.3 1417830122 872727263.2 1105334001 1351796951 711780679.9 1184955096
Pro-Hyp 162316.7023 160264.4402 106482.1647 550678.469 753061.7003 629841.4949 170920.9886 49268.01214 165579.3362 76119.11667 128647.4935 393583.3677
beta-Glycerophosphoricacid 111309873.6 106365283 26345264.08 62740383.76 106936796.5 50652963.13 53848048.41 18008312.23 13272837.41 36412340.44 71261671.45 62328499.73
S-Formylglutathione 7543387.4 4903124.272 7362530.944 4969869.001 2524752.234 6372856.939 9128597.911 8970446.535 7262282.258 7439597.387 5791197.98 6432892.933
Imagabalin 4633949.341 5754795.431 6917524.233 9509216.948 7785014.044 8557063.196 7538402.904 5310953.234 7249091.674 8936552.776 8574118.065 10740744.97
Carnosine(beta-alanyl-L-histidine) 3564690.755 4081657.492 4147055.452 5849891.08 6406457.624 2836758.303 3226043.398 2853739.867 3806306.157 3476883.771 4144684.694 2741560.96
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 2534354.643 24679979.32 729150.0978 13380691.99 16799179.82 15882510.61 17439016.25 32790206.65 20902592.07 22781802.19 16006182.6 26684922.28
AJ6475000 24891249.87 30754085.25 42847956.72 45227473.01 53785252.21 27128626 22090294.75 23901571.44 28921113.43 30902741.38 38754596.34 23096996.91
arg-leu 1483074.463 1346016.283 1054120.786 1306592.589 8062401.629 1046294.056 2901897.167 3639510.774 4891503.412 2338683.18 3236741.89 2471806.554
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 2821698.898 1655301.813 1161252.464 1328278.366 6189466.852 1179418.677 3493337.526 3474797.967 3617055.697 2959381.489 4659990.951 2057507.175
Allopurinol 6968099368 6891919220 7214781574 7082737365 6733782638 7095744601 5714791154 6836348344 6291967202 7327537686 6647404003 6615822089
beta-Alanyl-L-arginine 18534371.8 13674367.78 9153174.251 7023080.427 56127637.47 8947165.745 29157930.62 26713035.19 34452734.07 24558405.32 32602666.11 14436281.18
4-Methyl-5-thiazoleethanol 61127155.6 60563001.63 63257152.5 82884687.77 91010433.33 66835663.97 41973011.86 52317405.14 48564064.24 69572437.88 72326538.24 66910000.44
N-Undecanoylglycine 80278168.35 114133398.9 70603174.64 68895928.19 72411936.59 74198748.94 84201754.05 92641789.42 144926873.7 93403565.68 89341249.47 81923570.53
Methyl-3-aminobenzoate 7135259.248 7183592.368 6280571.495 7239042.593 9109489.947 7691315.555 5734702.942 6858776.15 5344833.056 6101079.017 6537475.977 16845547.65
Bemegride 5707017.817 5771163.256 3799321.43 5322114.046 7345845.955 9355111.558 4008740.608 4249374.904 5080668.6 6338426.667 4547812.212 4147501.609
1-Oleoylglycerophosphocholine 7143021.979 3027086.26 61261798.83 112617875.9 3632323.588 7479914.747 120203802.2 17716885.5 207273112.3 156496568.6 13289784.87 9617725.831
Cytidine 5'-monophosphate (hydrate) 2935383.747 3617739.629 3659905.244 4404414.513 3607533.943 3242844.403 3746996.887 3922574.642 4038041.137 4514429.338 3440720.989 4360875.948
2-amino-3-({[1-(dimethylamino)-1H-pyrrol-2-yl]methylidene}amino)but-2-enedinitrile 372920921.2 432897020.4 410439212.9 318147279.2 382708515.6 156005404.9 241579569.7 414934704.7 266502194.7 307085396.3 363446734.6 300454811.7
[Similar to: 3-Methylhistamine; ?Mass: 46.0035 Da] 5490282941 5209185140 5529367751 4673919997 4518401834 4165267794 7956214110 4935671740 6191660019 7431063390 3965417140 6456101469
"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine" 480146146.8 168043.488 347755316.1 277470198 299062902.5 172747.7297 541428992.2 561173540.6 423645057.8 587045643.4 433386367.5 441559782.9
DD9275000 170888410.2 238733068.8 187524500.4 155986746 182187768.3 205866168 198341972.8 160148940.4 269217218.8 376096292.2 119112934.2 208697380.8
Phenylalanylproline 988535.5224 1307949.704 820531.7336 1542959.089 2558829.083 1331579.026 1722833.27 1299412.118 3289158.866 1958441.914 1614713.496 1793708.02
Oxibendazole 146719345.5 176339922.7 105907446.9 84146053.65 137274515.9 153061593.2 96783558.69 116313384.5 99319083.51 73951208.54 117038962.2 129266968.4
"5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one" 10063895.99 16217029.44 12179699.62 8677073.506 11253308.07 12618487.62 15290905.2 10519488.01 13515942.74 12908956.37 10498312.47 25120906.9
Nicotinamide 1-oxide 22938659 24476352.72 24491678.33 25011325.57 22907112.51 23965980.73 19751675.95 23736852.39 21415296.77 24906912.34 22492566.12 23338134.85
Maraniol 39717977.24 37958574.56 55479297.43 53303712.17 52285586.31 66690355.82 36918017.94 51021292.48 136052168 73264614.67 62404690.92 116139531.6
"N-{[(2R,4S,5R)-5-Ethyl-1-azabicyclo[2.2.2]oct-2-yl]methyl}-2-furamide" 23837206.12 23763429.06 27016254.87 25454990.67 26485982.17 23650421.04 24675259.49 20249661.75 24295437.84 20380751.44 22693225.76 26543622.13
2-Docosahexaenoyl glycerol 478593.2263 529004.424 1405019.249 546121.8127 642216.704 634024.0367 3805813.93 456405.3898 6316896.762 3930696.503 707608.0513 455966.1627
asn-pro 328352.9112 2421880.924 1199728.273 1755832.319 845146.384 1229881.617 674324.8553 2272381.403 2374446.81 2046762.265 3125953.25 2209723.068
Glutarylcarnitine 11751236.27 12381276.36 8008986.121 9620591.295 6127194.041 4549064.096 10528985.89 11743398.24 7575568.906 6186278.91 5059088.139 6195026.759
DL-Arginine 672738831.2 680943169.4 594379201.1 677999846.8 692435102.9 553093712.7 546679515.3 610118550.7 571112248 677357557.5 591821886.1 572100464.3
Cytosine 25428644.03 35502982.74 39933773.23 41462678.28 46370368.09 37996887.39 35343202.49 39896610.69 37593406.07 38419510.32 44775080.78 56226206.02
3-Guanidinopropanoate 260295493.5 285474956.3 139490052.4 147479835.9 147997487.4 100309318.4 111969105.1 129263129.5 127235591.7 128433903.8 143954449.3 124632174
5-Phosphonooxy-L-lysine 134027694.4 177625150.3 176476597.6 180891663.3 192493078 167049907.6 158050709.4 183878002.7 187870702.4 197816193.4 195458737.9 214924691.6
2-Amino-4-methylpyrimidine 382956498.4 434461249.2 461625415.3 491581772.5 450884933.2 454270152.3 349860641.1 388668665.5 439048269.9 481136099.3 433358640.4 465128970.3
"7-methyl-3-nitroimidazo[1,2-a]pyridine" 113655041.2 109115315.2 106170432.7 89967039.29 73787651.18 105919768.5 92670155.55 88935652.16 84843102.72 92649330.58 81959880.99 88358314.26
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 704509.9762 854141.248 968419.885 1097626.67 691080.9153 661724.5061 954572.4812 1076760.771 1338758.351 1339242.676 546181.1191 1409419.588
Ergothioneine;Thiolhistidine-betaine 2108945.466 4674989.668 3212641.665 2848996.125 4464688.83 731416.0738 1580522.854 2661624.419 2600411.694 1265584.507 1316361.623 588992.3026
Cytarabine 44637320.72 63486255.11 74978788.19 76060540.14 78562257.48 68778336.28 70806929.97 73342145.51 74815500.29 72027481.22 79980266.83 99780203.22
3-Butyn-1-al 313469.3792 204380.5226 147572.3981 144770.1565 127512.8833 169123.7351 272957.6686 143196.6082 246974.001 332341.7344 252228.1447 189495.968
"2,4,6-triaminotoluene" 636361.4581 2677410.844 2091283.373 2079482.096 2108583.083 1638691.776 1530727.302 1789568.79 909456.9057 971724.5181 929777.4148 1740772.963
Gly-Pro(Glycylproline) 584829.6344 834216.6149 318216.4343 571307.4743 1235804.492 299966.7896 767548.8506 644051.0238 653875.7904 993388.4291 922268.7227 1095249.945
DL-Serine-13C3 188108495.1 172976511.9 159262423.5 142669598.4 128994102.6 155769184 210893772.1 168948395.2 182270262.5 252108341.2 140196865.7 163344369.7
"N1-(3-Pyridylmethyl)-3-(3,4-dichlorophenyl)acrylamide" 1265840.427 940492.2841 641135.8294 391980.3308 935179.4551 509557.4561 2626233.653 551660.8513 660321.7669 576327.3292 4090104.774 3912562.734
N^5^-formyl-N^5^-hydroxy-L-ornithine 6698056.497 3299472.874 2048720.83 2209521.88 13446816.75 2669245.679 6721750.675 5793309.504 5807143.557 5973252.847 6678658.885 3472807.541
3-Methylsulfolene 4912925.003 5078319.956 3975265.439 5357611.543 6478044.885 3573241.071 3685456.324 3967495.593 3844946.894 4731071.384 4501645.955 4238375.76
Zearalenone 655782.8557 619981.9282 578035.8123 463186.4711 479063.6167 452517.5577 587879.5275 807825.3326 533208.383 546441.7773 572758.9705 673107.992
1_2-beta-D-Glucuronosyl-D-glucuronate 8734351.941 9595039.341 10547116.95 525539.6731 15162415.63 2787181.033 9478579.311 10791963.02 7438996.847 14183337.4 15893830.97 15942302.31
1-Linoleoylglycerophosphocholine 827425.3211 392674.581 5678274.311 10727182.58 744261.1952 893919.7001 9031368.499 2132974.516 28044919.65 17427407.59 1592092.796 858475.6263
PEG n6 141275172.3 102937071.3 107578750.3 118886056.8 137899103.7 107516328.3 126789537.1 145131564.2 150695158.7 206600224.5 88206632.83 182188718.1
Selsun 2321454.437 2353451.046 1636177.58 1316770.021 1323780.057 2376178.553 2392894.606 2574643.94 1997076.662 2310503.122 1940750.53 1896513.784
8-DEMETHYL MEIQX 42726617.97 44023632.42 45998366.73 50207412.12 55312211.91 53218980.29 46569388.22 45376563.16 52714817.73 66362230.27 53120719.85 64112128.06
N-Adenylylanthranilate 1886657.141 1467196.856 1140506.925 1185670.639 482022.8159 1940928.473 2043982.165 1945878.996 1936966.854 1940333.944 1266391.036 1389236.402
D-Proline 178693768.3 177823991.8 148788627.1 155090470.3 152833479.1 126518877 152996270.7 175981905 136900449.8 148540410.2 141231356.6 149075818
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine" 1212253.484 1251060.168 1358812.467 1531642.969 2010620.327 1312341.193 1113450.373 1065365.465 1245623.925 1295345.248 1415344.08 1443182.104
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 670880.9686 302734.6149 108929.4229 90469.86213 1619115.102 155997.3397 1063985.377 829891.9801 542102.2089 477595.5992 887011.3454 223892.0304
Tyrosylalanine 4331926.734 5159731.078 6746347.848 13293971.11 5069597.383 17269480.61 4829868.088 4850445.675 5236031.247 4725529.022 5855651.14 6134058.577
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" 11577974.34 8047877.411 4456737.923 6098854.861 14400555.54 5958121.655 9261347.787 10099147.08 9183657.752 11091407.64 11227940.92 9966441.266
8'-Hydroxyabscisate 18643707.35 18158187.31 21924756.53 17196520.01 8791887.771 15535884.95 22304526.02 19779399.33 22072789.59 20261566.76 15778920.69 18601063.55
"2,5-Dimethyl-4-ethoxy-3(2H)-furanone" 11542358.55 6836006.359 6103032.9 6826093.955 4908385.286 5499620.879 1061861.015 5014793.114 9570179.364 6183567.631 984257.2229 7213527.043
3-Amino-2-piperidinone 3143579.881 4035186.324 3287625.721 3295190.428 3762277.634 3204303.96 3048484.938 3501830.789 2653287.234 2848760.661 3353121.967 3607003.257
"lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 2605972.183 1240458.553 11301468.95 21307977.93 1139950.222 2437079.306 25130695.79 7419897.647 40217602.62 39880407.35 3604813.075 805804.1152
"3-Hydroxy-5, 8-tetradecadiencarnitine" 46220.85706 21041.66761 245809.5496 290691.4558 21259.31432 25179.26101 481797.1209 127043.3877 688668.0166 586236.4129 45761.26489 19707.4722
Nitrosoguvacoline 510335.286 543881.5658 557592.7954 1745639.777 719812.6689 2237781.903 550416.0961 503911.7339 718466.8797 556344.1844 541425.5237 696888.5677
L-Glutaminyl-L-proline 8716923.954 8246577.022 6242995.063 7655391.883 15169046.91 7292919.492 7063071.517 4910361.069 7040451.883 6169842.26 9063427.574 8038097.266
5-Methyldeoxycytidine 339402.9775 422870.7756 460684.2285 627808.2815 1355584.602 180583.9666 242613.0173 310247.379 360874.451 281004.5896 481431.1356 236290.0341
"2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one" 4750344.701 6225635.819 2781717.618 4266380.874 6511100.201 3650615.394 5332738.73 2647769.732 2594573.779 5060057.74 5402071.679 5835767.097
threonylphenylalanine 928397.8797 531686.3339 308389.6175 435997.9883 1279958.24 290806.8985 519049.8388 417504.0922 258547.5156 366356.5989 451777.9291 294514.0535
Deoxycytidine 45292848.68 60650306.32 65403658.41 75352333.13 93175914.46 35634326.02 47318890.03 49801104.43 60974982.03 46756926.29 45970755.81 42203493.5
3-(Pyrazol-1-yl)-L-alanine 157200230.4 177174898 190819013.4 200817582.2 221331636.5 220206720.1 184276755.7 181522535.8 214543863.8 262214929.7 214103323.6 246889000.3
4-Nitroaniline 157200230.4 177174898 190819013.4 200817582.2 221331636.5 220206720.1 184276755.7 181522535.8 214543863.8 262214929.7 214103323.6 246889000.3
Furfural;Furan-2-carbaldehyde 2474049.167 3734371.281 2196929.468 1049814.311 1191596.369 3654928.981 3039465.474 4412753.664 4577534.392 1770748.223 3489924.87 2154342.166
2-(4-Hydroxyphenyl)ethanol(Tyrosol) 15343081.43 9655011.332 9828129.562 11982539.2 5878029.971 8108361.937 3350744.759 4793146.205 19699135.08 6051092.686 3448329.045 9959312.848
2-[(5-chloro-3-pyridyl)oxy]-5-(1H-pyrrol-1-yl)pyridine 3739758.387 4625777.375 4939946.195 4164538.711 2290875.086 4075262.393 4374157.32 5182533.455 5058164.734 4758567.2 3808540.473 4279424.567
Leucylproline 37047864.18 47939044.5 49650038.42 37880818.95 33678145.05 27371627.39 35366716.64 41998325.5 41984222.15 31947921.35 21714767.79 28871154.31
3-Mercapto-2-butanol 17347880.46 13025672.69 10901237.18 9785831.9 12094495.43 14341807.33 15103178.71 14058805.5 9440508.311 3039599.056 12439127.06 6529009.364
Indane 51769089.84 53850478.16 53737205.09 48209649.21 34355061.55 45755633.39 65280090.26 56091952.69 56879182.95 49629604.94 44203848.61 49802542.2
RI2735000 19322981.47 15097198.39 19203076.63 21615095.18 10327613.88 16003739.69 12020408.83 11063845.57 21669038.82 8506160.303 5047136.938 21532188.47
Acetyl-?-methylcholine 462380163.4 515135354.1 549815442.2 459181125.7 484274642 330049248 568126110 537828306.7 592006488.1 492881636.3 509166318.2 420820370.9
4-Acetamidobenzoic acid 230263277.5 286061325.4 289639024.2 255681335.9 220484998.9 199720387.6 197940546.3 302890327.1 255290520.9 250706141 214363693.9 181019428.6
Pirbuterol 43787639.23 57898872.75 49700009.9 43644328.18 46362764.26 23633643.54 35055638.28 40752215.61 44804132.01 30040542.17 29969347.11 32965292.43
quizalofop 2301802.24 2272213.243 2251140.265 2610484.933 2391251.683 3413386.055 1178701.111 2017947.667 1705691.405 2766903.959 2166425.088 3036870.315
2-Methylthiazolidine 1961800.515 1980729.235 1384016.365 1791279.955 2575660.74 1176306.362 1790284.541 1753523.481 1523572.513 1586101.749 1731305.795 2043061.339
his-met 223585.1898 180808.7536 158268.1803 336838.6945 2983434.822 99390.52744 650439.3043 445600.7001 921603.0264 744867.3272 518985.5054 369181.566
2_5-Dioxopiperazine 613140.0671 990697.4914 639389.2779 654406.0661 1059308.863 677606.4303 415223.1689 696640.7294 501931.9469 550107.6455 854148.5623 827681.1964
3-Amino-3-(4-hydroxyphenyl)propanoate 20223871.35 25112765.14 28732867.58 31239492.11 29258487.46 46396873.71 21559707.24 26534016.34 21194798.72 24933059.38 30394760.97 25595943.11
(S)-4-Hydroxymandelonitrile 20223871.35 25112765.14 28732867.58 31239492.11 29258487.46 46396873.71 21559707.24 26534016.34 21194798.72 24933059.38 30394760.97 25595943.11
2_3_5-Trihydroxytoluene 20223871.35 25112765.14 28732867.58 31239492.11 29258487.46 46396873.71 21559707.24 26534016.34 21194798.72 24933059.38 30394760.97 25595943.11
N-Butyryl-L-homoserinelactone 2782704.527 4572732.806 4243900.232 2007295.425 2183769.584 2435199.682 3426892.672 3651089.489 4683484.71 4596783.96 2398027.07 3319818.903
"2,4-dihydroxyheptadec-16-ynyl acetate" 2291585.908 756474.7961 3523217.672 2234299.774 926339.4064 873306.132 7822127.822 3246137.884 6665012.527 4949904.967 902223.0197 667618.8075
N-Caffeoylputrescine 467796.8415 929800.7985 813532.2184 1751418.874 1932998.921 772363.4918 148270.0115 624284.1602 483152.2407 1131459.715 1451989.336 641070.6053
apronalide 105106.4997 106780.8754 111542.1268 1621576.493 1913278.244 3250254.223 129548.3904 110404.8845 525025.9359 109590.0897 355552.3269 149783.0388
Cytidine 5'-diphosphocholine 4118946.758 5759844.567 7846088.803 9323422.565 6721109.644 6242813.028 5732018.224 7516462.018 8582893.286 8496896.172 7167377.459 8855534.212
Choline 5637584818 5797437707 6374775201 6832923953 6413871783 7410046757 6310486907 6277325860 6678739127 6903905028 7099312164 7697537771
6-Acetamido-3-aminohexanoate 1153028.684 1426878.342 3092521.854 1110308.54 3227361.684 1092176.886 1465386.998 944703.6403 864629.9143 845090.1004 1058065.265 2472187.648
2-Ethyl-2-phenylmalonamide 44160034.52 41842553.47 43999812.4 45729504.2 46914141.93 49817290.66 42113104.8 38925845.01 33801700.74 47044220.26 53792130.68 33275003.43
afegostat 5583845.58 6964466.087 4063047.06 4353453.332 1840510.853 2716309.471 6737915.921 7390358.823 5023337.145 4976757.228 7834781.282 2471717.589
1-Methyladenosine 1241848.456 1272648.324 1909663.446 1295847.976 1592459.096 1725212.161 1410845.9 1873544.246 1940663.207 1613101.18 1555449.956 1615644.651
Hexylamine 15186959443 6273922275 8332782977 7900595592 13987183137 4580943337 10263049719 10677832679 8892337180 613029545 4200123841 4181914502
Imidazole-4-acetaldehyde 942773.0958 226928.5775 1668247.304 1116498.308 2008356.374 1826494.942 1624564.542 1035462.602 2023752.98 2652878.993 1716615.817 1419424.125
D-Raffinose 5391403.446 5991074.521 6298392.39 5350873.525 2679752.201 7708158.162 7753297.167 6982002.869 11485769.34 4795217.215 4349973.018 7850649.362
Butylbutyrate 6330522.663 2137497.902 2029371.059 1705248.268 3455224.806 3524905.574 4446444.661 2368925.006 3288643.181 4715613.174 4109750.876 4555591.392
"N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-methyl-5-oxo-2-morpholinyl]phenyl}-2-methylbenzamide" 20878039.35 13639401.76 7948214.2 5507383.378 3213578.694 6088469.755 19839365.62 15480769.97 12081625.66 16935306.04 5286854.426 8763838.217
N-Tridecanoylglycine 2579086.22 1568910.879 6858443.353 8481858.33 977126.1161 17473093.5 1459106.154 1689492.576 5627503.245 2163056.287 2737964.676 1176375.537
1-Palmitoylglycerophosphocholine 24471879.53 10048829.21 85254976.4 262081894.4 10704615.22 16867358.27 231316365.7 41522707.93 403652642.4 220853420.5 19684226.86 16160657.65
Tyramineglucuronide 1804147.195 1772457.86 1814854.281 1566558.793 883474.2081 1708367.445 2260238.854 2340862.742 1277582.602 2119169.446 1322812.497 2362302.151
1-Cyclohexenecarboxylic Acid 1646521.22 3077790.46 978374.1065 2834258.665 3107252.869 4169970.476 2369519.097 1429765.673 1801941.726 930636.2016 2478420.83 1932923.771
1-Deoxy-D-altro-heptulose7-phosphate 32729881.88 46186370.33 45798633.6 54624072.92 45359347.75 38107804 26753771.68 37267814.99 36794076.98 35100624.35 37021246.32 56770232.26
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 894505.4421 804545.0992 905751.4258 1307024.95 1013247.468 1215855.272 879058.0337 865092.3149 927659.4265 929527.626 845894.1756 922283.5519
Iminoerythrose4-phosphate 8625250.984 12247300.59 11759222.35 13054755.95 13570172.67 11533823.59 10740676.55 12526985.55 12214691.23 13109472.6 13648348.8 15609735.39
N1-Acetylspermidine 3777190.986 7356093.093 8969893.284 6730819.135 9376191.286 4501633.56 4226423.432 9672587.954 12064694.09 7906332.377 9103668.768 8852563.237
2-Ethyl-5-methylfuran 13475504.03 10006829.77 7634986.348 10945538.29 8349753.136 10040478.17 5332383.773 5969859.741 15869973.22 6331995.808 5904042.249 11674781.45
N-lauroylglycine 3314472.9 4232582.644 3353543.251 2363893.843 3716043.049 6058827.287 5958202.088 7338190.423 3257364.931 5691591.962 3669119.426 3482483.455
"2,3,4,5,6-Pentahydroxy-N-(2-hydroxyethyl)hexanamide" 776882.1152 1137832.939 1295469.547 2626637.06 1919001.557 1252636.937 799495.6495 1082303.468 1296804.953 1532776.886 1569672.53 342491.9519
6-Amino-9H-purine-9-propanoic acid 776882.1152 1137832.939 1295469.547 2626637.06 1919001.557 1252636.937 799495.6495 1082303.468 1296804.953 1532776.886 1569672.53 342491.9519
Eugenol;4-Allylguaiacol 1634064.459 879933.6374 9111552.039 3790989.5 4318142.679 1610315.678 7787284.233 7356973.874 7578032.551 1937339.645 1229992.088 11279777.12
[FAamino(5:0)]2S-amino-pentanoicacid 23623346.43 9853583.848 11096294.1 14898323.99 19742601.04 14204376.81 8902353.138 13118425.68 6983325.193 8997349.774 10314943.86 30882090.51
Porphyrin 21692.10725 65498.91743 52490.38269 81845.24227 30178.46567 73596.60442 114889.9852 32981.48553 84923.48001 49804.584 49580.54998 171784.1455
2-Oxindole 5082457.731 5603907.404 6772997.64 3333059.154 2615624.395 4356129.009 941857.5183 5235074.372 3670348.147 2497034.723 3713514.429 5271003.792
L-(-)-Methionine 545836.7831 694720.6707 1079358.903 1092510.697 935776.9037 920053.393 698591.3343 1059110.913 158116.9007 1008997.744 951506.7213 301696.9023
(Z)-thiofanox 1057123.133 449325.3133 186228.6165 266150.2168 2621048.792 319566.2986 1247673.83 871119.7944 900361.7468 926301.5034 1389029.113 388914.0888
N-Acetyl-L-phenylalanine 2137645887 2276716186 2266334505 1485962324 1533974141 1599434218 1344628102 2380330949 1541663519 1524211479 1592003834 1503572791
DL-Phenylalanine-6C13 24072907.78 29019102.49 17538139.08 15213907.83 22079171.62 19566691.97 131621648.7 20375313.16 30126987.55 22005862.99 17656455.33 25082533.4
Botrydial 6837622.629 5690754.289 4639162.483 4595366.326 2540435.645 4324926.396 4385258.962 3009740.889 9729724.175 3056729.573 1135476.858 2050733.583
1-Amino-1-deoxy-scyllo-inositol4-phosphate 498493.1485 1000881.327 762327.8875 1238215.834 726555.5717 554988.3305 890233.4667 671714.7911 2446503.338 927935.8074 574955.4642 1483531.082
(S)-Nicotine 778416.371 1086348.355 2018058.858 1025900.578 813980.1153 682991.2306 964252.6786 916388.6643 745380.1767 719123.5716 708516.7701 882845.6414
"2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphoethanolamine" 3221678.781 1022953.104 15776708.81 21919758.17 853206.42 1862339.513 33554354.68 6765666.878 46310019.19 41982407.48 3521853.285 585928.649
[FA(20:4)]17R_18S-epoxy-5Z_8Z_11Z_14Z-eicosatetraenoicacid 1667977.828 1890442.141 3319671.048 4884757.808 2316653.312 2244927.108 6797555.358 2038405.469 5482440.098 6694428.659 2371940.847 1780074.653
[Similar to: 2-[3-chloro-2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoic acid; ?Mass: 10.2677 Da] 7757916.367 10717149.65 8555733.505 8255751.124 4990558.841 9942181.095 10615782.04 9001865.719 15732582.91 9502391.045 6924459.855 8581368.805
Butenylcarnitine 8962887.609 14471950.18 13867654.43 20129710.09 18816019.44 14242193.33 12354342.08 14624923.71 16263463.68 21741042.73 20303159.05 20689646.54
"1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine" 2726999.881 3590969.624 23922117.04 35896139.58 2748655.399 6684902.372 41472699.36 7803713.369 91659762.49 69648707.83 4523098.28 3009408.844
Hydroxyhexanoycarnitine 2716131.195 2777062.542 3229906.027 5901174.088 3186226.286 2392717.357 2940592.397 2831296.261 2542423.773 3475369.777 2376542.549 2365284.583
CU5774000 11133680.28 8144757.889 7730304.129 7850236.323 7067476.859 8695981.584 4453776.025 5386217.05 16957419.23 6364657.407 5003722.523 39643061.64
Dimefox 6036206.378 5586040.029 5470155.583 4678419.969 3797162.003 3857919.267 5336483.657 4481755.622 4584641.102 3992166.188 3584866.283 4150162.655
D-2-Amino-hexano-6-lactam 8309609.601 8385810.322 6656584.689 8828154.151 16076747.51 6530882.148 9755153.243 9619074.93 10806804.83 9980969.854 10349411.17 10655934.07
L-Carnitinamide 66260227.86 81472713.73 88947688.82 79624520.99 89819141.2 50001766.85 77221938.71 76063336.56 97346110.3 76215732.83 75460278.89 65914732.61
DOG 1014058.442 836184.1919 1013746.125 1054655.271 898974.6743 965033.8823 1729769.29 1134475.785 1430583.129 1639166.899 741789.9706 719208.6375
Tetramethylene sulfoxide 78028076.63 53100172.85 49679022.83 46743087.11 57781788.44 66160617.1 79554364.33 62810929.18 46486230.02 14171545.35 59536325.84 28172223.92
(2R_4S)-2_4-Diaminopentanoate 1571574.456 1838271.406 1676778.331 1629706.728 1637444.069 1463628.569 1246494.57 1584597.92 1449368.379 1300740.931 1429378.011 2059641.457
6-methyltetrahydropterin 50947008.12 44520401.04 39854063.81 30822700.77 33470125.49 44530938.92 42461068.41 54265494.61 38450643.21 50641517.32 42388518.37 41252488.47
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 28557784.65 20835569.37 21703585.7 27205247.24 18180623.17 16150084.28 1795379.754 9376820.91 61161788.81 14783338.86 8944043.957 24626330.01
N-Acetyl-L-citrulline 4583344.882 3387853.494 2079970.479 2250858.246 13211581.11 1928762.13 5855605.936 4253356.778 4423121.808 4382313.991 4996408.819 4175326.993
(2S)-3-Hydroxy-2-(octanoyloxy)propyl decanoate 7764867.12 916682.1438 21904434.27 27767721.53 984302.1786 2560976.563 47750829.96 8362591.1 48355515.96 35585984.38 3032197.531 1610931.202
CDP-ethanolamine 2280595.224 2799147.173 2819001.757 3471571.486 2805981.932 2506629.845 2803532.302 2992672.099 2876507.342 3315892.106 2577491.324 3434418.132
Promegestone 1243647.036 753768.67 8391261.075 16041616.9 873223.8315 876095.739 12783967.32 5591710.133 12921052.91 33861378.11 792287.278 876997.6393
"(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime" 7269705217 7456910167 6545968398 5772715445 6054244728 6127571070 7275323247 6745267120 6031467971 7247213806 6349685022 6259010419
anacardic acid 1595229.713 548158.0462 7027342.682 8032692.125 759899.0415 767068.3136 15210801.87 2122068.988 16855044.27 18121320.62 964556.012 545944.3698
Nicotinamide 1376404091 1556995373 1653092736 1688055796 1596675439 1729454565 1267813270 1517530741 1347595264 1646855380 1765092538 1584905253
Metronidazole 7145018.063 10028030.26 7858702.973 12039896.08 9048383.726 9269926.843 4885463.117 7919723.905 4730632.021 6046688.911 8855534.835 15784708.11
Isoleucine - 6C13 9533353297 9653427366 8838423164 8342788831 7233965439 6947245729 8840284225 7736483142 8108685863 6926288643 6420492631 8553647232
1-Deoxy-L-mannitol 33483189.89 54855798.88 21332895.75 11481314.55 28236315.32 26515431.4 18435151.75 43866901.87 22597576.58 39505222.64 40495616.09 67697187.9
Propionylcarnitine 17717067.23 26923810.47 26031643.98 23774363.78 20671811.91 23093762.28 30506042 27383024.92 31420618.89 24757836.29 18335525.19 22552815.67
"3,4-Methylenesebacic acid" 12985913.53 5339643.023 8600917.463 6604762.291 5832944.613 6455073.467 4514290.088 3677291.162 10710302.2 5125010.899 3680672.441 10068020.23
"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione" 9807002.216 10846699.47 9662197.568 17798508.35 23712395.99 11318240.62 10183749.64 9621680.307 9178735.919 14030729.23 15877632.06 12065150.11
3-Mercapto-3-methylbutan-1-ol 193713599.2 149368701.6 136793637.3 126077480.5 149574116.2 163650317.7 203164606.3 165491029.9 135276161.1 50950205.21 154166438.9 87827915.98
246I1D7TDL 2849464.342 4013112.701 1887859.784 1768354.07 3170576.455 3601140.145 4171777.71 6850402.583 1183346.421 4293477.423 4456446.723 3679287.694
L-Cystine 15619725.89 16711501.45 24679328.71 29954826.97 20903333.34 50656198.19 13791060.31 11266808.19 13785587.88 18249985.26 14943222.24 57352110.53
epsilon-(gamma-Glutamyl)-lysine 140007.2474 156145.0517 109042.1873 118451.761 968122.9429 153793.4553 174619.7892 119327.8011 94784.77067 124301.0062 168373.1811 116490.047
Hexatriyne 3620764.362 4239673.68 5048199.323 3623431.044 545048.9139 377082.6572 2596033.609 3641628.282 2500768.004 3853233.18 4053141.105 3096055.565
Platelet-activating factor 2550126.456 1425519.271 23935483.58 35141424.42 710083.3354 1729417.108 34173518.51 6874264.491 48321454.89 15829093.35 1977253.699 1879613.487
Methionylleucine 5480281.059 3248663.55 2724959.546 3243833.044 13813512.07 2687576.894 6887181.963 6059914.738 6161057.693 6488932.204 5552453.253 3447261.727
asn-val 618697.2206 531350.0163 263462.5894 384611.4729 2193997.466 375623.7688 796875.5478 274250.2812 141401.3316 449891.9271 314471.1765 602307.3324
(S)-4-Amino-5-oxopentanoate 1390034.166 1804733.786 1431715.173 2910061.108 1453735.165 1948039.306 2015360.739 1451175.033 2282472.008 1809702.846 3065709.816 1992453.502
"5-[(4-methoxybenzyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione" 7569206.079 7596579.927 8244593.362 7823894.419 5145879.796 8347910.586 7069385.762 7578346.341 8142189.008 9840057.026 7937991.239 7841763.974
KJ9800000 117962907.9 114688564.8 97654774.54 82307078.24 84480037.96 96261285.74 198792310.8 101217235.8 101808734.4 96505395.28 84025537.57 122306045.6
1-heptadecanoyl-sn-glycero-3-phosphocholine 843677.7587 249552.944 5633954.084 10096777.75 261633.1883 462767.2956 7455777.996 1429159.37 12654011.56 6654467.426 591122.2507 455951.6672
streptonigrin 266414.0961 306842.1281 162895.7139 228194.2192 289386.1448 136481.0863 470324.5378 196815.6351 258470.4783 280021.5316 193618.3275 278944.6534
Monoolein 9263929.481 2130712.187 25109889.32 30672648.23 699476.3637 3619444.009 56228472.05 9424915.327 52924080.2 36291719.29 3495748.197 1632325.261
2-(1-benzofuran-2-yl)-4H-chromen-4-one 8748508.083 11255013.09 12429063.81 10306038.37 7505056.894 8351623.818 8507646.784 9381798.563 9040046.837 8743717.116 8836644.483 8737272.985
Anthranilic acid 372306169.9 907150299 883198535.4 919638904.1 747495570.7 527106595.6 406167081.9 742900835.6 755380737.1 636630294 566091779.6 455260838.9
3-Dehydroxycarnitine 30870428.23 18240275.16 15178928.46 18441018.89 77027045.61 27783713.21 60306882.03 49022449.76 37973841.47 13902708.23 73400954.17 22494446.59
sulnidazole 1585230.114 11253450.33 7546492.135 7050849.545 1711823.807 1538089.186 1434523.965 5361006.465 10550710.18 39169442.72 1454134.514 30858774.12
(3R)-beta-Leucine 160856163.2 185019230.3 169460554.5 165467401.3 178034489.1 121126348.4 144614099.9 185048152 163289167.5 144432449.8 140937791.3 155465017
Ecgonine 8807658.946 11790810.72 9800171.055 7197005.515 8121954.581 7947943.739 9322515.519 10684924.33 8658462.211 5457334.868 7006920.903 7135668.351
Bis(4-ethylbenzylidene)sorbitol 186639292.5 181295055.8 190986789.1 167412976 102404845 155220375.5 222295570.9 191151653.5 184143270.3 154607970.5 146891444.9 133501870.8
metominostrobin 152215796.3 239005443.6 197653852.8 225618653.8 227374219.2 222018093.1 111261019.3 302018552.6 130795302.7 254046731.4 261610291.6 54584833.9
N-Acetyl-L-histidine 4474857653 4981798440 5369166552 5779076500 6272779750 6092162961 5010766190 4991904059 5710848165 6978764097 5843567168 6914616593
NP-015145 14478451.71 18203760.87 19927656.03 20506265.27 21761174.33 12006190.15 15711863.32 16346965.26 19837881.2 14898147.23 14308170.17 14064805.53
L-Glutathione (reduced) 10311359.73 11080750.76 10499106.61 10637426.95 9753537.754 10099146.65 17814981.95 16216704.57 15468503.55 15339105 18046594.77 4047214.717
(2S)-2-Amino-8-hydroxyoctanoic acid 4702304.555 4964974.406 5728903.976 7903291.543 7547903.053 4914743.225 4898633.58 4061086.458 5451444.481 5985555.114 6270653.4 5884279.479
DL-Dipalmitoylphosphatidylcholine 11467873.93 1252260.192 23726009.16 29077676.62 499632.8635 1746617.972 61061616.87 6368453.546 46570574.57 66397328.33 1101017.233 1543362.494
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 38580662.89 4371937.711 115994247.6 141625201.9 1605407.645 7900345.187 198369142.9 35999520.73 126134361.1 218175665.1 5661613.844 6531742.532
Naphthalen-2-amine 2451253.827 2472589.726 2548364.46 2950961.337 3393958.073 2323861.423 2060217.281 2433890.85 2655037.621 2461560.246 2837319.537 2574833.575
2-[(5Z)-5-tetradecenyl]cyclobutanone 1755061.353 793355.4085 3791902.374 4314010.766 971503.9887 942710.9135 9113786.762 1572339.749 6824608.457 6479324.766 1006813.77 680494.5459
1-hexadecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine 1705051.29 251147.0008 4802516.197 6210386.101 302172.034 383332.0814 8665209.963 1735617.036 6326671.915 14633744.63 332806.6346 396036.0217
US4550000 74740216.76 76408854.19 69647800.9 155008690 197798822.6 92742377.99 72694395.47 59845255.02 72285066.5 146214499.1 167880862.3 109069917.4
BX9286000 17758314.05 22093708.44 13172369.24 19582806.94 19585319.58 10790383.17 12084124.82 15307004.73 13159380.01 15241197.53 16069202.45 17858720.95
PC(o-16:1(9Z)/20:0) 858712.8637 508784.3445 4589517.417 6385421.021 489199.1627 574794.5276 6763102.44 747925.8137 5331379.431 29676179.2 507869.295 752180.142
Valylvaline 418301.3545 963770.5099 333292.7633 431982.0836 713946.4728 283154.0764 446606.3879 499872.1291 472791.2744 808098.1863 680069.2021 652739.676
P-DMEA 602685.7783 644454.1544 641351.387 617929.3893 599806.2189 603252.0195 267551.4177 622567.6934 602442.6302 674831.4722 619629.7279 595664.1107
Muramic acid 281658.2091 239668.5776 327149.9912 290685.2196 200480.7236 84730.45762 163453.1051 362237.2821 317150.0244 114397.2251 115315.7483 78160.21696
1-Oleoyl-2-Stearoyl-sn-Glycero-3-Phosphocholine 6318743.66 556890.3898 22363241.45 28687139.36 301907.1771 1790464.686 41178316.74 6622360.854 29384267.31 101470024.3 847675.0898 796587.8327
Glycerophosphoglycerol 2612752.695 1369145.097 1415281.975 1514929.973 2182513.727 1018091.213 1354885.831 1351655.751 1697164.172 1339239.851 1007257.555 1709024.959
Cholinesulfate 2841515.641 3738843.584 3874929.849 4283205.23 3162180.876 2341170.85 3195210.461 2911823.139 3634930.079 2973528.744 2203991.037 3200836.232
2-(Methylthio)ethanol 39044320.26 30437690.26 24569252.11 22511248.42 25227166.19 30344860.23 40131344.43 32773720.12 26039024.95 6121754.837 29486319.24 16806613.35
"3-[6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol" 8251169.737 6940518.87 7137141.38 9907359.975 5275216.087 5959434.672 7842249.034 8163485.811 5918010.808 9844849.813 7939451.634 7787536.757
Adenine 2047932259 1827615246 3875848960 3862272214 4732253680 2548983994 2239305261 2153790899 2705191398 2179653821 2827997485 3331766145
Phosphonoacetaldehyde 23035600.41 25775847 26457408.95 25602347.49 25188097.69 22420171.14 20689678.68 22839504.17 26422839.07 23251359.03 22442142.59 26910984.66
Leucyltyrosine 4052723.547 1425451.993 1526279.928 921610.6367 13005111.35 1474957.432 5266503.888 4242249.062 3931431.102 2978280.058 4299125.744 1422296.302
N-Acetyl-L-methionine 53896139.8 64130455.8 38558835.51 49111312.09 66622633.68 38161472.53 35707949.66 42617496.54 35438295.69 53003745.21 52131822.22 56946833.28
Phenazone 5069075.535 7879194.025 4357099.071 2996886.337 3501535.86 5600484.605 1143729.456 5200726.645 5666278.667 4803134.334 2441056.044 5438589.336
Acadesine 4262376.414 5885817.794 2980178.843 1583585.945 3063157.28 2415747.279 1694468.754 4888190.998 3882947.647 823212.0735 2183115.199 2879235.176
1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine 353249.6516 57232.12478 1364241.966 1805830.179 71873.81218 75967.5271 2119710.746 199980.1108 1904750.927 10449734.26 82402.68833 80382.41692
Pantothenicacid(VitaminB5) 439517824.7 548932153.3 458324471.9 584863299.6 432953349.8 368302189.5 436078197 547472374.8 455578828.7 585533049 448158137.6 458196848.1
"(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-Pentahydroxy-12,16-dimethyl-2-icosanone" 794851.4308 460594.2166 5782690.058 5937509.316 376563.3216 392625.8841 12082076.37 581986.5178 13197145.21 10713996.07 411606.9072 432889.8659
1-palmitoylglycerol;MAG(16:0) 6934978.124 2251742.751 28496149.22 33349013.81 927621.9073 895861.6921 41940614.43 6878780.482 63002603.83 24748312.87 2195919.703 1333181.388
LysoPC(P-18:0) 121884.8221 106858.3548 1525442.58 3374536.641 108912.5589 186092.8321 2993707.74 213632.7675 3084823.397 2628640.279 188817.8363 121098.3204
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate 25816.82832 21223.59324 352992.6957 251417.3222 25566.31599 28474.95909 500973.1951 40654.33442 466104.5344 394955.8737 25945.28387 21794.65556
Stachydrine 74923169.87 91458062.24 99539488.45 91127150.28 98199338.35 55499662.91 86223460.07 84888643.35 106674703.8 84368998.61 84276359.59 72402454.48
spinacine 395320.9897 563107.7018 517420.6243 550640.8398 337148.8086 354816.6045 418745.1804 427576.0923 439760.7767 334722.8227 346323.9851 477318.8984
(S)-Methylmalonatesemialdehyde 2967003.924 2614445.557 2549982 5054940.612 2620007.71 3240022.154 3114440.253 2939893.632 733211.3317 3283379.595 3137409.024 3193611.419
N-[(2S)-2-Hydroxypropanoyl]methionine 3284031.175 3698840.18 4544991.251 7710965.219 3981904.225 4668521.088 2722325.242 3173849.643 4159130.676 4570025.559 3573346.468 5899687.401
Palmitoylcarnitine 356342.203 164308.9841 5020619.146 6065978.55 304612.793 159987.6627 11586311.46 749019.0781 10545355.05 8813169.916 182535.3237 137186.5029
?-Lapachone 4350729.304 4988056.231 4774751.958 5040332.206 4638773.865 4717036.453 4735486.615 4645848.529 4977945.945 5357109.262 4693038.855 4830153.049
"(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate" 2387107.709 4336361.383 4437658.542 2525895.184 2566103.788 6203949.927 3696954.783 6542254.774 3234969.969 6486088.698 3013241.186 3494693.604
Butyryl-L-carnitine 55227741.64 87965607.69 66422025 61299325.35 49324564.63 45349767.87 51407767.31 70561817.16 61238419.15 56651535.19 37372283.28 49353873.85
2-Mercaptoethanol 63300442326 49176224408 52256172882 49062931383 49805581250 56360647124 59646499206 57252684202 55767707922 22620199703 56534061981 40939258695
val-arg 7010633.612 4271500.412 5541760.804 4754346.098 45436585.03 3162553.143 11632421.69 10792847.27 12316142.42 7159763.178 12022775.81 6559747.214
Monostearin 4640216.721 727138.7175 18437764.83 18257694.28 897327.2851 1258273.674 27763348.94 4000570.099 37090364.76 15949341.26 913792.557 1496923.623
PC 2096321.699 317123.5495 8015517.264 9691882.035 407688.2338 507332.0356 13963166.49 2311644.08 9187180.655 13500944.46 433166.708 486880.9991
5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE 4310734.272 4615341.923 3969895.259 4590652.335 5269486.157 5148245.095 5220829.543 3129151.197 3181756.371 4950467.948 3734944.654 5793202.335
hercynine 1388790.108 1858624.053 2157020.946 3065869.406 3191085.333 1816309.166 1422830.268 1726061.523 1849668.827 2275035.028 2379380.457 2134082.082
EDDA 126280.0843 295766.5446 228054.2783 154271.0905 416009.4496 197311.1626 112661.3825 257491.1958 89275.68132 322161.2708 319400.5199 93973.23191
gamma-Glutamyl-gamma-aminobutyraldehyde 908890.9785 1294155.94 1126711.807 449600.962 544041.9032 347232.1693 491780.9937 1367831.797 939427.7304 179860.1283 331294.9404 533715.0848
Glycylglutamine 3777987.931 4982948.063 4188324.805 7298524.827 8125743.16 4906472.195 3642747.076 3548323.158 575268.9119 7896016.898 6225873.592 8204355.368
Dexamisole 2751149663 5004608763 2769321815 2623488110 2427004436 3455829868 2947907117 2995326981 2889015139 2409243976 2188239073 3454862742
Acetohydroxamic acid 30096572.91 34486064.25 36144008.09 50795276.47 30903726.06 56761871.05 25173772.97 29939677.04 177857059.3 51200243.95 61662308.25 33860178.93
Zalcitabine 2188273122 2654363372 2869392722 3860837231 4325433492 3119938455 2270971304 2041905076 2520827542 3957989976 4243015190 3454949400
L-Cystathionine 2669362.568 4158970.354 2506672.917 10376930.01 10986224.02 7924778.051 3951566.286 5289391.786 3162150.779 12540114.8 12881163.16 13397595.88
L-Threonine 109153909.3 120650052.9 117291783.9 132787914 122734236.4 121361354.8 106495984.2 106231610 154597813 133627056.8 134592999.7 131230877.9
Lotaustralin 543243.448 315144.8483 875319.6348 733800.7673 633806.618 731717.5299 342501.8964 321357.4209 782710.153 647955.5908 678763.708 519438.8803
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid 159101.7085 595469.9546 218916.925 470602.2641 633924.1219 639098.377 725463.2559 769134.6793 131630.8534 999976.3025 531867.0344 566002.0087
1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol 296029.5846 230546.4394 2115548.319 2883838.231 312347.46 373023.2893 3361871.381 305189.6843 3661689.46 2372888.063 367366.0155 307577.7782
?-Lactose 3940309.374 5258762.661 5012617.176 2546297.405 4094639.098 2419516.196 6084523.561 5403503.829 6152935.302 3531285.694 2720168.573 2730129.884
D-myo-Inositol1_2-cyclicphosphate 3838949.541 5482980.424 2788979.676 3630829.576 4312592.967 2990251.678 3118171.815 4530702.297 3392804.338 3985729.806 4023363.118 7228529.763
4-Butyloxazole 20651474.3 25883544.75 29061485.59 22197528.55 18095853.57 14929752.44 23178485.97 23533608.37 18165262.81 19621368.09 13744497.97 19894145.53
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion 987340.4119 501032.1602 2932615.745 3765840.224 861304.7529 453817.4078 5492852.116 773049.3585 4312448.876 10507590.91 419109.7308 490457.1088
D-Carnitine 21787455.22 22244811.41 28442502.19 48746988.62 48741511.02 30046617.21 20321165.5 17812933.93 23575864.04 38600719.25 38534004.03 32626565.58
Adenosine 1943080468 2325042606 2518682424 2312436928 2976700535 2951986606 2625663592 2059393102 1980684917 3054299069 3288507026 3635044920
Palmitoyl ethanolamide 6101975.401 1004317.238 26404016.95 27061379.57 1057826.26 2628478.708 34866829.92 5751790.795 32212584.88 31293279.1 2021331.159 979450.1095
"1,2-DOCOSAHEXANOYL-SN-GLYCERO-3-PHOSPHOSERINE" 3156137.508 1405770.373 29828862.63 36880442.53 1792565.351 2127054.177 39078262.54 9549357.377 32938447.81 12212937.06 1819777.792 2074134.862
"2-({2-[(1,3-Dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}sulfanyl)acetic acid" 10235944.55 10350155.9 8116096.295 7837220.835 6687475.272 5711005.088 10020322.6 11386877.93 7729694.198 9354618.483 7646399.523 6837789.871
"N~6~,N~6~-Dimethyllysine"
S-Adenosylhomocysteine 28751073.97 31139618.61 37116109.42 37372656.86 29450086.01 37333168.86 28992547.87 28930456.8 30994942.74 35116132.63 30649684.17 37044989.65
O-adipoylcarnitine 15506673.91 5118082.139 11536852.31 12602344.93 6789375.221 4336360.955 4770706.435 5195479.555 17399774.4 6623821.211 3994641.31 8458885.695
Bis(2-ethylhexyl)adipate 2757738.251 607959.4085 11650607.75 21139539.01 341901.894 871045.8509 26696760.11 3515676.768 24274488.53 9874881.713 796181.8213 399417.8444
"2,3-Dimethylquinoxaline" 7462616.349 8509193.822 7472133.226 9787924.464 10097825.15 8161298.513 6439028.791 8628206.742 8564988.293 7961440.963 9437770.788 7891290.222
"(2E)-5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid" 1687528.676 4919156.358 2207171.555 3331528.545 3312125.319 2387705.795 1245139.76 1440427.533 1082683.05 4684471.291 1901736.296 6840374.189
Styrene 314306351.3 2460687410 234063763.9 178379479 1778879822 269953394.3 240460708.8 2721992246 171410939 380661881.5 2308037513 2589215550
N1-(4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden)-2-chloroaniline 5580430.97 6290087.683 6162742.87 5662317.267 3958319.033 5170420.11 5394213.834 6201557.094 5555499.972 6046377.331 5005855.389 6083216.145
[Similar to: N1-pyrazin-2-yl-4-chlorobenzamide; ?Mass: 5.1057 Da] 238700917.9 204388508.4 232446918.1 184324847 210162471.2 173280552.4 211881229.3 212506548.6 224736347.9 446710959.7 127503536 267642116.8
J42942UVUN 1430585.407 986743.5859 1210891.343 1279898.871 1283844.505 1452472.63 1343796.123 1083076.945 1148119.06 1238683.59 1117530.695 1341693.452
Guanylurea 5313072.679 9229389.991 556543.3253 196015.8326 1433073.364 6302802.786 484004.1325 2192256.609 701744.6355 5256938.7 500909.9672 1324496.728
"ethyl 2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]acetate" 11106908.86 13431848.23 11322390.39 8037741.222 7062488.249 9240621.324 9788044.535 10910839.64 6885516.252 9850791.612 8889566.732 8671208.267
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose 4363642.182 5839759.28 5092543.221 5986880.691 5629562.895 3677810.321 4257450.397 4511945.775 5039761.506 5192833.144 4094460.344 5454453.126
DL-Glutamine 3886055260 4688021919 4533573150 3807688314 3236934527 3813204457 4430854999 591046500.6 4842684586 4471842579 3722125030 4742135448
(S)-Carnitine 936405.3373 1057069.502 1320104.682 2117618.094 2127790.549 1572202.21 1657776.24 770730.5309 1492550.413 2052977.637 9506531.638 1097045.844
L-MethionineS-oxide 3052671.079 2995763.106 3479336.896 4959578.839 4034461.17 6734175.216 3524943.184 4569494.75 3521228.766 3630208.254 3550820.7 18605233.85
(2R_3S)-2_3-Dimethylmalate 1997833.52 2828846.635 2832401.631 961184.9266 2155139.911 1077266.972 3289181.183 3306529.948 3324686.843 1651142.59 1013481.62 1700849.866
N-Acetylornithine 13723872 14114826.58 14673606.59 7742352.103 7369737.253 7882386.812 10259185.27 12100978.99 12031273.99 7383860.088 5391901.831 10523741.57
2-Hexenoylcarnitine 12159576.32 16958848.46 10158405.06 8599696.48 9430360.856 11367964.46 10766051.26 8892944.138 10997455.15 12559362.66 6265885.81 13322060.8
3-Methylcrotonylglycine 20386046.03 37738114.64 34421004.79 43216160.09 30037198.49 25838396.57 20622903.01 29466967.02 30071047.83 31881320.6 22171289 302318945.5
Cyclohex-2-enone 880325.7391 751399.955 712843.4495 193388.2334 392671.3166 921236.9931 256784.3689 1201650.12 222404.3105 191915.4918 775956.6179 714931.7909
Methionylserine 555833.1631 350301.6442 271394.3814 296081.5843 1804461.534 251800.2519 578543.3067 540339.6787 542480.0269 541252.8194 652658.9837 388913.7755
"3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-octahydro-1H-indene-4-carboxylic acid" 1175213.289 984745.4809 1040606.189 2593682.924 3326136.759 2032906.688 1145199.791 732685.6245 932523.2225 2256892.218 2489614.925 1646305.51
Oleoylethanolamide 1670781.864 875136.9203 9624465.822 13879584.93 1037453.804 1037561.954 14649766.74 1927792.155 14055059.73 14908885.48 922236.4298 668032.6557
Diisodecyl phthalate 1019931.487 97410.0521 363064.5668 6059739.583 118495.6457 3898770.232 2617701.559 576903.6969 3624318.408 391848.2338 907094.7029 910517.7294
1-Palmitoyl-2-hydroxy-sn-glycero-3-PE 381783.4504 61777.73214 1737736.459 1573700.006 99196.1243 141931.7685 3147825.883 563120.7181 3295512.798 394123.7673 121252.4994 71857.60303
"[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ?Mass: -57.7707 Da]" 87132398.83 63734028.27 64306201.39 44102207.54 49671442.85 47114991.7 65901773.31 43698199.33 69498699.16 50451885.28 42958431.2 53140859.69
[Similar to: ARH; ?Mass: -137.0850 Da] 1428068.128 2575624.143 2527222.556 1665257.333 1895209.721 2504352.513 2482470.56 2017027.516 1952771.442 2679707.435 1643122.938 2683190.414
PEG n10 11497664.04 6867092.553 7482923.558 10052025.06 11711718.63 8614410.476 6276135.008 6550203.812 19608048.27 12543927.43 3005389.097 7444776.848
MFCD00025555 25555358.97 22617957.46 26693690.72 20614708.13 23325135.38 19559170.42 31764751.72 25743674.76 29156614.18 21003618.38 18458694.33 21883927.14
3-hydroxy-2-methyl-1H-quinolin-4-one 2119956748 2254929173 2244646839 1471742423 134712213.5 1565933331 1324577095 2345730973 1512267141 1501482536 1568263976 1468878318
4-Undecylbenzenesulfonic acid 8099298.542 7441087.107 6386860.491 6171284.738 5194999.463 7014663.764 7745859.278 4611752.51 7629472.86 8747390.603 6959102.169 7597619.999
Trp-Phe 3275280.038 1538680.067 1720795.935 1982932.014 9438803.131 1124467.776 3889346.324 3215392.705 4164091.984 2919072.778 2795300.276 1400615.435
Sildenafil 842363.7132 623863.6628 447172.9879 763959.7297 828142.4557 652674.7396 722099.5276 519702.6046 625153.3666 1293115.89 622354.6122 891166.3827
Glu-Gly 2295670.772 2177549.811 1986562.37 2627669.006 5293614.054 2923360.807 3072757.821 2942369.493 2638303.737 2133469.655 4892431.038 494536.5855
"PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))" 3758663.736 416930.1575 14426332.07 14189402.06 197051.8151 439642.0037 23309701.78 5819522.081 15928244.01 4873753.217 536263.8385 190579.2845
D-(-)-Aspartic acid 172665995.9 180807343.7 248592685.2 171558833.3 156630901.9 147815301 195625879.9 233425756.9 170911755.1 176547368.8 178355245.8 168004857
"N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-beta-D-threo-hexopyranosyl)oxy]-4-octadecen-2-yl}icosanamide" 303656.0509 364028.3375 424571.419 332332.1476 472554.9608 464437.1098 339280.2137 348030.4039 425688.5051 364016.3378 412110.1597 344425.141
(S)-2-Acetolactate 309352.6849 287000.8114 250274.5439 385624.1111 364731.8202 333238.5475 547675.3615 279735.5495 238412.9954 309595.2963 282284.2388 540087.4456
4-Indolecarbaldehyde 6355472.271 7404261.6 6481609.718 8624831.61 9163528.678 6451343.356 5212716.901 6767527.244 7338189.55 7086494.33 8576243.326 7425065.446
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0420 Da] 33932676.06 19222014.8 20113081.34 23126870.93 26735453.46 22293913.32 18915187.68 16636000.91 42195739.22 31945326.87 8539612.931 23472148.56
HO-dPEG8-OH 33932676.06 19222014.8 20113081.34 23126870.93 26735453.46 22293913.32 18915187.68 16636000.91 42195739.22 31945326.87 8539612.931 23472148.56
Xanthoxin;Methoxsalen 8050233.784 6290605.605 7084955.665 7444204.236 6196643.277 4253729.404 2075007.233 2870129.861 30440074.68 4450835.841 2758218.205 8722009.003
Pentyl isothiocyanate 1472857.627 1197821.03 1693777.272 1684156.287 2375834.629 944418.2866 1506624.393 992460.7321 1497667.006 1358002.311 1895456.516 1225677.076
"2,6-Diamino-7-hydroxynonanedioic acid" 1472857.627 1197821.03 1693777.272 1684156.287 2375834.629 944418.2866 1506624.393 992460.7321 1497667.006 1358002.311 1895456.516 1225677.076
Myristamide 12317972.9 31455841.51 31612413.49 25280509.14 21055199.59 26193983.14 13693984.29 19105319.56 28875577.16 23233802.03 18229225.9 30502854.08
Acetonecyanohydrin 10594742.08 12871579.8 10141545.36 13976320.86 22191864.87 20528833.94 10968408.72 11201372.68 10419584.45 15639007.8 15809090.81 17296750.37
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid 83488.85042 195646.8593 155307.197 942734.8058 927635.129 849080.0826 102630.2435 158592.3022 99125.48546 489987.377 600224.4125 741376.7899
prinoxodan 15535896.54 22747882.65 28443294.66 29178388.63 31492530.57 25398054.65 12149862.8 22721246.34 25374233.55 30707179.7 26551776.24 25209166.57
"3,5-Dimethyl-1-phenylpyrazole" 166454083.7 180239639.5 133263179.6 103640194.6 109278563.7 145593877 132487944.9 129589896.5 195135409.6 105368361.3 86640325.88 142893449.7
PEG n7 74598108.58 52294476.69 57051968.95 67807978.81 69520603.69 59082023.87 63091253.99 63292088 89688805.17 76811887.39 36807827.24 94162403.33
Asparaginyl-4-hydroxyproline 3506910.734 3717206.256 1212353.9 2012433.292 7340907.465 966677.5294 2968447.681 2504490.526 2269830.228 3162470.737 3531475.992 3003452.807
"3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione" 20800188.17 20881272.41 21365731.98 19248384.68 21575571.03 11738715.82 21996173.79 18704654.15 20170388.47 14075858.56 20120214.28 13458197.5
Proclavaminicacid 2070986.735 1321202.006 974064.5495 1581933.513 3612858.13 886134.4749 1409446.589 1496153.166 1438166.685 963659.3019 1954889.541 1221633.742
PEG n11 8438698.33 2464573.057 3370921.227 4303123.077 7694630.81 6197724.265 1074004.289 4792411.105 12117642.37 8573526.366 1914308.807 4400565.751
Quwenzhi 6918199.039 8904199.687 5396153.048 5427457.759 5353490.986 7941567.604 6249305.512 6042288.494 12335609.93 7285720.664 5299336.274 6461555.773
11-Aminoundecanoic acid 655231177.6 948769950.2 656534913.3 495653186.6 552442658.1 616490769.2 705243025.5 493909612.7 669516027.1 621202372.6 403893554.6 810670500.6
4-Acetamido-2-amino-6-nitrotoluene 7348765.436 8039773.489 10247953.36 6397604.521 11711156.19 12265211.6 13700486.5 5756304.898 11238977.93 11523727.98 5413779.915 5771760.652
4-Fluoro-?-pyrrolidinobutiophenone 20346019.91 23914891.1 30024774.46 31340238.08 26886477.64 24251764.45 19967208.6 22462322.92 30603230.53 31674339.33 27330792.34 33481072.48
"(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one" 9560865.589 12534131.76 11687534.8 16262410.05 10949758.45 9190279.029 12289108.72 11722573.98 10310687.63 11375891.11 8924139.462 11770661.37
N5-Ethyl-L-glutamine 6148781.719 7457805.272 5315430.136 6642574.133 12549179.86 3637297.106 7103594.631 6062181.86 5493027.788 3374513.131 6842425.636 7903142.515
Ectoine 5938952.649 6468614.232 5102108.11 7524738.612 9646469.697 3808710.767 6162670.184 5552651.637 6958341.746 4728816.711 6454392.027 6769145.374
Fructoselysine 23305154.19 29006881.54 26570236.62 29710067.71 36333695.29 17900965.81 25503811.98 26388675.01 30292560.01 31785019.6 27938013.21 25253302.21
Isoxanthopterin;2-Aminopteridine-4_7-diol 6049781.456 5187186.244 8151782.25 614429.1137 447145.1004 444118.4959 1930657.038 3654812.773 5759838.3 705701.8763 484965.4923 333870.9661
"1,2-DOCOSAHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE" 9474953.698 1055092.668 24070823.71 36759619.12 565993.506 3426097.235 42819060.75 16396161.51 27009641.41 10695237.03 2758473.338 384077.3794
Leu-arg 42146830.26 10383248.73 12651360.9 10713612.16 135223018.5 7512776.851 55941929.89 32837865.04 33404474.89 14880059.3 28153297.05 9058470.427
"N6,N6,N6-Trimethyl-L-lysine" 48131284.33 54921182.78 70517630.33 82876822.53 68353839.2 56928988.93 54967505.71 53332966.5 80278331.25 70546231 60968279.79 77959531.01
Butabarbital 380301.5943 338960.4458 80754.7884 109870.8293 1292592.008 243119.3026 210379.9369 325178.1603 276903.7645 246965.0818 335002.579 72093.02297
2'_3'-CyclicGMP 791808.9407 1921388.978 1744596.278 1302119.999 971943.0447 776417.2818 1093466.614 2394503.564 1969813.823 1282791.039 1158234.181 623644.9265
NP-015114 13248754.68 17451539.38 17774615.99 22524011.11 21448945.42 14961500.6 15772476.3 16191524.47 15957440.77 21427018.64 22553082.81 19402540.98
Secnidazole 2852593.736 3048728.145 5375746.871 4373074.01 2067326.503 7427551.589 5634313.123 2462589.62 3737379.305 4466261.454 3189710.529 7728160.384
N(alpha)-Benzyloxycarbonyl-L-leucine 8449162.625 12733743.31 13281487.36 21651538.07 21481012.49 11211637.16 9715975.689 11975944.26 11158734.89 17574204.74 17542424.68 12220810.05
valganciclovir 1959503.311 8758269.704 11075160.63 14879074.21 11792845.7 4289146.241 4865482.96 5426969.233 7021299.569 5829674.338 7657158.132 8083121.653
NP-003469 7655748.497 9606158.79 8422152.605 9124515.488 7618353.047 8998879.762 6897778.173 8900434.466 7006474.911 9764891.697 7322555.6 10427588.04
"(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-docosapentaenoate" 2389873.387 361855.4269 3677243.354 6700123.154 285848.0201 696720.0337 9887066.248 2089225.332 5335512.606 2870895.089 275277.9556 297607.3554
MFCD00153469 12816105.62 23096426.04 12351172.86 17417644.1 13258887.14 14226508.53 13979231.32 18955676.77 19000125.59 15975908.99 15656454.26 12446531.23
4-Amino-5-hydroxymethyl-2-methylpyrimidine 13446717.62 15753910.31 11475607.95 12026141.58 15194137.41 14902380.44 8263624.584 14099862.72 11795402.38 15422599.62 17975411.31 25070423.05
Val-Met 1700816.118 1044701.049 789813.5121 1151983.485 5087974.875 499476.629 1346397.205 1092888.425 1219564.898 1494643.631 927315.4191 788384.951
Hydrocotarnine 39727534.29 180476082.9 54810680.63 53134950.66 51933655.68 65408879.85 36926901.26 51549787.92 135586197.7 72170669.12 62769385.5 113440504.2
di(3-pyridyl) 5-(tert-butyl)isophthalate 1556125.172 1739958.192 2929290.215 5219864.88 4536475.984 2765800.156 2577071.568 1757730.562 3168017.98 7465613.858 2767831.358 3159503.027
Bicyclo Prostaglandin E2 2608537.955 2690175.785 2729541.684 6236751.359 8369332.093 7027196.539 1689325.199 1689688.397 4170126.965 5610255.511 2702314.907 16341860.42
Pyrrole 10997332.97 12602923.98 13908905.92 19928855.73 22136674.61 16308061.12 11259884.72 9561506.581 11818773.24 18791565.97 22314177 18001918.49
Threonine 81931501.49 98279995.78 242407997.7 101409167.3 59419169.77 109839884.6 100677264.5 112370522.9 113199621.3 121825922.1 98168454.25 83543161.82
TBTC 375414.4125 378491.1379 311805.5991 212457.7087 399721.4123 318482.0127 480170.2527 388503.3229 304003.1078 263508.7862 350041.1572 298871.0835
tranexamic acid 1449919.507 1228232.857 1263339.86 2441303.027 2839669.957 1880628.632 1360398.622 1635054.144 1234627.765 2135497.356 3140159.451 2420850.623
Methionylphenylalanine 15058771.43 8568856.029 7017916.513 9134294.171 21142146.93 7095268.232 13603444.67 12925612.76 10426642.77 12897923.03 13695982.6 6049914.803
Levamisole 34461712.31 1975429.717 127842318.7 57078598.61 41612045.96 85530089.42 114908316.8 66421529.54 108380845 114553408.3 66755982.24 1739320.474
5-Methoxybenzimidazole 32330886.44 39440616.47 32397384.59 26192996.09 23949587.87 34236119.1 46897941.89 28995239.86 33546211.49 47573537.86 22133803.65 24975014.74
Dimethylaminopropionylphenothiazine 52513724.47 65384580.03 62465398.17 52810990.09 53176176.15 73592367.75 30222775.25 51047701.14 98168535.48 72791725.63 47088781.82 60097780.73
"1-{[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol" 1109683.817 3923023.45 4959815.576 7679846.403 818950.2387 1540994.545 6328489.279 4047822.133 2814625.877 5842936.659 582649.9627 2361054.929
"4-Cyano-N-[(1R,9S)-11-(2-naphthoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide" 32810519.37 37474343.33 37462950.51 21941794.22 8950596.981 28899833.53 47499279.23 44565609.31 44708228.7 19582821.77 8522529.607 33378246.04
Hexanoylcarnitine 2533122.56 4653038.058 4279882.311 5174070.133 4944640.387 3979273.921 4212053.612 3851556.509 3376865.448 4253853.544 3965919.325 4438113.27
Mebendazole 2999999.195 4172843.865 5123929.282 2985338.421 2653767.515 7750914.347 2521699.813 3029045.56 6484985.743 9977087.712 3984556.466 3356361.203
"4,8-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one" 2176796.852 5619909.784 3488393.238 17953169.36 20014082.77 17222183.68 2775656.029 4533851.627 2620071.869 12574874.98 14108618.26 17026081.35
Leu-Val 14593613.29 16901160.92 24366446.31 30224162.08 32719455.81 19139276.06 15014399.31 16018520.76 22813859.32 26318674.26 26780983.11 21697440
3-hydroxyoctanoylcarnitine 568751.4489 1187300.095 897469.6147 1108478.347 328074.208 718807.8191 1360099.499 978819.0461 897891.0077 592542.6624 460577.2893 766531.6399
Maleamate 27653761.17 19440317.03 21662640.16 19903757.13 18717050.55 28651157.52 11701806.27 27194088.66 32195485.44 36900585.89 19991046.15 18424990.69
sn-glycero-3-Phosphocholine 6912272178 7330060371 7696169926 7202429777 6918748307 6011725902 5962648840 6698381922 7696562942 7189128385 6263859738 7651579993
"2-[(3S)-1-(Cyclohexylmethyl)-3-pyrrolidinyl]-5-(1-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole" 234634391.3 350283274.7 294370191.3 320159513.2 282343379.5 217095575.4 273130142.8 263599203 333989874.8 254824035.6 223518223.4 428755891.6
4-Aminopyridine 12002991.9 14446388.92 14884559.67 19090689.89 20168753.12 16602796.61 12692774.85 11555105.96 13981607.26 19864701.64 19703108.42 19858036.72
Glucose 1-phosphate 45407547.91 53912025.24 30568697.78 35923891.26 38338898.11 27293316.33 34512884.29 40687589.59 32494443.11 40989323.34 33175920.31 37487473.62
(E)-4-hydroxyphenylacetaldehydeoxime 3514006.992 5390534.299 3907027.556 4162538.47 4586689.797 3921063.482 5185676.87 2532882.123 4963475.514 2316225.035 7542600.402 3469051.326
2-Aminoacetophenone;O-Acetylaniline 2051843.191 2611108.558 942645.0194 1811135.257 2680678.093 1281888.403 2435876.152 1160618.972 1171296.143 2401618.961 2308969.268 2511066.011
Cotinine 2051843.191 2611108.558 942645.0194 1811135.257 2680678.093 1281888.403 2435876.152 1160618.972 1171296.143 2401618.961 2308969.268 2511066.011
"2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine" 17177159.32 19717651.9 24708054.93 28194887.64 28511066.48 14535429.51 20295547.06 18493450.1 23636318.08 26449074.26 24474429.55 21045723.16
met-val 7045453.309 5328670.684 4229138.154 4589861.733 34510173.26 2628769.64 7544310.811 5897507.837 4822954.893 5603778.9 7000683.624 4167114.17
(-)-Salsoline 2095670.839 651398.8512 5940151.357 799721.128 2500320.361 1600221.607 1299562.292 2095471.673 5026705.957 2855267.793 1235819.377 1047968.94
3-Methylhistidine 109038739.5 110941885.1 100831495.3 228831291.6 292271176.6 134945056.4 105692824.7 86197407.4 104245038.7 214920558.5 247960284.5 158510877.6
3-Aminopropane-1-sulfonic acid 330090.1005 681906.0097 409442.5808 547096.8739 706126.2673 452684.4394 598665.0105 396395.6006 435571.8526 567741.0396 608554.2978 566896.0615
β-D-Ribofuranosylcreatine 10580159.76 15137123.36 10587812.52 18672692.82 11045241.32 7782676.93 12415068.91 13567343.98 10682719.02 17229450.26 10601637.2 10414792.25
[Similar to: ARH; ?Mass: -178.0605 Da] 3661741.278 3449146.328 4553698.628 18125781.42 24060897.51 11987234.39 2802513.242 3172280.169 3546451.065 17622651.97 16696307.59 14873657.13
Istamycin C1 21456706.62 9062928.842 12392074.88 14169673.97 16989365.94 12485912.39 11246582.75 10549484.88 30360571.66 20593155.02 5269239.764 12335913.88
"2-mercapto-4,6-dimethylnicotinonitrile" 475769318 643025948.6 440978290.1 339509878.3 471332394.4 567563834.2 408898645 543108957.2 537889547.9 890202781.4 394999823.6 213120326.6
2-Methylhippuricacid 19046102.61 20099863.07 35057548.76 33751446.32 28722230.97 26443640.22 20290641.56 29457406.99 24889186.29 36148526.99 27594335.11 28010710.37
Ovothiol A 58015282.06 66082187.88 64318706.56 64147002.75 57900490.86 49017188.04 68618258.66 68902248.5 63278954.48 68719047.78 59535708.32 29846750.82
cys-val 23027.31501 22921.93896 23302.79406 9600345.688 5374534.839 2937872.222 35775.72796 26094.40362 151186.1671 155720.0314 2804337.311 3572531.981
D-Pipecolicacid 21243282.38 24060975.76 22020843.5 70266293.02 58809828.7 37906337.73 21180571.33 20799310.25 21398186.09 56966105.98 46574033.45 47166188.39
5-Nitro-o-toluidine 5166786.718 5963406.289 7210260.058 9964098.324 11061843.64 7354099.089 5782217.008 4884332.899 5693007.135 10107408.79 9931863.862 8751587.45
6-Methylindole 4566692.798 4610156.406 4050282.454 4833832.498 4624000.775 3429263.517 3278323.372 4493365.932 4509763.61 4235645.369 4822597.819 4339702.391
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol 2892473.408 2883476.548 3647544.705 11641235.47 13213402.36 7730304.239 3092850.903 2245607.493 3241953.647 8533137.528 11859544.12 9150221.038
Trigonelline 579546664.1 501527451.3 679182451.8 1973765607 2328326509 1348336112 567784041.8 463638701.1 652269559.1 1490694573 1990032949 1459937154
NP-012972 4559217.82 3385390.034 5095358.237 13587773.63 16339887.33 8555291.423 4683237.514 2941461.694 4334276.425 12378575.2 14181788.29 8723171.38
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate 44201149.99 57718085.73 58777242.61 37571400.47 36270826.25 31074555.79 44105824.8 54734910.07 54995742.27 39125190.56 32821921.64 30743598.54
Leucyltryptophan 22074995.8 16945871.32 12473980.04 11453476.07 38151348.87 12342751.13 16923412.02 18645749.92 16981500.3 13284323.59 20184638.99 13409217.71
delta-Guanidinovalericacid 960709.3989 750440.1177 817158.1854 1816702.502 1359684.76 1239397.691 891016.4738 698858.7087 782943.6681 1559561.867 1347746.249 1451997.369
Troxipide 7075765.38 6085745.537 4713937.593 5976461.008 33579217.53 2419486.579 11719055.98 7439018.208 10295069.74 6966483.578 7305896.932 3545031.144
Val-Leu 37864451.95 18456638.86 14406566.63 16695732.44 145478578.9 11786471.92 45374220.21 21963940.6 36061392.32 28047862.82 38865116.3 12451167.36
Alanyltryptophan 2071296.576 1111895.063 843942.6839 1032289.463 6506645.843 812369.0578 1802032.529 1572433.809 1935643.689 1211121.589 1851466.526 1298461.329
Benzocaine 67497218.16 73800895.2 58054640.16 114324672.4 125359524.9 78693103.17 68714029.39 67165874.68 57070708.81 98511593.59 108421052.2 95772094.39
DL-Serine 40115105.97 43203195.99 34385332.23 48887391.47 43354350.37 36521632.29 35858676.01 34055246.47 37859744.74 44005778.6 45082651.14 46103744.3
Acetyl-L-carnitine 491966116.9 556460395.9 579830195.3 467833986.1 337203187.6 427638728.9 670670508 516163904.8 526896488.8 409413792.9 299540826.1 407354476.3
H-DL-MET-DL-MET-OH 2720603.127 1096831.41 797160.2977 1009631.989 8422167.415 487258.0089 3691299.957 1616334.492 1492642.31 1267779.972 2329889.519 654091.9391
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 13605607.87 16224277.37 18863861.98 25229521.23 30163371.82 19510379.67 13789662.04 12493837.08 16909992.38 27054983.39 27231414.54 23506639.06
N-[1-(4-methoxy-2-oxo-2H-pyran-6-yl)-2-methylbutyl]acetamide 8853838.738 20336702.64 17013375.87 14984261.3 12052618.83 5364331.438 9435979.539 19098540.31 24654625.52 8812874.492 5751918.291 18449375.23
Dihydrothymine 238565419 340950568.8 298688783.3 1032290956 876161328.7 301302668 278258424.6 311324924 483924429.2 1037548464 310630243.7 343090736.5
EGTA 4087938.869 3912846.429 3687093.001 2618512.846 2185201.895 3893931.882 5703288.345 4389496.403 2262140.585 2294049.329 3023711.382 4101412.457
(+/-)-Gingerol 6650614.867 5321522.721 6477977.235 8638472.73 3680478.775 6801557.456 2917513.879 3937347.989 16543684.62 2997614.907 5844929.644 10704005.15
alpha-methylstyrene 77756154.77 34132966.27 53886901.13 32654658.28 26060356.25 54181283.8 25528324.56 55776588.32 63132566.52 56024336.24 22339573.51 77207639.9
sn-glycero-3-Phosphoethanolamine 127043818.9 140174860.6 155006027 169370545.6 151641830.9 132526399.5 127300502.9 120127659 150637170.5 154368880.7 138243046.4 177521770.1
Capryloylglycine 2335081.378 2670063.333 1222693.559 1709965.259 1876542.051 2586796.582 1798118.069 1701777.034 2843280.517 2198452.711 1657364.801 1714610.594
3-Amino-2-naphthoic acid 39431469.04 54652328.23 60033517.32 61676927.85 70935963.65 52021602.42 42139158.94 61273733.87 46309057.75 69168396.3 76157580.39 52922034.9
carglumic acid 775159.6651 243946.1857 834460.679 1755451.338 1904656.515 580118.3086 1109981.749 786081.0132 765213.0025 944127.7949 1157278.726 583249.2321
MFCD00042898 133700.1788 81439.29848 572580.0551 158397.0347 103958.721 99933.70328 167618.4344 47689.02306 174743.6426 561429.1968 114578.9136 73501.76688
Guanosine 380313437.5 434889688.3 452948717.9 472365912.5 444748232.4 445182719.4 418038232.6 413084008.7 488975742.3 444135666.6 391697176.4 457897728.9
Dinophysistoxin-1 9881866.238 1953817.124 27740494.65 34950183.12 585370.0395 5150245.386 50610472.12 16561041.37 25525017.23 10781632.42 3861569.409 155596.0641
3-(3_4-Dihydroxypyridin-1-yl)-L-alanine 2226963.974 2699752.244 1553980.708 1731975.073 5197006.54 1250470.862 2844915.425 2229990.376 1460311.933 1300587.161 2359332.321 3003600.83
4-phenylsemicarbazide 130348609.3 142366572.2 150870355.8 165586911.3 142021.7842 180563774.7 228943.4112 146601719.4 176092984.9 208960229.2 168952243.9 210852413.7
4-Oxocyclohexanecarboxylate 5141628.096 3557453.326 1819264.824 1790400.458 1506156.114 2162112.413 1854335.932 1360812.648 4836679.845 1414325.182 3457337.779 4144309.845
DL-Tryptophan 463526839.3 489460876.2 471369739.8 552867974.5 565498670.4 466539943.3 415297972.3 489245259.9 516422475.4 534219159.8 592870281.3 492219670.8
Benserazide 676086.3564 814620.3052 1321721.055 1074559.55 1092513.032 962195.4745 724110.5697 1053616.681 1273484.335 850828.817 984885.8312 1108089.19
Methylimidazoleacetic acid 12038966.65 8036811.157 8650505.758 39011087.03 44537932.95 22132398.62 11891414.47 8883302.17 10300166.55 37164211.4 37682116.92 28232613.48
L-Indospicine 9759405.919 10321623.17 9350280.938 14710724.15 14847570.65 16979694.48 11276090.91 9989418.367 9207680.781 12291727.54 14157437.48 21612814.23
N-Acetyl-L-carnosine 686010.8425 518051.7535 334166.101 364956.1101 1618591.252 158098.2834 546423.9322 401447.0704 478597.735 451480.9629 514735.2098 560353.8206
dinotefuran 36971.65276 36624.34401 43947.25981 77779.40765 120492.581 26581.97344 40684.50022 34883.031 59572.56804 58428.22848 90847.58979 39123.43698
Linamarin 4840054.303 6023333.408 6633306.773 9027792.003 8061430.392 7112565.679 5003465.853 5968034.98 6246959.698 7259417.645 7988238.982 8624775.547
"2-methyl-3-(2-thienyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole" 505060.2354 471426.44 244306.6804 268690.1903 725528.6277 217239.8621 264458.7872 354693.3268 445569.0585 429396.6659 321123.9055 481757.8029
Carbocysteine 426439.5976 2569966.028 3522806.981 2669235.903 1752881.419 721115.9434 605708.5945 1454154.905 1800012.044 479639.3759 561751.6579 46034528.75
MFCD00020424 10618485.5 6142357.332 9438276.455 19316416.39 46348736.09 4781111.118 18590568.28 10867519.61 16734923.18 14105588.56 10382051.86 6339198.914
Catechol;1_2-Dihydroxybenzene 3595994.604 5331683.169 3895025.396 4515313.678 9759666.126 3934703.386 5208905.54 2528697.915 4939693.214 2338307.791 7566804.88 9938359.315
"N,N-Dimethyl-N-phenylurea" 980297.7687 1040767.596 1258333.16 1496983.111 1712695.726 1061253.671 1198554.414 1292544.204 1559891.939 1181317.598 954185.405 1222997.756
Pyrovalerone 1990887.526 13169379.79 10620065.23 3688690.681 2413466.4 8945182.037 2042820.216 10312941.19 13833436.19 3063521.887 2490636.328 10524401.15
3-BHA 12915687.08 15685821.86 9129413.917 10007280.69 12976141.29 14752043.69 11444170.71 12205297.63 20633354.05 12930181.49 9502646.114 10535794.24
"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline" 3823711.309 4160396.273 4192327.154 6969444.505 6118660.698 3343008.423 3992255.636 3657723.43 4560542.502 5919489.071 5176652.648 4454718.063
2-Aminoacrylate 3849856.419 4608412.745 3607717.883 4505303.206 4142529.211 4374769.681 3646859.985 4319367.057 3826650.466 4656460.574 4115792.961 4460034.936
1-myristoyl-sn-glycerol 2878552.529 5207261.335 3776580.599 3204123.041 3624948.138 4791399.456 4360490.42 4448124.846 4663856.233 3197265.424 3056603.051 3455296.79
DINP 3863008.54 4498042.104 3055192.002 4645054.266 1924629.891 3391443.52 4683526.809 1739221.755 5057586.399 2926656.971 2581015.425 4900241.428
glycidyl oleate 2658061.096 609538.9128 5676443.019 8346543.83 716355.2051 1725964.244 12445853.42 1608224.851 1035318.965 8015789.173 823629.1387 601904.5676
L-Hypoglycin 967642.3396 1881076.055 1723811.69 1541344.042 1791926.875 2140696.802 2061378.372 922915.0547 3153781.577 1676388.652 1448065.771 1223829.821
cys-gln 2241027.507 753557.1523 312227.7277 369081.8694 4089933.948 935348.8155 2173482.679 1426641.627 870169.3664 1055261.86 2748318.556 106503.7492
L-Tyrosine 3016537.812 3410194.161 2621736.404 4344964.82 5075201.358 3673349.516 2511560.585 3049559.033 2694257.569 4488325.542 4824267.658 4886094.019
N-Acetyl-?-D-glucosamine 40040180.39 40780516.41 43925315.69 44139023.95 33753562.68 37750785.69 33154007.45 44070125.7 36922647.5 54910919.85 41184521.37 32722949.8
lycopsamine 1106095.941 1877610.777 1663496.402 1391219.538 1065838.561 1104652.511 1353672.214 2002635.772 1744231.418 1184004.713 952513.5872 1047753.944
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Calc. MW m/z RT [min] Area (Max.)
D-Ala-D-Ala 160.08466 168.4192467 4.043 30083853.12
His-Ser 242.101195 263.62173 8.128 10341357.68
Arg-Trp 360.19034 361.19762 6.447 24582675.86
Ala-Pro(Alanyl-Proline) 186.100235 280.157555 3.671 4027879.621
N2-(D-1-Carboxyethyl)-L-lysine 218.1264067 219.1337033 3.717 29650061.34
ile-his 268.153115 269.160395 6.439 30473455.45
2-Hydroxy-N-(2-hydroxyethyl)propionamide 133.073855 134.081135 3.662 12601827.68
1-Aminocyclopropane-1-carboxylate 101.04787 118.068205 3.658 80752948.9
1-Methyladenine 149.07003 150.07731 4.34 33663938.17
Gynocardin 303.09538 304.10262 4.183 1386973.217
N2-Acetyl-L-aminoadipate 203.07918 204.08646 8.031 6151185.661
UDP-N-acetylglucosamine 607.08076 608.08802 8.029 3061450.495
Phosphonomycin 138.00791 139.01531 6.95 4207508.883
Valyl-4-hydroxyproline 230.12648 231.13382 3.781 580546.7644
"4-cyclopropyl-6-methoxy-1,3,5-triazin-2-amine" 145.572185 146.57944 3.66 7649714.048
2-Methylcholine 117.1156 118.12277 3.385 13778188.95
Guanine 151.049235 152.056515 4.18 1519798355
Levetiracetam 170.10529 256.165215 4.294 15409742.29
Secogalioside 420.12633 421.13363 4.162 2991306.342
L-(+)-Citrulline 186.08842 187.095685 6.836 1197791377
L(-)-Pipecolinic acid 129.07888 130.08623 8.059 79214836.92
Coformycin 284.11163 285.1189 8.034 15056934.15
2-(3-Carboxy-3-aminopropyl)-L-histidine 256.11677 257.12405 7.926 8412425.238
Xanthosine 284.07524 296.07348 3.841 23450046.92
D-O-Phosphoserine 185.00876 186.01604 8.118 25050854.47
Salsolinol 179.09442 180.10169 1.687 38372170.4
L-serine phosphoethanolamine 228.05084 229.05813 8.118 146373512.5
Hypoxanthine 136.03836 137.04564 4.098 3744587164
Inosine 268.08034 269.087615 4.096 877665901.6
N-Amidino-L-glutamate 189.07477 190.08203 7.501 1676176.721
Histidylglycine 212.09067 213.09794 8.252 7565400.221
Aceclidine 169.11009 170.11737 0.935 38258480.56
8-Amino-7-oxononanoate 187.12063 188.12794 0.935 9322569.803
Nicotianamine 303.14259 304.14987 5.547 5672779.273
Eglumetad 185.06864 186.07591 8.036 2291494.489
N5-(L-1-Carboxyethyl)-L-ornithine 204.1108167 205.1181167 3.922 6854901.449
4-Hydroxy-2-butynal 84.021365 146.54336 4.091 2049466.523
Carnosine 226.10626 227.11354 8.033 7485461.597
Gabexate 321.16756 385.18242 5.062 2723898.069
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid 175.04792 198.03712 5.855 38239530.32
5-L-Glutamyl-taurine 254.05689 255.06415 7.215 16949533.44
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one" 244.1056 245.11287 6.793 12031047.81
Saccharopine 276.13179 277.13906 8.332 3311333.902
L-Glutamic acid 147.05301 148.060245 6.829 1550150297
1-Pyrroline-4-hydroxy-2-carboxylate 129.042535 147.07631 7.984 12824171.99
2_6-Diaminoheptanedioicacid 190.09514 191.10242 4.151 96686332.64
Crotonic acid 94.5504 104.070905 5.86 2976057163
Xanthine 152.03327 153.040545 3.393 127839498.3
"4-phenyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one" 215.04679 216.05412 5.036 1830485.89
"N(6),N(6)-Dimethyladenine" 163.08568 164.09296 3.964 3052535.372
L-Lysine 146.10541 147.11265 7.984 202219984
Betaine 117.07904 118.08634 5.743 22237716065
lys-leu 259.18928 260.19656 6.911 30838496.37
ethyl 4-amino-2-[(3-nitro-2-pyridyl)thio]pyrimidine-5-carboxylate 321.0471 322.05438 4.999 54987576.44
Imetit 170.06255 171.069825 6.85 18418166.74
Teneligliptin 426.22208 427.22938 5.144 1826228.651
Asparagine 123.54017 124.54756 6.828 27266179.96
eugenol sulfate 244.04084 245.04812 6.13 1967196.393
[Similar to: N-Acetylneuraminic acid; ?Mass: -22.1724 Da] 286.93354 287.94092 7.611 157385.9356
"3-Hydroxy-2,4,5-pyridinetrimethanol" 185.06864 186.07592 5.23 6973868.998
N-Acetyl-beta-D-glucosaminylamine 220.10567 221.11295 4.561 4340903.988
Epinephrine(OrL-Adrenaline) 183.0893733 172.0896033 0.678 15657062800
S-Adenosylmethionine 398.13674 399.14401 8.792 45430120.14
"2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose" 162.08893 388.19354 6.998 2217039.537
"5,7-dihydroxy-2-phenyl-4H-chromen-4-one" 254.05527 255.06254 5.426 12277465.18
Guanidinosuccinic acid 175.05838 176.06566 5.014 3433350.17
Lys-phe 293.17352 294.18084 6.734 5751280.113
2-Phenylethanol 122.07316 123.08051 0.741 48772746.93
allylcysteine 161.0508567 162.0581367 3.813 78344659.64
(R)-3-hydroxybutyrylcarnitine 247.14164 248.14892 5.949 121759595.9
"2-Amino-9,10-epoxy-8-oxodecanoic acid" 215.11544 248.14893 5.947 121759595.9
[FAoxo_amino(6:0)]3-oxo-5S-amino-hexanoicacid 145.073805 146.081045 1.553 48986364.33
Urocanic acid 97.01629 139.05008 2.408 58830889.19
Tolycaine 278.1626 279.16988 4.088 157140040.7
Neopterin 253.08072 254.088 5.086 70224550.76
3-Hydroxycyclohexanone 114.06826 115.0755 0.769 16078075.9
Gabapentin 171.12574 172.13302 2.228 13759836.28
7-Methylguanosine 297.10691 298.11419 3.605 9445643.994
"[Similar to: 2-[(4-chlorophenyl)sulfonyl]-N,N-dimethylacetamide; ?Mass: 38.1713 Da]" 299.19398 300.20126 1.378 55169590.95
Acetylcholine 145.1101167 146.1173933 3.225 983611598.5
thr-arg 275.15899 276.16627 8.091 9769393.306
L-Tyrosine methyl ester 195.08935 196.09663 2.917 12345470.97
"2',4',11-trioxaspiro[tricyclo[4.4.1.0Âa,â¶]undecane-2,3'-tricyclo[7.3.1.0âµ,ÂaÂl]tridecane]-1'(12'),3,5',7',8,9'(13'),10'-heptaene-5,7,10-triol" 325.57377 337.57159 6.064 4884649.092
mebutamate 232.14201 233.14931 3.665 24421523.12
N-Ribosylnicotinamide 254.0899 255.09717 5.524 7288568.449
gln-asn 260.111715 261.11903 6.714 21106789.87
PEG-4 194.11521 195.12249 0.966 289920121.8
Medroxalol 372.1679 373.17518 0.694 100365012.2
"LYSINOALANINE, (S,R)-" 233.13724 234.14458 8.456 4183675.014
3-Hydroxy-2-methyl-4-pyrone 126.03151 127.03902 7.509 2942783.715
NP-005146 256.10551 257.11279 2.738 68727085.26
Creatine 131.0694033 132.0766833 6.2 23799670958
met-enkephalin 573.22491 574.23265 4.715 2296382.542
ser-arg 261.14334 262.15063 8.299 25978854.08
Pyridoxamine 5-phosphate 248.0534 249.06068 4.591 4934449.392
diflumidone 311.04239 312.04983 6.057 109141.9443
THTA 146.03996 164.07379 2.327 26112171.62
Bethanidine 177.12644 178.13372 2.404 82522879.56
L-Histidine 155.069325 156.0766 8.218 18712712557
Pantetheine 278.12957 279.13683 0.949 15391878.72
L(-)-Carnitine 161.10495 162.11223 6.436 9038778556
EQH 412.16996 413.17725 6.678 2664946.592
1-Nitrosopiperidine 114.07949 115.08676 8.021 5353529.969
Metanephrine 197.10494 180.10174 3.698 9221044.929
D-Phenylalanine 165.07883 166.086105 1.351 195568470.2
D-(+)-Pyroglutamic Acid 129.0425 147.07626 7.498 70425366.58
"6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one" 208.06525 209.07253 5.86 126240639
1_2_4-Trimethylbenzene 120.09401 121.10127 0.753 14254777.86
L-gamma-Glutamyl-L-leucine 260.13693 261.14423 5.322 1164410.744
Ser-Ser 192.07442 193.08178 7.425 18347610.85
(R)-3-Amino-2-methylpropanoate 103.06372 104.0709367 3.552 72975477.94
Piperidine 85.089385 122.62293 3.78 66702996.07
2_2'-Iminodipropanoate 161.06867 162.075955 5.637 15049073.41
Methylglyoxal 72.02108 162.07593 5.636 3566885.365
Bluensidine 264.10582 265.1131 5.802 7161293.041
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL 225.11103 226.11831 5.645 108235.0096
trans-3-Indoleacrylic acid 120.7160567 180.74072 4.7 1441304928
Oseltamivir 312.20614 313.21342 5.423 1600316.473
Hypotaurine 109.02004 110.02729 6.123 5293728.801
2-Methyl-6-oxohepta-2_4-dienal 140.08367 141.09081 0.754 15245934.77
NPYR 100.06403 101.0713 6.67 53822832.83
2-methylbutyrylcarnitine 245.16235 246.16963 4.201 100222864.9
PLK 356.24194 179.12827 8.576 50640695.78
chavicol 134.07304 135.080325 0.711 27806058.21
[FA(18:2)]9Z_11E-octadecadienoicacid 280.23964 281.247 0.699 3257112.082
NLK 188.11588 189.12316 6.474 41865693.4
"Uracil - C13,N15" 115.02486 116.03214 1.47 64703134.97
4-Dimethylaminoantipyrine 231.13281 232.14009 8.29 10413466.82
Pyridoxamine 168.0885 169.09578 7.456 29122427.94
Aspartyl-L-proline 230.09003 231.0973 6.847 12123586.79
Threonylglutamine 247.11653 231.09727 6.857 12123586.79
Elaeokanine C 211.15694 212.16421 0.81 35030705.85
7-Methylguanine 165.06492 166.0722 3.625 5346752.803
DL-Arginine-6C13 180.13151 181.13879 7.752 4952866609
Taurine 125.0147 126.021985 4.465 533685122.4
1-Methylguanine 165.06493 166.0722 3.355 23195281.54
3-Methylhistamine 96.0671 117.58774 4.702 1862951804
Pro-Hyp 228.11068 229.11799 6.022 769844.1983
beta-Glycerophosphoricacid 172.01355 173.02084 7.005 107033223.2
S-Formylglutathione 335.07946 336.08673 7.351 6326149.672
Imagabalin 173.141455 174.148725 2.05 18795258.6
Carnosine(beta-alanyl-L-histidine) 226.1063 227.11358 5.988 6363410.052
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate 158.05773 159.06501 0.68 20545570.66
AJ6475000 149.99854 168.03237 4.492 53536900.31
arg-leu 287.19533 288.20261 6.768 8077141.139
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol 219.08522 220.09257 7.523 5945791.251
Allopurinol 136.0384033 137.0456833 2.974 21013708774
beta-Alanyl-L-arginine 245.14845 246.15573 8.03 58813443.11
4-Methyl-5-thiazoleethanol 143.04037 144.04765 0.81 91008883.88
N-Undecanoylglycine 243.18308 244.19038 0.8 108056537.6
Methyl-3-aminobenzoate 114.536875 115.54434 0.686 32735071.97
Bemegride 155.09448 156.10178 0.935 7479465.512
1-Oleoylglycerophosphocholine 521.34749 522.354765 3.906 307994685.9
Cytidine 5'-monophosphate (hydrate) 323.05134 324.05863 8.261 4291367.049
2-amino-3-({[1-(dimethylamino)-1H-pyrrol-2-yl]methylidene}amino)but-2-enedinitrile 140.53423 150.054795 0.695 851746639.3
[Similar to: 3-Methylhistamine; ?Mass: 46.0035 Da] 171.09883 172.1061 4.703 5244400177
"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine" 219.06167 220.06896 6.339 394476165.2
DD9275000 132.0686867 133.0759767 0.634 664330663.2
Phenylalanylproline 262.13135 263.13866 4.924 2568431.292
Oxibendazole 249.11067 250.11794 0.658 140462961.1
"5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one" 220.06674 221.07402 0.78 40151387.46
Nicotinamide 1-oxide 138.04511 139.05238 2.992 24461847.81
Maraniol 204.07833 222.11217 0.677 100654725.9
"N-{[(2R,4S,5R)-5-Ethyl-1-azabicyclo[2.2.2]oct-2-yl]methyl}-2-furamide" 244.15331 245.16059 5.93 26451343.4
2-Docosahexaenoyl glycerol 402.27632 420.31012 0.684 4790696.986
asn-pro 229.10604 230.11333 7.036 2501351.962
Glutarylcarnitine 275.1365 276.14378 6.141 28121039.16
DL-Arginine 174.111515 175.118795 7.751 1366288989
Cytosine 111.04328 156.3918867 3.926 142042456.5
3-Guanidinopropanoate 131.06943 132.0767 7.496 227556448.4
5-Phosphonooxy-L-lysine 242.06645 243.07373 8.116 193550931.5
2-Amino-4-methylpyrimidine 104.807585 105.8148825 6.312 2011307575
"7-methyl-3-nitroimidazo[1,2-a]pyridine" 177.05123 178.05851 8.39 90572747.42
2-(alpha-D-Galactosyl)-sn-glycerol3-phosphate 334.06585 335.07315 7.928 1094620.155
Ergothioneine;Thiolhistidine-betaine 229.08818 230.09554 5.983 4602638.076
Cytarabine 243.08519 244.0925 4.78 78266672.78
3-Butyn-1-al 68.02637 69.03378 4.936 232776.7329
"2,4,6-triaminotoluene" 137.095235 138.10249 5.501 4784667.753
Gly-Pro(Glycylproline) 172.08465 190.11844 4.825 1266126.986
DL-Serine-13C3 108.05292 109.06019 6.656 150445248.5
"N1-(3-Pyridylmethyl)-3-(3,4-dichlorophenyl)acrylamide" 306.03621 307.04348 5.328 3246107.847
N^5^-formyl-N^5^-hydroxy-L-ornithine 176.079525 177.08683 6.853 29790558.62
3-Methylsulfolene 132.02444 133.03178 5.335 6518219.347
Zearalenone 318.14633 319.15358 5.017 516871.2783
1_2-beta-D-Glucuronosyl-D-glucuronate 370.07342 371.0807 2.832 15358871.68
1-Linoleoylglycerophosphocholine 519.33307 520.33913 3.95 20814540.97
PEG n6 282.1674 300.20123 0.976 142992814.4
Selsun 111.88867 112.89594 5.331 4115678.428
8-DEMETHYL MEIQX 199.08646 200.09373 6.311 58556618.78
N-Adenylylanthranilate 466.10163 467.10891 4.676 1431658.15
D-Proline 115.06351 116.07079 5.865 308555133.8
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine" 214.095105 231.115485 5.544 4033125.885
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine 243.08513 244.0924 7.516 1630808.367
Tyrosylalanine 167.574095 168.5813 3.654 25957493.87
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" 206.09003 207.09734 5.031 32585944.58
8'-Hydroxyabscisate 280.13066 281.13793 0.71 18816875.63
"2,5-Dimethyl-4-ethoxy-3(2H)-furanone" 156.07839 157.08572 0.795 8455377.146
3-Amino-2-piperidinone 114.0795 115.08676 6.833 3734238.722
"lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)" 525.284865 526.29215 3.442 60844459.72
"3-Hydroxy-5, 8-tetradecadiencarnitine" 383.26667 384.27394 3.719 510557.5954
Nitrosoguvacoline 170.06888 171.07626 6.126 1780369.932
L-Glutaminyl-L-proline 243.12161 244.12889 6.942 15709376.9
5-Methyldeoxycytidine 241.10598 242.11326 6.026 1392105.56
"2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one" 170.7472033 171.4265867 3.654 19548471.12
threonylphenylalanine 266.12626 267.13356 5.293 1313917.361
Deoxycytidine 227.090285 228.097565 3.931 188186780.8
3-(Pyrazol-1-yl)-L-alanine 155.06936 156.07664 6.312 231889671.6
4-Nitroaniline 138.04283 156.07666 6.314 231889671.6
Furfural;Furan-2-carbaldehyde 96.02153 97.02881 7.476 3349439.032
2-(4-Hydroxyphenyl)ethanol(Tyrosol) 138.06793 139.07521 0.758 14725498.75
2-[(5-chloro-3-pyridyl)oxy]-5-(1H-pyrrol-1-yl)pyridine 271.05409 272.06135 6.055 4201569.502
Leucylproline 217.8905575 229.1544675 5.253 181334563.8
3-Mercapto-2-butanol 106.04545 107.0528 0.916 12742958.39
Indane 118.07821 119.08549 0.709 47118562.54
RI2735000 154.09916 155.10644 0.763 20871103.07
Acetyl-?-methylcholine 159.12579 160.13306 5.867 484346844.9
4-Acetamidobenzoic acid 179.0585875 184.32251 0.695 1083355348
Pirbuterol 240.14704 241.15432 6.025 99337405.32
quizalofop 344.05663 367.04586 5.855 2637137.091
2-Methylthiazolidine 103.045495 155.575275 5.031 5147287.801
his-met 286.10952 287.11679 7.207 2844018.21
2_5-Dioxopiperazine 114.04309 115.05037 3.66 1060934.897
3-Amino-3-(4-hydroxyphenyl)propanoate 181.07377 182.08105 0.711 34398597.05
(S)-4-Hydroxymandelonitrile 149.04753 182.08102 0.707 34398597.05
2_3_5-Trihydroxytoluene 140.04719 182.08102 0.703 34398597.05
N-Butyryl-L-homoserinelactone 171.08924 172.09651 0.915 3661921.652
"2,4-dihydroxyheptadec-16-ynyl acetate" 326.2452 327.25248 0.695 5329690.845
N-Caffeoylputrescine 250.1314 251.13867 6.925 1935905.952
apronalide 184.12102 185.1283 3.895 2406927.393
Cytidine 5'-diphosphocholine 366.08006 489.113995 9.024 18129789.27
Choline 103.1000067 104.1072833 4.473 20178978099
6-Acetamido-3-aminohexanoate 188.11586 189.12315 6.14 3406703.801
2-Ethyl-2-phenylmalonamide 206.10527 207.11255 0.68 44752703.74
afegostat 147.08935 148.09664 5.849 6038133.772
1-Methyladenosine 281.11196 282.11926 5.394 1637350.11
Hexylamine 101.12073 102.128 3.249 13992810441
Imidazole-4-acetaldehyde 110.04788 111.0554 6.313 2045978.84
D-Raffinose 458.18626 522.20209 7.477 8543232.405
Butylbutyrate 144.11503 145.12215 0.712 4673022.82
"N-{4-[(2R,3R)-3-(Hydroxymethyl)-4-methyl-5-oxo-2-morpholinyl]phenyl}-2-methylbenzamide" 376.13788 377.14514 6.899 15672168.2
N-Tridecanoylglycine 271.21428 272.22157 0.779 12595070.72
1-Palmitoylglycerophosphocholine 495.33176 496.33901 4.062 297077987.4
Tyramineglucuronide 313.11467 314.12195 4.088 1856088.277
1-Cyclohexenecarboxylic Acid 126.06793 168.10174 3.581 3111296.541
1-Deoxy-D-altro-heptulose7-phosphate 274.04492 275.05218 7.512 54968382.65
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol" 177.09995 178.107245 4.83 2548991.774
Iminoerythrose4-phosphate 199.02436 200.03164 8.113 13652167.49
N1-Acetylspermidine 187.1683 188.17557 7.538 9278601.749
2-Ethyl-5-methylfuran 110.07322 111.08066 0.763 11846466.57
N-lauroylglycine 257.19874 258.206025 0.711 12949666.83
"2,3,4,5,6-Pentahydroxy-N-(2-hydroxyethyl)hexanamide" 239.10152 240.10879 5.048 2513542.449
6-Amino-9H-purine-9-propanoic acid 207.07536 240.10884 5.044 2513542.449
Eugenol;4-Allylguaiacol 164.08359 165.09085 0.881 8941655.45
[FAamino(5:0)]2S-amino-pentanoicacid 117.07918 118.086425 0.988 57461327.88
Porphyrin 310.12075 311.12813 6.103 132266.9715
2-Oxindole 133.05255 134.06 0.678 5947645.658
L-(-)-Methionine 71.03706 72.04504 5.343 1051445.028
(Z)-thiofanox 218.109395 219.11667 6.875 5221018.514
N-Acetyl-L-phenylalanine 207.08927 208.09655 0.696 1978828266
DL-Phenylalanine-6C13 171.09894 172.10622 0.934 85749451.85
Botrydial 310.17746 311.18472 0.72 7284341.096
1-Amino-1-deoxy-scyllo-inositol4-phosphate 259.04538 260.05268 7.684 1831756.087
(S)-Nicotine 162.116 366.26661 4.599 1723586.137
"2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphoethanolamine" 503.30302 526.29227 3.719 35309200.28
[FA(20:4)]17R_18S-epoxy-5Z_8Z_11Z_14Z-eicosatetraenoicacid 318.219 301.21571 0.703 4783875.72
[Similar to: 2-[3-chloro-2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoic acid; ?Mass: 10.2677 Da] 392.3132 410.34702 0.713 11773677.38
Butenylcarnitine 229.13116 230.13844 5.217 19623388.54
"1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine" 567.33187 568.33915 3.871 69390707.13
Hydroxyhexanoycarnitine 275.172915 276.180195 5.006 11607405.98
CU5774000 152.08355 153.090845 0.72 61610665.33
Dimefox 154.0677 155.07498 5.338 4698136.143
D-2-Amino-hexano-6-lactam 128.09484 161.12832 6.753 16626359.09
L-Carnitinamide 160.1210167 161.12829 6.744 260995967.7
DOG 344.2557 345.26315 0.726 1269062.595
Tetramethylene sulfoxide 104.02989 105.03716 0.857 58092055.48
(2R_4S)-2_4-Diaminopentanoate 132.09003 133.09713 6.843 1643621.903
6-methyltetrahydropterin 181.09627 182.10355 2.865 38148913.49
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate 182.09414 183.10144 0.75 46310514.06
N-Acetyl-L-citrulline 217.10602 218.1133 4.715 27497977.65
(2S)-3-Hydroxy-2-(octanoyloxy)propyl decanoate 372.28693 355.28363 0.705 36567410.31
CDP-ethanolamine 446.05983 447.06704 8.264 3358817.317
Promegestone 326.22401 327.23128 0.703 19340475.99
"(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime" 197.09018 198.09746 0.799 12388020723
anacardic acid 348.2658 349.27308 0.669 13497760.33
Nicotinamide 122.04805 123.05533 0.958 5183838743
Metronidazole 171.06419 172.07147 7.076 12471867.79
Isoleucine - 6C13 137.11458 138.12186 5.182 8134403969
1-Deoxy-L-mannitol 166.08396 189.07316 3.226 53196422.44
Propionylcarnitine 217.13122 218.1385 5.334 23461555.67
"3,4-Methylenesebacic acid" 226.12016 227.12739 0.767 9634036.647
"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione" 225.111055 226.11833 6.103 48137797.88
3-Mercapto-3-methylbutan-1-ol 120.06099 121.06826 0.835 149600405.5
246I1D7TDL 207.16199 240.19553 0.789 4421951.366
L-Cystine 240.02352 241.03079 8.555 42060273.22
epsilon-(gamma-Glutamyl)-lysine 275.14768 276.15502 4.147 990171.4807
Hexatriyne 74.01574 92.04968 0.679 4304188.758
Platelet-activating factor 523.36309 524.37034 4.03 38796226.45
Methionylleucine 262.13473 263.14201 4.377 17197174.81
asn-val 231.12164 232.12895 4.825 2231158.262
(S)-4-Amino-5-oxopentanoate 131.05822 132.0655 6.453 2822478.739
"5-[(4-methoxybenzyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione" 275.01542 276.0227 8.529 8007763.965
KJ9800000 398.24242 399.2497 0.663 127759112.7
1-heptadecanoyl-sn-glycero-3-phosphocholine 509.34746 510.35473 4.046 9912754.227
streptonigrin 506.14309 507.15037 4.787 307648.825
Monoolein 356.29204 357.29929 0.723 39652599.55
2-(1-benzofuran-2-yl)-4H-chromen-4-one 262.06615 263.07342 6.051 10759908.97
Anthranilic acid 137.04753 138.0548 0.856 904008506.9
3-Dehydroxycarnitine 145.11015 146.11743 2.191 89482863.82
sulnidazole 258.07843 259.08571 7.446 24494460.65
(3R)-beta-Leucine 131.094582 132.101862 4.002 898143782.9
Ecgonine 185.10501 186.11232 5.253 9365477.73
Bis(4-ethylbenzylidene)sorbitol 305.157145 306.163975 0.709 327273129.2
metominostrobin 284.1156 285.12288 0.693 230487325.5
N-Acetyl-L-histidine 197.0797967 198.0870733 6.313 19568558209
NP-015145 249.07223 250.07953 6.054 21856079.24
L-Glutathione (reduced) 307.08335 308.09063 7.49 14104253.91
(2S)-2-Amino-8-hydroxyoctanoic acid 175.120705 176.12797 3.876 15651243.07
DL-Dipalmitoylphosphatidylcholine 733.56132 734.568585 3.387 95274385.75
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 759.57703 760.584295 3.326 320813158.7
Naphthalen-2-amine 143.0734 144.08069 4.561 3514207.067
2-[(5Z)-5-tetradecenyl]cyclobutanone 264.24487 265.25218 0.684 5877876.22
1-hexadecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine 773.59267 774.59996 3.546 7419033.985
US4550000 137.0587333 159.41683 6.313 612006597.1
BX9286000 309.16832 310.1756 6.673 19616483.58
PC(o-16:1(9Z)/20:0) 773.62916 774.63644 3.612 17771716.21
Valylvaline 216.1471 217.15448 5.007 786290.9355
P-DMEA 169.05035 152.04707 5.432 597670.7523
Muramic acid 219.07394 220.08131 7.483 280062.0541
1-Oleoyl-2-Stearoyl-sn-Glycero-3-Phosphocholine 787.60824 788.61551 3.574 60577961.92
Glycerophosphoglycerol 246.05027 247.05757 5.336 2244555.325
Cholinesulfate 183.0564 184.06369 5.221 4207529.257
2-(Methylthio)ethanol 92.03002 93.0373 0.965 28636829.71
"3-[6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol" 234.08479 257.07402 5.007 9487406.373
Adenine 135.0544 136.06167 2.585 4370139960
Phosphonoacetaldehyde 123.99234 124.99962 7.334 25013265.04
Leucyltyrosine 294.15756 295.16486 4.559 16136514.53
N-Acetyl-L-methionine 191.06141 192.06868 2.139 66727034.1
Phenazone 188.09476 189.10204 0.752 6198526.188
Acadesine 258.09612 259.10341 3.602 4743634.976
1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine 761.59385 762.60112 3.66 6435146.37
Pantothenicacid(VitaminB5) 219.1104267 220.1177133 2.408 1698837867
"(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-Pentahydroxy-12,16-dimethyl-2-icosanone" 404.31297 387.30968 0.777 9979762.764
1-palmitoylglycerol;MAG(16:0) 330.27641 331.28369 0.697 47432008.84
LysoPC(P-18:0) 507.36819 508.37547 4.074 3231736.417
(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate 413.31365 414.32096 3.68 345462.5293
Stachydrine 143.0944933 155.4527967 6.688 287040233.4
spinacine 167.06924 335.14557 7.516 534888.8844
(S)-Methylmalonatesemialdehyde 102.03186 120.0656 7.49 4900688.143
N-[(2S)-2-Hydroxypropanoyl]methionine 221.0719 222.0792 4.795 7133041.56
Palmitoylcarnitine 399.33426 400.34153 3.244 7752832.619
?-Lapachone 242.09176 243.09904 5.427 4894242.967
"(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate" 240.17218 258.20599 0.714 4436162.397
Butyryl-L-carnitine 231.14676 232.15404 4.75 70518590.46
2-Mercaptoethanol 78.01441 79.02169 1.044 49577025296
val-arg 273.1796 274.18688 7.487 47068048.42
Monostearin 358.30765 359.31491 0.695 28850933.47
PC 785.59291 786.60013 3.477 11025816.91
5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE 663.10823 664.11553 7.982 5267934.149
hercynine 197.116245 198.12352 5.633 6349626.154
EDDA 176.07952 177.08684 7.559 415812.3459
gamma-Glutamyl-gamma-aminobutyraldehyde 216.11074 217.11804 5.643 997615.8642
Glycylglutamine 203.09044 204.09773 6.979 8132708.599
Dexamisole 204.0719 205.07917 0.705 4006222888
Acetohydroxamic acid 75.03263 76.03991 6.457 133693753.6
Zalcitabine 211.0954 212.1026733 5.848 13003959466
L-Cystathionine 222.06715 223.07443 8.353 11020805.58
L-Threonine 110.54509 120.065635 6.463 266754126.7
Lotaustralin 261.1209 262.12818 7.084 750973.7922
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid 212.14101 213.1483 3.773 634033.7595
1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol 600.32657 583.32331 4.427 2782634.387
?-Lactose 359.142065 360.149335 6.504 9945497.763
D-myo-Inositol1_2-cyclicphosphate 242.01894 243.02628 7.357 5593890.714
4-Butyloxazole 125.08407 126.0914 7.812 24687986.79
1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion 745.56132 746.56877 3.272 6228903.605
D-Carnitine 145.091975 162.112355 5.925 95672074.94
Adenosine 267.09631 268.10359 2.843 2949896420
Palmitoyl ethanolamide 290.768665 291.77598 0.715 60137595.31
"1,2-DOCOSAHEXANOYL-SN-GLYCERO-3-PHOSPHOSERINE" 879.50396 880.51126 3.3 35973287.27
"2-({2-[(1,3-Dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}sulfanyl)acetic acid" 243.07157 244.07884 5.131 8306607.224
"N~6~,N~6~-Dimethyllysine"
S-Adenosylhomocysteine 384.12096 385.12824 6.655 35673712.58
O-adipoylcarnitine 289.15194 290.15922 0.75 13025989.64
Bis(2-ethylhexyl)adipate 370.30756 371.31484 0.646 20607279.27
"2,3-Dimethylquinoxaline" 158.08426 159.09154 4.558 10064175.97
"(2E)-5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid" 340.20341 341.21068 0.938 5420447.125
Styrene 104.06265 122.09648 0.756 2037085295
N1-(4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden)-2-chloroaniline 292.07651 293.08379 6.687 5629001.044
[Similar to: N1-pyrazin-2-yl-4-chlorobenzamide; ?Mass: 5.1057 Da] 238.14127 239.14856 0.971 263314463.1
J42942UVUN 179.06923 180.07659 7.442 1279248.368
Guanylurea 85.02793 103.06174 4.02 7502499.408
"ethyl 2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]acetate" 255.06013 267.058385 4.831 21365695.51
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose 265.11571 266.12298 6.722 5806021.383
DL-Glutamine 146.069 147.07623 6.667 3853062457
(S)-Carnitine 161.10501 203.13888 6.141 7441357.043
L-MethionineS-oxide 165.04583 166.05311 6.85 15066001.4
(2R_3S)-2_3-Dimethylmalate 162.05257 325.11237 6.503 2487473.356
N-Acetylornithine 174.10029 175.10757 6.619 12540361.57
2-Hexenoylcarnitine 257.16242 258.16969 3.752 13864454.69
3-Methylcrotonylglycine 157.073665 158.08094 1.782 483641179
Cyclohex-2-enone 96.05794 97.0652 7.149 763518.1374
Methionylserine 236.08276 237.09005 5.985 1845357.29
"3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-octahydro-1H-indene-4-carboxylic acid" 292.163 293.17028 7.027 3331365.072
Oleoylethanolamide 325.2975 326.30478 0.711 13335009.65
Diisodecyl phthalate 446.33886 447.34614 0.644 6264903.073
1-Palmitoyl-2-hydroxy-sn-glycero-3-PE 453.28503 454.29211 3.882 2448031.907
"[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ?Mass: -57.7707 Da]" 484.35057 243.18256 4.64 63782118.3
[Similar to: ARH; ?Mass: -137.0850 Da] 245.12274 491.25275 7.989 2150866.45
PEG n10 475.29856 476.30584 1.018 14873467.96
MFCD00025555 202.1316 203.13888 5.839 52988307.74
3-hydroxy-2-methyl-1H-quinolin-4-one 175.06306 208.09655 0.718 1978828266
4-Undecylbenzenesulfonic acid 312.17568 313.18312 5.198 6023024.015
Trp-Phe 351.15777 352.16505 3.72 11674986.58
Sildenafil 474.20257 475.20908 7.766 832771.6631
Glu-Gly 204.07453 205.08181 7.499 5298294.535
"PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))" 779.54557 780.55271 3.459 15556764.16
D-(-)-Aspartic acid 133.03745 134.04471 7.606 239639839.2
"N-{(2S,3R,4E)-3-Hydroxy-1-[(3-O-sulfo-beta-D-threo-hexopyranosyl)oxy]-4-octadecen-2-yl}icosanamide" 835.58736 836.59463 5.435 478643.2832
(S)-2-Acetolactate 132.04228 133.04949 5.09 425215.8118
4-Indolecarbaldehyde 145.05263 146.05991 4.561 8864417.704
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0420 Da] 387.24622 388.2535 0.991 31442560.85
HO-dPEG8-OH 370.21966 388.25348 0.991 31442560.85
Xanthoxin;Methoxsalen 250.15648 251.16377 0.762 22974375.67
Pentyl isothiocyanate 129.06066 276.15501 6.814 2403046.993
"2,6-Diamino-7-hydroxynonanedioic acid" 234.12121 276.15502 6.824 2403046.993
Myristamide 227.22467 228.23195 1.374 27240487.05
Acetonecyanohydrin 85.05302 118.08643 0.977 22848210
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid 258.12131 259.12859 6.087 930309.6552
prinoxodan 258.11134 259.11861 3.413 31137494.65
"3,5-Dimethyl-1-phenylpyrazole" 172.0999 173.10718 0.845 144311688.7
PEG n7 326.19358 344.2274 0.984 74035146.23
Asparaginyl-4-hydroxyproline 245.10078 263.13461 7.463 7040749.679
"3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione" 154.07407 155.08134 6.745 21816452.52
Proclavaminicacid 202.09512 203.10243 5.031 3970936.801
PEG n11 519.32474 520.33201 1.036 9143237.403
Quwenzhi 215.15186 216.15911 0.855 8894724.396
11-Aminoundecanoic acid 201.17259 202.17987 3.948 766160793.6
4-Acetamido-2-amino-6-nitrotoluene 209.07973 210.08699 0.769 11807168.69
4-Fluoro-?-pyrrolidinobutiophenone 235.14167 236.14894 6.238 30549858.14
"(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one" 214.13165 215.13892 6.357 16569301.48
N5-Ethyl-L-glutamine 174.10033 175.1076 3.796 12970180.33
Ectoine 142.07406 159.09445 3.792 21290906.94
Fructoselysine 308.15787 309.16515 8.675 37613918.19
Isoxanthopterin;2-Aminopteridine-4_7-diol 179.0441 180.05138 4.229 6975677.372
"1,2-DOCOSAHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE" 835.51402 836.52132 2.991 35847681.31
Leu-arg 287.19531 288.20259 6.949 140182823.5
"N6,N6,N6-Trimethyl-L-lysine" 188.15228 189.15956 8.632 80695782.53
Butabarbital 212.11585 213.12315 6.108 1353305.377
2'_3'-CyclicGMP 345.04906 346.05633 6.652 1582365.148
NP-015114 185.58402 262.12811 6.535 43981390.21
Secnidazole 185.07983 186.08715 7.008 6092056.064
N(alpha)-Benzyloxycarbonyl-L-leucine 265.13101 266.13828 4.149 21468056.77
valganciclovir 354.16459 355.17187 2.449 14432983.45
NP-003469 296.02688 297.03416 7.513 8849225.234
"(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-docosapentaenoate" 789.53002 790.53719 0.963 6539581.824
MFCD00153469 229.16748 230.1748 0.826 18496467.15
4-Amino-5-hydroxymethyl-2-methylpyrimidine 139.07486 301.139 3.306 20075379.94
Val-Met 248.11917 249.12644 5.077 5380110.994
Hydrocotarnine 221.10487 222.11216 0.685 147483295.6
di(3-pyridyl) 5-(tert-butyl)isophthalate 376.1378 377.14506 3.813 5127801.315
Bicyclo Prostaglandin E2 374.20889 357.20561 0.94 12930907.03
Pyrrole 67.04232 109.07606 6.558 22341051.41
Threonine 119.05836 120.06564 3.569 415983568.5
TBTC 326.08259 327.08986 6.018 399048.5059
tranexamic acid 157.11015 158.11743 5.432 2777054.116
Methionylphenylalanine 296.11902 297.1263 4.197 23785265.35
Levamisole 204.07194 205.07922 1.245 110812116
5-Methoxybenzimidazole 148.06355 149.07082 0.903 31687332.8
Dimethylaminopropionylphenothiazine 298.11353 299.12081 0.708 73867230.49
"1-{[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol" 395.26663 396.27391 0.892 7294059.955
"4-Cyano-N-[(1R,9S)-11-(2-naphthoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide" 526.1503 527.15757 7.477 32268460.04
Hexanoylcarnitine 259.17803 260.1853 3.878 5016857.738
Mebendazole 295.09681 296.10409 0.697 5895534.227
"4,8-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one" 288.13164 289.13891 6.412 20041117.46
Leu-Val 230.16276 231.17004 7.045 32868377.88
3-hydroxyoctanoylcarnitine 303.20444 304.21138 4.271 1086006.338
Maleamate 115.027075 116.03439 7.611 57837736.95
sn-glycero-3-Phosphocholine 257.10241 258.10968 7.335 7377908874
"2-[(3S)-1-(Cyclohexylmethyl)-3-pyrrolidinyl]-5-(1-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole" 315.20413 316.21141 2.175 307415894.7
4-Aminopyridine 94.053275 95.06056 6.309 40432516.88
Glucose 1-phosphate 260.02939 261.03668 8.733 43341027.37
(E)-4-hydroxyphenylacetaldehydeoxime 151.0631 152.07035 0.924 5907160.944
2-Aminoacetophenone;O-Acetylaniline 135.06834 177.10215 3.801 2660289.256
Cotinine 176.09479 177.10207 3.797 2660289.256
"2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine" 240.12189 241.12917 8.3 27715103.36
met-val 248.11918 249.12647 5.271 36883702.47
(-)-Salsoline 193.11014 194.11742 3.752 5158547.172
3-Methylhistidine 169.08493 170.09221 8.333 603205706.8
3-Aminopropane-1-sulfonic acid 139.03022 140.0375 5.591 710792.5371
β-D-Ribofuranosylcreatine 263.11137 264.11865 6.669 36516262.23
[Similar to: ARH; ?Mass: -178.0605 Da] 204.14717 205.15447 7.649 24469018.42
Istamycin C1 431.27244 432.27971 1.003 22819953.56
"2-mercapto-4,6-dimethylnicotinonitrile" 164.04062 165.0479 0.778 520912987.1
2-Methylhippuricacid 193.07376 194.08104 0.87 32889680.05
Ovothiol A 201.05696 202.06424 7.477 62805003.25
cys-val 220.08794 221.09522 6.103 9357857.718
D-Pipecolicacid 129.07897 130.08624 6.05 68127134.48
5-Nitro-o-toluidine 152.05835 153.06563 6.557 11142997.23
6-Methylindole 114.04691 132.08073 4.559 4767292.59
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol 195.10066 196.10794 4.636 13194017.97
Trigonelline 137.04753 138.05481 4.651 2355265168
NP-012972 262.15253 263.15981 6.716 16170522.44
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate 261.15728 262.16456 5.796 50635064.57
Leucyltryptophan 317.17345 318.18073 4.013 43038101.16
delta-Guanidinovalericacid 159.100655 160.107935 5.334 3536814.508
Troxipide 294.15758 295.16486 4.8 34151740.7
Val-Leu 230.16276 231.17005 4.787 165656635
Alanyltryptophan 275.1266 276.13389 5.177 6584136.172
Benzocaine 143.09447 144.10174 5.657 132585317.7
DL-Serine 105.04245 106.05017 6.645 47675858.93
Acetyl-L-carnitine 203.11558 204.12285 5.88 497559546.1
H-DL-MET-DL-MET-OH 280.09114 281.09841 4.891 8390952.666
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine" 167.10567 168.11294 6.558 29833674.4
N-[1-(4-methoxy-2-oxo-2H-pyran-6-yl)-2-methylbutyl]acetamide 275.11883 276.1261 3.753 18173066.19
Dihydrothymine 128.05856 129.06584 6.452 1027770021
EGTA 380.14425 381.15177 4.71 3717292.416
(+/-)-Gingerol 294.1827 295.18996 0.728 12361080.66
alpha-methylstyrene 118.07823 119.08566 2.315 61099099.63
sn-glycero-3-Phosphoethanolamine 215.0556 216.06293 6.868 165124226.9
Capryloylglycine 201.13636 202.1436 0.895 2117724.408
3-Amino-2-naphthoic acid 187.06651 188.07379 0.87 70930468.53
carglumic acid 190.05872 191.066 7.304 1876132.419
MFCD00042898 872.68559 873.69287 11.507 491595.747
Guanosine 283.09121 284.0985 4.937 456182981.6
Dinophysistoxin-1 835.51375 836.52103 0.953 34017372.72
3-(3_4-Dihydroxypyridin-1-yl)-L-alanine 200.07942 218.11322 4.706 5317815.181
4-phenylsemicarbazide 151.07442 152.0817 6.313 176404764.1
4-Oxocyclohexanecarboxylate 142.06293 143.07019 0.743 3694903.61
DL-Tryptophan 204.08965 205.09694 4.56 576361791.9
Benserazide 257.10089 258.10817 5.052 1133022.638
Methylimidazoleacetic acid 140.05844 141.06572 6.372 44445680.35
L-Indospicine 173.1163 174.12358 4.963 17122159.15
N-Acetyl-L-carnosine 205.10602 247.13973 7.1 1584895.291
dinotefuran 202.1064 203.1137 5.935 120144.0627
Linamarin 247.10531 248.11263 7.403 9023437.183
"2-methyl-3-(2-thienyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole" 268.10563 269.11287 6.056 715029.9515
Carbocysteine 179.02503 180.03231 4.394 36172858.96
MFCD00020424 312.14686 313.15414 3.716 50947037.78
Catechol;1_2-Dihydroxybenzene 110.03677 152.07044 0.893 9734862.4
"N,N-Dimethyl-N-phenylurea" 164.09486 165.10213 3.78 1706751.457
Pyrovalerone 183.880215 246.1809 8.256 21347620.19
3-BHA 180.1148 198.14863 0.861 15276180.96
"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline" 282.13239 283.13967 6.893 6838960.868
2-Aminoacrylate 87.03196 88.03979 6.687 4407505.887
1-myristoyl-sn-glycerol 302.24506 335.27844 0.694 4177473.313
DINP 418.30746 419.31472 0.651 4544717.561
glycidyl oleate 338.28139 339.28859 0.662 9686140.958
L-Hypoglycin 141.07885 142.08616 0.942 2363361.352
cys-gln 249.07799 250.08531 6.869 4086840.892
L-Tyrosine 172.5605 173.56778 5.528 10200502.3
N-Acetyl-?-D-glucosamine 221.0897 244.07889 5.263 42003712.07
lycopsamine 299.17282 300.1801 4.349 1501733.869
METABOLITES_END
#END