#METABOLOMICS WORKBENCH sbhattacharya_20220308_115055 DATATRACK_ID:3117 STUDY_ID:ST002111 ANALYSIS_ID:AN003454 PROJECT_ID:PR001337
VERSION 1
CREATED_ON March 9, 2022, 10:42 pm
#PROJECT
PR:PROJECT_TITLE Metabolomics dataset of optogenetic axon regenerative mouse model post optic
PR:PROJECT_TITLE nerve crush
PR:PROJECT_SUMMARY This metabolite dataset was collected from bacterial channel rhodopsin
PR:PROJECT_SUMMARY expressing transgenic mouse models subjected to optic nerve crush (ONC) with
PR:PROJECT_SUMMARY subsequent stimulation with light (promoting regeneration) or non-stimulation
PR:PROJECT_SUMMARY (lacking axon regeneration). ONC retains retinal ganglion cells within the
PR:PROJECT_SUMMARY retina, while degenerating axons. In transgenic bacterial channel rhodopsin
PR:PROJECT_SUMMARY expressing cells, light stimulation promotes regeneration. Genetically matched
PR:PROJECT_SUMMARY wild-type uninjured optic nerves, or control transgenic mice, were also
PR:PROJECT_SUMMARY analyzed. Metabolites were carefully extracted from finely minced optic nerve
PR:PROJECT_SUMMARY tissue using a solvent system (initial separation using 1:1 Methanol and H2O and
PR:PROJECT_SUMMARY second extraction using 8:1:1 of Acetonitrile:Acetone:Methanol). Untargeted
PR:PROJECT_SUMMARY liquid chromatography-mass spectrometry (LC-MS/MS) profiling was performed using
PR:PROJECT_SUMMARY fractionation on a Vanquish Horizon Binary UHPLC. Subsequent analyses were
PR:PROJECT_SUMMARY performed on an inline coupled Q-Exactive Orbitrap instrument. Metabolites were
PR:PROJECT_SUMMARY identified using Compound DiscovererTM software. Statistical analysis was
PR:PROJECT_SUMMARY performed using MetaboAnalyst 5.0.
PR:INSTITUTE University of Miami
PR:DEPARTMENT Ophthalmology
PR:LAST_NAME Bhattacharya
PR:FIRST_NAME Sanjoy K.
PR:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
PR:EMAIL sbhattacharya@med.miami.edu
PR:PHONE (305) 482-4103
#STUDY
ST:STUDY_TITLE Metabolomics dataset of optogenetic axon regenerative mouse model post optic
ST:STUDY_TITLE nerve crush
ST:STUDY_SUMMARY This metabolite dataset was collected from bacterial channel rhodopsin
ST:STUDY_SUMMARY expressing transgenic mouse models subjected to optic nerve crush (ONC) with
ST:STUDY_SUMMARY subsequent stimulation with light (promoting regeneration) or non-stimulation
ST:STUDY_SUMMARY (lacking axon regeneration). ONC retains retinal ganglion cells within the
ST:STUDY_SUMMARY retina, while degenerating axons. In transgenic bacterial channel rhodopsin
ST:STUDY_SUMMARY expressing cells, light stimulation promotes regeneration. Genetically matched
ST:STUDY_SUMMARY wild-type uninjured optic nerves, or control transgenic mice, were also
ST:STUDY_SUMMARY analyzed. Metabolites were carefully extracted from finely minced optic nerve
ST:STUDY_SUMMARY tissue using a solvent system (initial separation using 1:1 Methanol and H2O and
ST:STUDY_SUMMARY second extraction using 8:1:1 of Acetonitrile:Acetone:Methanol). Untargeted
ST:STUDY_SUMMARY liquid chromatography-mass spectrometry (LC-MS/MS) profiling was performed using
ST:STUDY_SUMMARY fractionation on a Vanquish Horizon Binary UHPLC. Subsequent analyses were
ST:STUDY_SUMMARY performed on an inline coupled Q-Exactive Orbitrap instrument. Metabolites were
ST:STUDY_SUMMARY identified using Compound DiscovererTM software. Statistical analysis was
ST:STUDY_SUMMARY performed using MetaboAnalyst 5.0.
ST:INSTITUTE University of Miami
ST:DEPARTMENT Ophthalmology
ST:LAST_NAME Bhattacharya
ST:FIRST_NAME Sanjoy K.
ST:ADDRESS 1638 NW 10th Avenue, Room 706-A, Miami, FL 33136
ST:EMAIL sbhattacharya@med.miami.edu
ST:PHONE (305) 482-4103
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Mus musculus
SU:TAXONOMY_ID 10090
#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 - ChR_1WPC_NS_POS_(1) Factor:ChR 1WPC NS RAW_FILE_NAME=ChR_1WPC_NS_POS_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_NS_POS_(2) Factor:ChR 1WPC NS RAW_FILE_NAME=ChR_1WPC_NS_POS_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_NS_POS_(3) Factor:ChR 1WPC NS RAW_FILE_NAME=ChR_1WPC_NS_POS_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_PS_POS_(1) Factor:ChR 1WPC PS RAW_FILE_NAME=ChR_1WPC_PS_POS_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_PS_POS_(2) Factor:ChR 1WPC PS RAW_FILE_NAME=ChR_1WPC_PS_POS_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_PS_POS_(3) Factor:ChR 1WPC PS RAW_FILE_NAME=ChR_1WPC_PS_POS_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_NS_POS_(1) Factor:ChR 2WPC NS RAW_FILE_NAME=ChR_2WPC_NS_POS_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_NS_POS_(2) Factor:ChR 2WPC NS RAW_FILE_NAME=ChR_2WPC_NS_POS_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_NS_POS_(3) Factor:ChR 2WPC NS RAW_FILE_NAME=ChR_2WPC_NS_POS_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_PS_POS_(1) Factor:ChR 2WPC PS RAW_FILE_NAME=ChR_2WPC_PS_POS_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_PS_POS_(2) Factor:ChR 2WPC PS RAW_FILE_NAME=ChR_2WPC_PS_POS_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_PS_POS_(3) Factor:ChR 2WPC PS RAW_FILE_NAME=ChR_2WPC_PS_POS_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_POS_(1) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_POS_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_POS_(2) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_POS_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_POS_(3) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_POS_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_POS_(4) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_POS_(4).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_POS_(5) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_POS_(5).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_POS_(6) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_POS_(6).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_POS_(7) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_POS_(7).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_POS_(8) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_POS_(8).raw
SUBJECT_SAMPLE_FACTORS - WT_1WPC_NS_POS_(1) Factor:WT 1WPC NS RAW_FILE_NAME=WT_1WPC_NS_POS_(1).raw
SUBJECT_SAMPLE_FACTORS - WT_1WPC_NS_POS_(2) Factor:WT 1WPC NS RAW_FILE_NAME=WT_1WPC_NS_POS_(2).raw
SUBJECT_SAMPLE_FACTORS - WT_1WPC_NS_POS_(3) Factor:WT 1WPC NS RAW_FILE_NAME=WT_1WPC_NS_POS_(3).raw
SUBJECT_SAMPLE_FACTORS - WT_1WPC_NS_POS_(4) Factor:WT 1WPC NS RAW_FILE_NAME=WT_1WPC_NS_POS_(4).raw
SUBJECT_SAMPLE_FACTORS - WT_2WPC_NS_POS_(1) Factor:WT 2WPC NS RAW_FILE_NAME=WT_2WPC_NS_POS_(1).raw
SUBJECT_SAMPLE_FACTORS - WT_2WPC_NS_POS_(2) Factor:WT 2WPC NS RAW_FILE_NAME=WT_2WPC_NS_POS_(2).raw
SUBJECT_SAMPLE_FACTORS - WT_2WPC_NS_POS_(3) Factor:WT 2WPC NS RAW_FILE_NAME=WT_2WPC_NS_POS_(3).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_POS_(1) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_POS_(1).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_POS_(2) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_POS_(2).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_POS_(3) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_POS_(3).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_POS_(4) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_POS_(4).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_POS_(5) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_POS_(5).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_POS_(6) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_POS_(6).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_NS_NEG_(1) Factor:ChR 1WPC NS RAW_FILE_NAME=ChR_1WPC_NS_NEG_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_NS_NEG_(2) Factor:ChR 1WPC NS RAW_FILE_NAME=ChR_1WPC_NS_NEG_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_NS_NEG_(3) Factor:ChR 1WPC NS RAW_FILE_NAME=ChR_1WPC_NS_NEG_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_PS_NEG_(1) Factor:ChR 1WPC PS RAW_FILE_NAME=ChR_1WPC_PS_NEG_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_PS_NEG_(2) Factor:ChR 1WPC PS RAW_FILE_NAME=ChR_1WPC_PS_NEG_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_1WPC_PS_NEG_(3) Factor:ChR 1WPC PS RAW_FILE_NAME=ChR_1WPC_PS_NEG_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_NS_NEG_(1) Factor:ChR 2WPC NS RAW_FILE_NAME=ChR_2WPC_NS_NEG_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_NS_NEG_(2) Factor:ChR 2WPC NS RAW_FILE_NAME=ChR_2WPC_NS_NEG_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_NS_NEG_(3) Factor:ChR 2WPC NS RAW_FILE_NAME=ChR_2WPC_NS_NEG_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_PS_NEG_(1) Factor:ChR 2WPC PS RAW_FILE_NAME=ChR_2WPC_PS_NEG_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_PS_NEG_(2) Factor:ChR 2WPC PS RAW_FILE_NAME=ChR_2WPC_PS_NEG_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_2WPC_PS_NEG_(3) Factor:ChR 2WPC PS RAW_FILE_NAME=ChR_2WPC_PS_NEG_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_NEG_(1) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_NEG_(1).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_NEG_(2) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_NEG_(2).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_NEG_(3) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_NEG_(3).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_NEG_(4) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_NEG_(4).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_NEG_(5) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_NEG_(5).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_NEG_(6) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_NEG_(6).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_NEG_(7) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_NEG_(7).raw
SUBJECT_SAMPLE_FACTORS - ChR_NC_NS_NEG_(8) Factor:ChR NC NS RAW_FILE_NAME=ChR_NC_NS_NEG_(8).raw
SUBJECT_SAMPLE_FACTORS - WT_1WPC_NS_NEG_(1) Factor:WT 1WPC NS RAW_FILE_NAME=WT_1WPC_NS_NEG_(1).raw
SUBJECT_SAMPLE_FACTORS - WT_1WPC_NS_NEG_(2) Factor:WT 1WPC NS RAW_FILE_NAME=WT_1WPC_NS_NEG_(2).raw
SUBJECT_SAMPLE_FACTORS - WT_1WPC_NS_NEG_(3) Factor:WT 1WPC NS RAW_FILE_NAME=WT_1WPC_NS_NEG_(3).raw
SUBJECT_SAMPLE_FACTORS - WT_1WPC_NS_NEG_(4) Factor:WT 1WPC NS RAW_FILE_NAME=WT_1WPC_NS_NEG_(4).raw
SUBJECT_SAMPLE_FACTORS - WT_2WPC_NS_NEG_(1) Factor:WT 2WPC NS RAW_FILE_NAME=WT_2WPC_NS_NEG_(1).raw
SUBJECT_SAMPLE_FACTORS - WT_2WPC_NS_NEG_(2) Factor:WT 2WPC NS RAW_FILE_NAME=WT_2WPC_NS_NEG_(2).raw
SUBJECT_SAMPLE_FACTORS - WT_2WPC_NS_NEG_(3) Factor:WT 2WPC NS RAW_FILE_NAME=WT_2WPC_NS_NEG_(3).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_NEG_(1) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_NEG_(1).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_NEG_(2) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_NEG_(2).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_NEG_(3) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_NEG_(3).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_NEG_(4) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_NEG_(4).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_NEG_(5) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_NEG_(5).raw
SUBJECT_SAMPLE_FACTORS - WT_NC_NS_NEG_(6) Factor:WT NC NS RAW_FILE_NAME=WT_NC_NS_NEG_(6).raw
#COLLECTION
CO:COLLECTION_SUMMARY Three-month-old Thy1-Chr2-eYFP and C57BL6/J mice were anesthetized by
CO:COLLECTION_SUMMARY intraperitoneal injection of Ketamine/Xylazine cocktail. Before crush, eyes
CO:COLLECTION_SUMMARY received topical anesthesia using 0.5/% proparacaine. A 1 mm hole in the
CO:COLLECTION_SUMMARY superior-temporal conjunctiva was made, the muscle tissue was separated, and the
CO:COLLECTION_SUMMARY optic nerve was exposed. The optic nerve was then crushed using Dumont #5
CO:COLLECTION_SUMMARY forceps (Fine Science Tools, Foster City, CA, USA) at approximately 0.5-1 mm
CO:COLLECTION_SUMMARY behind the globe without damaging retinal vessels or affecting the blood supply.
CO:COLLECTION_SUMMARY Mice of either sex were randomly assigned into either the optogenetic
CO:COLLECTION_SUMMARY stimulation group or the control group. The mice in the optogenetic stimulation
CO:COLLECTION_SUMMARY group received blue light stimulation (~470 nm) at 1 HZ frequency while the mice
CO:COLLECTION_SUMMARY in the control group were kept in a normal 12h light/dark environment. The mice
CO:COLLECTION_SUMMARY were kept in the stimulated environment one or two weeks after crush according
CO:COLLECTION_SUMMARY to the experimental design.
CO:SAMPLE_TYPE Eye tissue
#TREATMENT
TR:TREATMENT_SUMMARY No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Optic nerves from three mice were pooled per condition prior to metabolite
SP:SAMPLEPREP_SUMMARY extraction. Untargeted metabolomics was performed and analyzed using
SP:SAMPLEPREP_SUMMARY high-performance liquid chromatography and mass spectrometry using a Q-Exactive
SP:SAMPLEPREP_SUMMARY Orbitrap instrument coupled with a Vanquish Horizon Binary UHPLC LC-MS system.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Positive Ion mode
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Thermo Accucore C18+ (100 mm x 2.1 mm, 1.5 μm)
#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 Metabolites were identified using Compound Discoverer 3.3 software. Protein
MS:MS_COMMENTS quantification was performed and resulting peak intensities were used to
MS:MS_COMMENTS quantify metabolite levels. Corrected peak intensities were imported to
MS:MS_COMMENTS MetaboAnalyst 5.0 for statistical analysis.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS μg/mL
MS_METABOLITE_DATA_START
Samples ChR_1WPC_NS_POS_(1) ChR_1WPC_NS_POS_(2) ChR_1WPC_NS_POS_(3) ChR_1WPC_PS_POS_(1) ChR_1WPC_PS_POS_(2) ChR_1WPC_PS_POS_(3) ChR_2WPC_NS_POS_(1) ChR_2WPC_NS_POS_(2) ChR_2WPC_NS_POS_(3) ChR_2WPC_PS_POS_(1) ChR_2WPC_PS_POS_(2) ChR_2WPC_PS_POS_(3) ChR_NC_NS_POS_(1) ChR_NC_NS_POS_(2) ChR_NC_NS_POS_(3) ChR_NC_NS_POS_(4) ChR_NC_NS_POS_(5) ChR_NC_NS_POS_(6) ChR_NC_NS_POS_(7) ChR_NC_NS_POS_(8) WT_1WPC_NS_POS_(1) WT_1WPC_NS_POS_(2) WT_1WPC_NS_POS_(3) WT_1WPC_NS_POS_(4) WT_2WPC_NS_POS_(1) WT_2WPC_NS_POS_(2) WT_2WPC_NS_POS_(3) WT_NC_NS_POS_(1) WT_NC_NS_POS_(2) WT_NC_NS_POS_(3) WT_NC_NS_POS_(4) WT_NC_NS_POS_(5) WT_NC_NS_POS_(6)
Factors Factor:ChR 1WPC NS Factor:ChR 1WPC NS Factor:ChR 1WPC NS Factor:ChR 1WPC PS Factor:ChR 1WPC PS Factor:ChR 1WPC PS Factor:ChR 2WPC NS Factor:ChR 2WPC NS Factor:ChR 2WPC NS Factor:ChR 2WPC PS Factor:ChR 2WPC PS Factor:ChR 2WPC PS Factor:ChR NC NS Factor:ChR NC NS Factor:ChR NC NS Factor:ChR NC NS Factor:ChR NC NS Factor:ChR NC NS Factor:ChR NC NS Factor:ChR NC NS Factor:WT 1WPC NS Factor:WT 1WPC NS Factor:WT 1WPC NS Factor:WT 1WPC NS Factor:WT 2WPC NS Factor:WT 2WPC NS Factor:WT 2WPC NS Factor:WT NC NS Factor:WT NC NS Factor:WT NC NS Factor:WT NC NS Factor:WT NC NS Factor:WT NC NS
(+)-Dizocilpine 580.4795738 222.9295584 707.7158824 616.6229536 737.0150755 4064.068862 193.4709822 364.678004 1016.674975 2717.796564 487.6608294 525.7088773 7795.570999 10374.43439 7437.517894 925.1402807 399.8322002 692.7397339 237.0663652 3889.003523 325.5356203 1022.539166 632.6333245 281.2575562 339.6344761 213.3760724 440.2369298 5888.668596 12226.33797 8436.73239 4635.068514 3434.640134 1647.040805
(+/-)-Eucalyptol 12235.06381 46901.70538 34943.77729 88289.81022 129482.666 83481.61959 46428.09717 56306.1625 71219.64802 311057.6745 102803.9617 151002.0926 166390.0034 62712.36706 71698.06462 85551.50043 114301.3552 59604.84173 47326.55672 64351.7651 75642.05817 99881.29539 63977.55551 62115.51086 520569.1734 42606.57043 416840.306 71478.73066 96843.34442 827107.91 99970.6807 106787.0244 44136.15965
(-)-threo-isodihomocitric acid 38771.60749 21199.31476 40773.91658 90296.39642 72468.74576 60196.23626 49073.73332 47577.30921 35939.05391 94292.46993 65569.83055 69138.23589 74753.56885 35118.33682 52889.10605 46474.03723 39990.33277 52315.77267 27347.02246 57468.66281 77444.34222 99011.8816 128678.8508 31286.3119 27015.17464 37704.95365 24232.86977 68496.94896 40749.96945 41649.32576 79556.58304 82057.96873 41916.46058
(1R,9S)-5-[(E)-2-(4-Chlorophenyl)vinyl]-11-(cyclohexylcarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one 750.5562521 1081.808502 859.1536104 35146.64472 48514.15132 31284.25131 1642.808437 5644.618685 3174.474278 15252.37211 6696.71657 6797.070223 10102.37462 20767.68561 11814.41778 8801.609206 6927.012845 1606.497551 1262.772155 1810.321382 1847.96947 3146.478548 48550.81203 6565.27447 7684.724961 9455.731842 4993.000158 1519.737894 5310.598719 23384.79315 2123.192352 7607.347924 4800.220569
(2E,2'E)-N,N'-1,4-Butanediylbis[3-(3,4-dihydroxyphenyl)acrylamide] 503357.2869 692470.2664 716818.6863 1595584.365 1976611.313 1852642.337 859333.5335 999925.558 991560.4632 4847234.16 1634587.882 2750094.32 2426677.015 1153615.386 1063502.903 1021207.06 1564073.013 1187759.246 1030749.986 1205801.378 1543512.896 1856341.456 1978962.964 1458446.017 966706.5179 757004.3201 915163.0482 1304701.519 2146573.33 1252582.351 1366829.32 952655.7602 710510.2699
(2S)-2-Piperazinecarboxamide 6548.949578 9005.188111 11008.24018 17920.05429 17717.53238 21860.77182 10072.7007 14236.36146 13558.9059 55611.60222 20162.9181 33684.02363 35057.42936 13079.07399 11206.24294 11032.17646 13295.90292 14404.131 11139.44235 18081.79943 15711.29169 22015.8191 29259.30747 14448.20244 10458.80771 9028.095076 13567.63742 16715.30394 23230.45197 14068.31321 18165.76555 15801.65785 10997.84672
(E)-p-coumaric acid 9760.12143 17721.16609 14511.55586 31944.99298 44133.35298 38829.09038 17900.20836 20490.05532 21431.74552 98367.26991 33097.58454 53161.17833 51839.51169 24853.25516 23339.99411 19365.28883 30416.16433 26769.93111 21530.92882 29188.73797 34596.41342 38256.49617 45850.09778 34172.49561 19693.21431 15320.84311 18877.63247 28868.14958 43228.70409 30820.1201 30625.81289 20634.29044 14255.08935
(R)-3-hydroxybutyrylcarnitine 4727.005622 10680.0826 6299.359335 16779.84992 12541.79588 11949.46218 8599.683331 14215.8065 9119.333171 44185.1784 13128.51276 17340.21726 34626.57541 5757.174758 8655.046233 10543.56473 8035.98437 6238.571777 4913.26178 11903.75323 13664.17635 16862.9533 22821.42066 6968.305977 8355.930046 8590.8121 9302.790294 8260.316379 23011.84328 9147.489663 8361.743127 13217.87006 9888.385582
.alpha.-Aminoadipic acid 67064.02999 66399.87064 60623.31858 71577.40056 88985.98572 66561.80764 73887.72363 98522.94914 69578.17498 211264.3666 71216.38763 89340.96951 145132.9341 26844.30129 64456.56614 45016.82686 95079.18119 107621.4729 60289.09703 57271.92871 76747.42374 92793.59407 148381.4597 43075.01275 36705.04028 69383.63104 40333.62313 83320.43859 71946.99424 51772.02317 79549.91952 115176.6592 57271.43056
1,4-Dimethyl-3-(2-thienyl)-1H-pyrazolo[3,4-b]pyridin-6-ol 574201.2406 466531.0504 527698.2185 327379.1578 326442.0456 335440.144 194085.926 865790.7951 474810.1158 3620248.564 859488.9578 1561097.658 1093235.532 212663.3806 351672.4322 624437.7525 185139.525 853876.7265 541942.8316 455492.9404 319733.3428 583553.005 530269.9511 28044.49154 198758.0569 463297.6866 324596.7167 250214.6366 59101.33292 275807.2376 674631.2517 811105.9195 291269.3276
1-Nitropyrene 8366.820913 1893.411902 17145.80257 17331.25726 18798.07504 41953.1288 12066.31188 16978.48971 22731.32534 60220.26732 28748.56522 64155.52006 43156.77336 18992.15517 2960.909302 14736.33306 23672.16114 17317.97694 18212.24449 18454.39009 22314.39572 21039.4042 25389.39906 20880.07133 11954.84216 10064.92143 14915.71204 17669.34516 26890.05953 17364.26231 20547.29437 14167.13329 11830.88121
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 77621.78673 69415.53877 32477.68784 158427.6946 140394.5699 156139.284 67691.14525 73266.54239 28384.84187 510986.9423 148552.2229 357527.7905 384584.2872 65839.85841 119051.6681 96476.45297 71906.99084 108352.0656 33645.95423 148072.4172 96546.46172 75902.8608 128164.5821 69981.2592 55940.82982 60088.89035 53509.13545 144598.3499 103205.7263 99691.32414 132848.3204 163590.1159 80348.53872
1-Pyridiniumylacetate 47608.63127 34806.08116 29970.61085 70146.82864 59719.77405 53136.61809 26679.92885 51001.22507 30628.28359 141546.9236 51753.68354 65271.51769 171047.2317 35148.80592 67510.86403 49415.41868 32038.02412 63009.38127 39791.06343 41287.62446 71497.68106 59712.57985 93017.41982 26616.7889 14733.97658 30084.9181 16580.59289 76490.6122 52841.60291 55429.7094 59593.9523 100590.7538 35864.97884
1728235 6281.143822 2435.433657 1958.947149 385853.8284 549515.6798 216814.0783 50234.86948 78127.97151 35828.9705 541401.3654 99112.27135 104131.0998 985610.501 22800.52815 275622.5718 67080.29785 428611.3892 3699.235931 9442.405155 7494.783513 15023.69429 4629.584003 9582.210041 13356.6974 241241.5408 199349.1734 104001.1062 32980.27939 4402.467004 9097.88006 10061.83719 158912.2076 24514.90418
2,2'-Iminodipropan-1-ol 340.8968288 528.7150991 3581.902259 4609.310185 21953.29912 12453.4569 7476.250738 688.3307461 565.8572588 2849.208438 908.2485365 1454.228232 1920.853641 661.8918238 752.1200957 614.2206894 757.9283902 702.6717692 3684.923355 729.353113 18335.33796 17339.02225 4653.393037 134303.6815 8056.221523 498.9843623 10377.0744 1652.822032 1704.01535 2764.983716 1482.371757 3169.918933 509.049857
2,3-Dihydroxypropyl stearate 120.1951518 149.4429646 98.40486708 4720.720063 10716.24679 3819.652344 1534.737225 1597.915987 1129.336933 7146.677389 1094.452732 1382.264902 9669.643294 859.7116658 3401.065476 1962.70649 10399.90258 229.8645493 178.334529 264.2299319 342.1455376 401.9122028 465.5469138 228.6997772 5567.740799 3366.294207 3490.436699 332.5711917 371.4347285 235.4320788 333.679602 930.2374093 219.0164199
2,3-Octadiene-5,7-diyn-1-ol 32049.22777 76071.758 41190.50675 76975.41202 67806.8038 59684.79569 45129.4134 80646.89061 48427.21138 252076.0147 99884.53772 105080.0636 156142.0061 23052.94721 37285.05301 36962.61939 29820.96569 29635.4696 21939.09714 63545.25987 87325.60441 100757.0926 174094.3476 36735.44015 33772.4344 66618.31901 38305.67015 42670.91555 46565.77798 42137.76056 53268.74237 76710.18235 42954.61294
2,5-Furandicarboxylic acid 10864.58932 6247.199438 5259.459699 2744.038772 1330.616851 859.761844 1072.534118 1431.523255 749.4105655 2154.890327 4026.00501 1496.009486 8519.445424 481.0420921 517.9900413 502.4339648 581.9341812 605.8551929 386.8208573 916.6469853 2725.697715 2589.340347 2754.232075 448.8724017 380.2278925 416.4796856 441.7755278 696.5167548 878.8128911 538.1495769 753.8489156 2016.999748 905.0671117
2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one 25639.45044 90885.38954 53491.70779 296347.1886 780880.4085 547139.2041 32808.58087 121502.1504 66750.9964 1117117.771 294480.9729 400524.1146 392319.4665 73314.61496 91324.48831 1754182.171 88622.81704 80758.65894 429610.4882 244332.6347 206455.9455 222535.7633 406639.2617 101251.2423 33284.10548 65387.31555 46686.86952 3430431.116 442395.3982 2400195.486 5068354.589 1147627.576 432635.9978
2-(2-Chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexanone 13025.3872 10000.85314 15565.35219 17532.16367 9159.759143 15204.92877 5047.003762 17495.73844 11485.22152 243325.2748 26562.09383 54963.1828 96774.47318 5526.902336 28911.38616 16828.28392 4949.113861 17105.97514 10063.66177 14470.00047 30089.54765 15412.39641 13065.82991 2214.014848 4134.898743 11029.79213 9005.512348 5897.696737 3246.657354 4867.969497 13598.6675 25509.23385 8005.742092
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 17594.61019 24920.87638 17582.76203 50688.98901 60755.45925 44912.82017 26027.46041 38209.9346 21142.80653 153781.8649 54657.91975 57108.05129 89278.83088 35996.10122 37455.91171 32087.26383 47945.27243 36197.54447 30008.07798 38555.36099 57519.89874 61356.71222 65214.95332 38780.29063 27627.66958 27716.34757 19181.81326 46429.21756 63656.64433 37967.26188 42576.87279 38234.63945 26375.02745
2-Amino-6-({4,5-dihydroxy-3-oxo-6-[(phosphonooxy)methyl]tetrahydro-2H-pyran-2-yl}amino)hexanoic acid 5613.488233 8215.00859 5435.579152 15922.26405 18886.77446 17422.77992 9353.2006 12238.66513 11202.61823 33729.5533 14307.68011 27598.30229 15155.4516 4766.75363 4521.908324 5202.44936 8524.729968 7087.231409 4365.498682 3847.769431 14455.84308 15504.74329 20726.58015 9228.445972 6389.118737 9703.390759 6528.264484 9191.536683 7116.560145 8991.468467 6735.297076 8239.187601 4593.333525
2-Furoic acid 7677.638438 10665.10994 7062.040746 16368.5003 4648.964535 11830.78897 12724.94327 12235.06556 9139.230546 12242.33138 16323.53791 4910.503601 27183.98931 5546.704678 9537.738647 9023.813803 11673.31558 16071.90637 6675.446717 5742.157889 5656.959369 26466.97143 25718.59774 3273.836665 11919.64835 10203.62371 6317.970592 10657.81593 19902.64956 11907.71069 15667.03006 15578.97482 4735.507924
2-methylbutyrylcarnitine 14687.8977 13767.3449 14461.35341 36546.33985 33158.68965 40683.94601 22558.71481 36570.21812 10491.50341 71679.88894 50981.86272 47770.00152 79021.23828 14439.09608 29232.70961 14764.18896 21400.15579 26308.1294 15238.02162 21762.33698 23861.75242 25667.06136 50126.23889 14009.67462 18183.75546 38434.64927 21265.97924 30468.2108 22866.78845 20636.28018 28869.52179 43709.74996 21935.02715
2-Methylthiazolidine 4888.313825 11059.48691 7981.376027 11260.36601 8026.771041 7869.031644 6587.417189 13908.09568 9089.84765 33621.20135 14400.9786 19256.73222 14393.53279 3039.483152 4298.66866 5634.13126 2981.971098 3128.006619 3262.622668 6127.817701 15923.48379 18378.22809 31487.4479 5678.730441 4705.989191 10205.58357 5686.847223 5582.903735 5463.726215 5580.128366 6035.345118 9268.360919 5372.903764
2-morpholinoacetic acid 395778.1528 662174.522 545511.6987 1115045.413 1626005.757 1411268.898 624080.1105 962080.8331 722704.2432 4032475.342 1400406.852 2020275.598 1822474.412 912778.5178 756716.3833 744994.2084 1353086.71 967968.6459 986511.917 1015168.825 1352362.158 1388957.757 1743860.39 1250698.917 765080.0685 668575.2443 640259.5799 1072225.206 1795382.89 1099554.019 1034526.635 995327.9258 546961.5986
20-Oxopregn-5-en-3-yl hydrogen sulfate 513058.0945 689315.3478 627808.8212 1629573.571 2226782.539 1793616.112 806518.4546 1180614.816 870038.1937 4876966.729 1725258.254 2405689.654 2322616.957 1356995.691 1013136.867 1009319.712 1731756.602 1113922.801 1263278.423 1138932.731 1778453.08 1943094.844 1892902.419 1547349.723 987123.2566 790773.2506 749428.8299 1404456.933 2518636.269 1464147.444 1344720.976 990413.455 757948.6923
2224119 772.4283723 131.3736659 427.245048 3550.529534 3266.713094 1932.041876 1857.622521 2695.591111 1404.903437 14285.49725 4822.184831 5025.694557 19570.18097 204.8619101 6484.609998 1594.104116 6711.546106 4774.903206 147.8468054 5659.555986 3386.925296 297.5309332 1154.805034 986.9916283 2054.170255 4896.973862 2707.792212 11564.50979 237.703798 2757.417376 1721.41179 8221.98748 720.5161514
240I539PWQ 64066.38129 81159.45982 53415.66028 146359.9261 111682.2195 93836.24285 65553.41831 110738.987 59790.34717 376776.7622 153652.6225 161921.6551 202711.5492 48119.50806 86100.13376 53913.49801 52975.83708 77964.64127 36964.02148 3154.202489 112864.285 136170.1417 212472.9925 59612.72743 55097.80434 86748.6023 48345.62227 86933.05094 55594.92964 63669.08874 102836.1175 81545.34391 43521.55026
3,4-Diaminopyridine 869.5007172 65057.77185 42851.88337 85683.30926 76178.76254 62202.1114 55742.15687 77822.78941 49920.88616 258475.4882 96360.81554 109628.071 166120.545 36060.8673 48219.85932 48202.69751 44537.01693 53720.41354 29598.23055 66071.61632 77767.64881 105261.6347 156812.2858 43195.19709 32242.82538 57306.18027 31731.06204 55508.18149 64065.36148 46486.80438 74378.51921 71268.92778 42751.06537
3-Methoxytyramine 14455.0707 42240.64302 28333.65706 45249.27339 59084.53744 55375.01846 13468.78034 55445.50048 35450.10608 174501.4722 45781.44723 773.4542825 87110.6719 46339.46501 24836.33555 40507.65568 56956.48281 41900.99636 17051.91711 35797.42004 55033.69277 63406.39803 106081.5004 43378.79092 38328.87797 29483.27908 29419.38234 70735.46646 48174.5214 49711.47676 56569.32643 50128.65926 27089.89306
3-Methylsulfolene 2731.874942 5530.738534 4692.058711 3828.779541 2333.064208 5073.015198 904.2427314 5706.868138 5828.398544 10492.19878 9187.689127 8629.760229 3675.329743 1331.58141 2133.140905 2786.856954 1750.82991 1724.909291 2028.218906 3362.465762 704.9027834 5799.540318 14407.35926 3571.585711 829.0392749 4191.478054 3441.27295 680.1697013 2584.59119 3428.069012 4454.137499 5068.263796 2974.167474
3-Thiomorpholinecarboxylic acid 1412.625549 5823.005719 3130.767917 6395.3277 5384.04253 1649.907715 7844.219249 12267.13556 7324.456153 40019.40184 11546.34653 9803.731089 25134.19123 5457.814712 5327.653343 13523.36169 9124.028245 4605.419506 5401.020648 10188.15818 9906.748793 11938.39579 12478.3377 1411.821231 2193.506362 6313.991508 2452.924163 10398.2902 1702.826935 3989.124828 8438.394868 19736.69981 10906.09748
3183 491.5495428 669.7030737 618.5495047 3495.493549 6534.392193 5577.636067 322.1270502 2149.661808 2168.960955 105400.5121 67029.5117 560.5805595 3819.963359 688.2662686 1513.880401 690.4861897 1616.352581 536.7434219 334.0479116 603.2451434 3797.573817 4909.004303 8175.676919 1641.437291 2230.805864 4536.125957 3334.046333 2565.080259 1238.709092 1779.158172 2427.987622 5284.56289 2036.420447
3313 11290.94133 2665.272938 13526.40063 41620.23668 60295.07703 15809.01223 18152.34063 23726.09281 6251.681497 77871.47328 25057.41885 15493.86298 33807.04518 10765.66 19256.22367 12177.57912 11631.99173 16561.48149 9063.254019 13119.76151 37118.19915 28952.36425 40126.12363 14688.24167 11190.71653 19499.15844 15550.04033 14640.12951 18796.73197 15093.54574 18016.93835 17127.00099 3628.542067
3477 5514.841261 7461.867477 4891.689352 9093.872508 7935.471715 4518.627153 3425.020247 8066.09964 4989.432341 30001.49527 8816.763864 1275.059174 30325.23228 5226.533859 9440.280773 8503.471727 4106.51045 5204.682375 3234.50691 8882.981828 8287.058752 13648.49458 17571.40188 4281.649251 3088.265377 5738.383156 1793.916757 10147.64273 10157.2839 8131.122416 4501.416872 14267.98827 6168.637469
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANONE 32952.41722 60164.05461 60034.27272 89169.94216 82911.58873 87562.72274 56969.42841 63614.73098 57985.66191 208729.9242 72970.72423 111942.6971 150808.6801 36542.43069 50772.8243 45619.28955 56991.13209 59480.96043 24741.47147 121030.3429 71359.06784 97438.53526 139273.092 37751.58704 39493.45463 48150.09885 35422.30984 56502.99643 83730.75649 42622.45877 65106.45765 57776.8993 38032.68978
4-Hydroxy-3-(sulfooxy)benzoic acid 2372.717792 3721.855535 2387.360763 283.3488178 373.2421257 366.6949687 172.749942 3316.95596 2240.256294 13687.87253 3352.154348 570.2970306 11644.45757 205.083136 221.525369 3754.638489 248.6219723 256.7277951 1880.777875 2522.907429 3912.852707 5345.561345 5532.392243 227.4181056 164.2933431 154.3616914 169.2444852 1852.477617 365.6029524 2554.839361 1855.497378 4520.181182 2026.73949
4-Mercapto-5-methyl-3(2H)-thiophenone 3484.53251 4223.224251 5019.832273 9698.457866 14784.05257 11029.0401 4723.058593 6806.744122 5186.874256 21937.10623 10158.23771 15140.73886 14414.69985 9009.601766 5298.588372 6958.639425 8106.682014 8979.195723 7359.306468 3918.453044 8375.491409 12630.30541 11577.71243 7519.815865 6722.067163 5955.818807 5178.810518 8564.445128 12643.19322 8093.206831 9708.213832 6551.114922 5314.693149
4-Nitroaniline 17302.78204 15232.09742 12992.37297 65891.19993 160602.4707 98743.21873 18467.02718 32247.08965 19790.26301 218339.8673 36527.83755 67438.12538 147025.9971 26522.9332 23054.06258 18412.30516 32683.02666 17160.53127 30963.39569 15821.02539 29343.23827 39330.3757 86738.06176 19119.97008 7093.472595 14012.41641 7369.565364 69345.11755 45780.75908 84746.81553 64100.77725 149671.5188 22674.0383
4147610 5655.303796 1629.951907 2361.319623 8933.30887 9155.11434 6686.119826 1771.367227 4810.15406 1732.305096 9190.898201 4903.326967 2929.562545 13480.38757 498.1257615 2844.059243 1495.281374 6280.639644 4557.303868 1075.047379 5562.559258 10111.8727 1615.446379 4747.371239 3029.196329 3823.406623 3650.605641 2289.218262 9358.966799 832.8129846 1793.919855 3989.698828 9615.363603 1959.473124
4149853 21152.63689 1812.184276 8266.616621 38150.1535 42466.53251 33586.96737 6489.590138 13628.52628 8643.008004 33776.63143 18049.86464 16392.88752 71978.8758 1141.910798 24692.61336 7617.390976 41462.07691 26102.9074 1816.288689 36541.11566 46410.5767 3498.600973 12263.81202 16415.17427 13710.96339 18507.32245 13235.77416 55130.99152 2021.307149 10082.11337 9338.620033 35861.80356 4208.082931
4330 2628.116914 208.7882456 1138.987723 7809.07044 3747.230386 3570.582142 2792.497158 3648.25638 2065.105428 6530.976646 7235.839248 5152.10159 1986.293354 145.0598213 707.0991797 393.6217329 1901.223555 1077.372464 133.0961941 2334.489173 5464.880074 647.3466225 3479.375263 4374.542266 5320.233099 5821.874543 3717.112904 3506.814944 257.7789828 635.2046391 722.294228 3046.777987 186.826414
5,15-Dihydroxy-14-methoxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1~18,27~.0~1,5~.0~2,24~.0~8,17~.0~9,14~.0~21,26~]nonacos-11-ene-4,10,22,29-tetrone 5098.357712 9093.35064 7759.83757 16582.6604 16471.32722 19653.42201 8865.705259 12243.07642 10881.84408 49945.38088 16757.65674 24491.35212 38004.04413 19248.45998 18722.4757 15694.80188 21158.16801 18616.36272 15596.99686 18665.50401 16443.65259 25185.32089 19784.67332 13505.17977 10758.83236 7062.071581 8248.547093 22822.02356 33274.77211 19609.40801 18290.09719 16193.33883 11053.1516
5-Aminonorleucine 158068.6533 272002.29 209277.2859 470029.281 445197.5885 401355.8052 267239.3453 413423.7258 311948.8885 1449454.028 534494.1334 684432.8106 673985.1878 141548.2541 229655.3626 214304.9288 185097.0872 198347.2405 128604.9789 216935.9815 468011.8156 474666.3284 849259.5724 268160.8903 164567.478 300635.0876 206874.1047 258454.8858 282798.7202 213025.3325 270717.03 354479.5907 158897.3198
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 4885.648399 4343.660756 5357.802424 9439.956134 7543.645047 11010.32172 7010.927329 8619.683777 8261.604406 25698.14684 13810.694 978.6677525 21846.62876 2958.608858 5114.187385 5499.719938 5014.69242 5989.701469 2912.391359 4678.290153 15086.03119 8757.911719 15691.60861 8977.422259 5040.7176 13235.75979 6690.030214 9696.90606 5795.550513 5288.713645 7674.722968 10468.88198 6571.92723
5-Methylcytosine 707.5989963 917.723434 531.1745776 1280.566909 594.3481683 410.6698378 360.4146878 952.9796257 603.0988643 1327.69852 1114.737232 622.409081 5743.842741 508.5972096 1597.014576 880.6420302 477.7036275 1573.500009 556.4617195 1840.813854 1294.180081 1063.024971 1003.810384 386.3974862 451.1715099 488.035287 286.5481968 1325.531644 1219.258339 707.264541 1768.388404 3887.171224 1069.588191
5385682 75866.33319 6172.446813 38858.37678 206878.9969 229054.2998 173952.3691 73423.82049 114311.3161 66291.86966 456651.3492 211916.7537 184963.1564 389474.3392 10516.73268 129714.5877 47848.95958 156485.3709 78306.33066 7267.977185 170684.3468 276047.8805 35646.29101 117829.9407 138717.361 136663.3325 185219.8617 120613.2925 218257.3363 13410.00491 72962.02116 43479.21314 174519.949 19613.54333
6,7,8,9-Tetrahydro-5-nitro-1H-benz[g]indole-2,3-dione 3-oxime 61018.51264 101787.1773 103151.0908 183507.5142 240839.6822 270298.774 107490.4682 129639.6501 151025.6858 586991.9713 198203.3315 341041.4686 311599.1084 158571.5675 127716.8948 118486.1875 176660.1095 158292.5962 115670.1872 159403.0461 193187.8126 197499.8292 253684.0572 192538.6197 123849.0533 95753.5375 132453.9848 168418.6002 261649.3313 164764.4868 174457.1281 133979.0782 88100.25597
6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one 1341.840294 2348.834325 2345.725226 3783.218365 3622.3858 4020.60589 1560.535608 1412.945478 1764.108446 8457.210431 3390.698303 4322.394739 15394.85474 4578.774213 5464.893786 4819.424104 4782.618717 6792.980706 3759.215237 5636.077783 4195.782364 5425.144406 4114.436965 2431.935363 1636.371997 1513.133882 1432.511958 8442.043036 8303.350039 5156.675055 6012.082317 8021.46208 3830.122532
6-(2,4-Dihydroxyphenyl)-2-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl}-5-hydroxy-4-methyl-3-cyclohexene-1-carboxylic acid 23099.53629 35185.99326 30716.37689 64057.71552 65253.85284 66060.94306 35578.98451 46490.41361 40604.22358 203764.327 67370.92534 97205.59511 124678.4577 49411.34824 47611.60521 42357.1447 55504.60785 50000.92492 38057.01404 59557.2233 60321.31416 84639.47316 86803.76698 50839.01353 38048.40118 39436.16429 34218.62101 54217.28072 76751.57342 54535.05003 64584.81668 44491.73397 35605.32566
6-methyltetrahydropterin 8102.780945 10765.40797 8084.682251 19155.45838 13458.5084 12050.62983 5430.466213 12458.3166 6923.580325 67147.56205 13331.50189 17542.43879 39125.84054 9531.621598 17660.19706 12378.76605 7325.273995 13822.44426 8406.170348 12756.36318 13393.89316 19241.58324 28699.7336 8848.433598 5650.212451 10450.58 6163.088833 9767.293421 17836.88045 12087.9124 16373.32595 18669.8884 9726.920793
6654 10047.04084 14655.39484 10401.83769 29714.59746 29500.94701 31151.49343 14134.1827 715.7391426 15100.65005 83801.35626 29277.71034 43743.06093 43663.7545 23784.78107 19952.80916 18206.99397 30631.91543 22165.3763 20948.06309 19900.33779 27539.37093 31590.02746 37908.99591 27104.77805 19054.62363 14412.93848 14264.04087 28765.90407 41607.01095 20030.81571 24292.17638 19997.20272 14919.0382
7-Dechlorogriseofulvin 11996.70773 16759.7327 13591.70299 29413.89612 37657.84636 36032.60997 14959.17537 21205.58433 17967.78853 94519.90053 32341.18615 56612.67307 48633.79052 20470.69313 22857.31079 17596.18139 33791.39212 26048.76185 2034.901945 4073.940881 35606.34949 36789.4082 45999.88219 32054.45338 20270.94305 13866.15555 15201.97316 28692.27356 43477.54249 27660.39458 26454.23417 21355.47119 14958.70047
8-hydroxy-deoxyguanosine 167886.0941 221592.9624 197220.195 400440.604 210868.7226 302510.3319 142179.917 237403.7062 165582.8472 664104.4188 370970.9504 638.3952082 1140561.692 98672.32184 268210.3389 176942.3988 160801.4287 233242.0122 141541.5947 349436.1368 272839.8289 308054.5518 458134.2085 94933.03726 103733.5094 198844.2304 142330.2076 362162.0289 258260.9737 178355.1501 375815.2897 673660.8964 201093.2886
[(4Z)-5-(Methylsulfanyl)-4-penten-2-yn-1-yl]benzene 689.3987042 1128.369307 525.25513 27405.56992 31772.9325 21292.71578 2426.227055 5168.663708 4866.593779 12783.97658 6843.690227 9980.969145 17013.41544 15717.25324 17549.92516 3477.44659 3348.457546 2129.290041 2572.852853 2941.546817 2878.437102 1736.948398 4517.902243 1245.969959 3335.685774 3031.518708 2936.016929 3552.943368 3954.114483 2419.98859 7463.75585 14264.67917 3355.606386
[Similar to: Diheptyl phthalate; ΔMass: -171.2368 Da] 1955.611415 2484.622689 3844.542049 4728.184704 3071.056951 4986.291145 2445.936978 2982.157494 4238.265556 14249.80144 4488.935906 9092.588763 10960.70518 2095.894817 3223.453523 2628.93516 2263.593125 2849.153167 2307.601738 3783.650434 5369.629667 6551.994638 5321.34697 1958.112407 1549.070925 2151.158492 2543.120325 4216.917613 4072.173699 2769.352541 4265.396126 3407.686801 2259.706341
[Similar to: Diheptyl phthalate; ΔMass: -212.2636 Da] 1487.077821 1926.89732 1103.227899 2754.806209 3014.010614 2149.275371 1242.799762 2229.034909 900.812474 9017.665727 2433.7757 3227.93648 6093.057222 1204.589618 1635.118689 1977.57214 1426.094763 2163.437865 1291.070268 1964.207895 1425.641662 3370.018253 3754.308406 1059.979639 715.8895308 1273.402793 761.3074521 2662.604294 2621.804202 1511.22472 1945.254955 2422.400219 1437.140402
[Similar to: NP-006274; ΔMass: -134.5051 Da] 74555.28592 103658.843 94559.98057 236224.4055 217240.1561 243503.9768 124019.5079 155708.4697 150467.2374 589598.9348 218130.4627 355885.3781 229050.6706 88625.64182 100001.4145 85913.01191 95463.46662 98303.15069 75771.74175 92170.95517 214646.8909 260767.1579 291183.1196 162450.3756 118833.3641 111306.7739 127522.1031 121273.0044 167003.1116 106478.4726 107601.1874 92659.15923 57193.5401
[Similar to: NP-006274; ΔMass: 21.5615 Da] 16117.3631 20185.80712 20012.62858 42155.35062 48116.4391 50661.62187 25080.68808 33152.78289 29596.48991 119820.8131 39485.76579 62979.71809 54004.03677 18757.54595 22899.04238 19861.56266 22858.06032 22227.47755 16352.4131 22416.26598 45185.28505 55342.20674 56448.69914 30418.59389 22543.89622 21004.33911 22655.76084 29365.41802 37948.79087 23136.69228 25445.43354 19470.12945 13147.20392
[Similar to: NP-006274; ΔMass: 22.0647 Da] 74555.28592 103658.843 94559.98057 236224.4055 217240.1561 243503.9768 124019.5079 155708.4697 150467.2374 589598.9348 218130.4627 355885.3781 229050.6706 88625.64182 100001.4145 85913.01191 95463.46662 98303.15069 75771.74175 92170.95517 214646.8909 260767.1579 291183.1196 162450.3756 118833.3641 111306.7739 127522.1031 121273.0044 167003.1116 106478.4726 107601.1874 92659.15923 57193.5401
[Similar to: NP-006274; ΔMass: 318.1769 Da] 74556.53261 103654.4912 94532.36715 236201.3254 215856.8283 243444.3664 124003.094 155651.2895 150426.724 589557.3692 218087.9192 355780.3148 228951.0663 88602.80731 99980.78023 85884.91009 94962.54104 98263.88515 75747.8688 93241.50586 214629.7509 260733.7235 291183.1196 162427.1961 118804.1118 111260.928 127477.5327 121236.9284 166954.2168 106354.6665 107160.112 92630.06158 56721.97716
[Similar to: NP-006274; ΔMass: 319.1805 Da] 15666.93396 20117.64668 19277.18441 41736.88584 46345.84028 51327.61296 26211.73573 31648.67656 30094.23812 122182.9298 44761.80261 66621.07738 47062.03266 17029.9571 20888.10809 18560.47291 22543.59164 20612.77386 16219.79248 20383.17022 46147.14347 52143.19719 55397.26028 30988.05029 23997.42757 20265.4187 23823.69697 27082.02061 35786.92551 22318.94089 23250.47685 17919.12619 11748.04615
[Similar to: NP-020049; ΔMass: -128.1620 Da] 256520.1228 364246.2178 262323.1572 607172.5181 544890.9225 640733.0326 335634.5417 443562.7708 113995.4764 1629086.01 649212.3353 768215.0895 1305250.037 413894.1385 513719.1669 380077.7315 542586.6729 474037.4554 414082.9768 517754.9025 649912.5969 811941.4247 891600.6431 398194.249 286704.0839 330915.8851 317438.5192 670424.4698 646405.2677 507335.0272 813452.2865 697067.8181 358637.3813
[Similar to: NP-020049; ΔMass: -146.0403 Da] 9385.206505 17262.40888 86790.38892 52359.19896 39343.26345 41349.03621 18549.31519 25385.68714 25982.14819 99937.05324 43014.98764 58508.79998 72410.43105 20827.98056 34765.86847 16051.19942 12966.89328 24850.5752 20366.46175 36153.04625 34297.76035 31944.87002 52950.98546 7348.565987 19431.10814 14845.96003 119149.1181 46370.56741 40559.98039 25884.07169 38623.48921 27209.62826 25839.69433
AC-THR-OH 32388.71924 42865.15911 33768.51618 69069.57314 71744.18095 57989.67381 29918.59208 59186.21188 34267.92696 258219.5263 64515.32299 79244.21091 192908.1835 30703.54696 67106.84542 40956.45607 20398.63804 54191.44982 27762.41498 46879.54504 71683.73506 69006.79957 102379.7232 32898.84697 20384.02014 26924.8017 16577.33343 73224.37071 68836.35055 41254.83852 38896.80851 51817.96719 36315.25398
Acetanilide 32817.35434 76832.48708 41834.07855 77956.484 68681.09694 60542.77343 45747.23098 81853.75012 48999.71817 254709.5945 100959.0609 102747.7626 157518.3574 23368.74225 37636.37543 37342.53488 28288.49369 29922.75676 22232.83124 64387.86203 88452.3138 101626.6269 175633.926 37195.9486 34270.95709 67780.5159 38959.66416 2731.139528 47017.36463 42600.03571 53923.51619 77655.22594 43395.79891
ACETYL ARGININE 5419.743281 8081.241484 5547.759558 15873.50106 10525.1233 9576.814946 4791.653793 8973.295242 4804.010128 55435.16017 15914.70333 24432.53764 33226.39701 4129.724492 11378.82329 10821.49794 2291.601642 6986.983932 3384.895033 8601.592241 8282.000867 10664.89397 18920.25587 2918.924495 4263.72966 13408.58674 7312.906467 8262.283884 7810.856425 5622.183532 5260.545115 16616.76698 6207.855302
Acetyl-L-carnitine 482952.4169 362442.3081 387994.4941 811001.0485 693199.3089 658900.4007 340369.2563 577884.9107 376544.0263 1547083.95 664155.0345 865935.1148 2244982.619 482449.1605 721283.2548 489516.8436 626901.1717 696715.5705 429573.6068 781797.6533 619908.5656 674350.8828 981739.4985 265428.2046 264736.7891 271591.9427 237484.2313 1020573.351 804566.5363 596301.0393 921107.2799 924721.8396 608697.83
Acetyl-β-methylcholine 308526.0648 324870.6472 275555.4524 567339.5178 610307.747 537945.244 110096.1639 409193.8724 218697.1583 1071848.772 542381.8571 622772.8864 768921.6302 301324.674 374971.2351 255708.8087 106905.7015 372426.7425 234437.6983 313170.3429 541804.0725 534253.3352 734236.726 352800.9588 64757.06599 216966.9192 119078.3689 497804.0121 590035.9588 213640.1809 390938.3872 452302.736 126698.8531
Acetylcarnitine 566.8252323 4126.780794 3715.519261 6095.040967 5401.220032 5923.61131 3065.156996 5042.908954 3548.505928 16722.24528 7945.459613 1978.470538 27615.58406 4112.361521 5922.098197 4756.448502 4965.763779 7090.17771 3383.979847 8623.196623 4334.02565 6220.684971 7321.056016 2557.193372 2483.717649 2838.542676 1723.593466 9199.052051 8649.375486 4950.608646 9131.802458 7694.297729 5287.965561
acryloylglycine 8908.745044 20105.11775 12861.08271 17177.11811 15367.35673 15533.63653 11229.93668 19417.37919 17906.06272 61277.55017 20657.97485 17887.84648 128733.455 13279.96948 24398.66143 21720.59772 10851.69667 22331.68767 14698.45169 28714.12357 14137.6022 22878.07451 30760.45202 6827.664035 7362.126231 16034.73361 10217.68362 31766.99728 29547.954 22829.81379 33653.3075 58010.87522 27339.14295
Alanylclavam 311.5437907 3281.04383 1409.107299 2238.845991 1011.019423 1125.710048 991.7698153 269.3272474 291.5536639 12700.48907 6217.27306 5348.674128 780.6404134 799.6917351 5062.51923 248.7891273 344.2480853 364.0933395 1812.859793 4758.103406 396.2993494 7331.841844 3681.409894 2449.592136 1832.731073 192.3093684 758.9508814 7090.810331 2289.217919 5287.308929 396.7270376 4610.967967 187.5003715
Amphetamine 14031.65617 6166.106534 11179.21812 12629.10918 761002.3524 411067.3957 11373.79205 12974.68923 10849.28495 97523.47206 21245.62844 46609.03478 99896.2418 15459.29089 54739.45419 6594.807829 8225.218137 13424.13727 18089.4372 12005.35025 39034.30903 22111.82672 21301.99959 13050.75173 8606.908017 14574.08164 10579.89688 13887.14084 19705.02183 23760.03347 15169.2152 16243.38095 7248.605037
Arachidonic acid 89014.92574 24507.62478 30562.27122 183896.0201 98722.52733 79349.64768 53581.83914 115236.6533 67429.07411 187390.1259 284880.0596 137485.8615 125407.3366 4818.731631 33086.62353 34790.87767 42608.67047 72990.97389 8301.169723 83354.20806 165370.9426 32675.22872 120042.573 103387.7195 98027.05338 213128.2501 106439.7415 156567.6666 19257.83297 34125.81333 33216.69107 170353.8076 20753.61815
Aralionine A 19381.81523 31630.25633 30933.82336 79873.06341 97371.08142 83685.03431 38996.90812 55793.19371 41670.08358 230602.1806 81524.89772 128860.7149 97756.04307 79834.48337 50979.08942 51297.442 92027.2076 56712.88553 69514.47496 55927.17178 90103.0661 104185.9883 85744.91366 87175.1743 54180.68947 34356.23999 40673.90598 66338.23456 144777.9919 73343.19343 65276.04854 34202.90342 35023.37491
arg-ala 1773.003651 2235.603417 968.1898996 2718.014715 4314.336197 3200.119313 3246.633953 1814.874823 731.211023 10196.83666 5389.712079 2884.167668 2246.577361 557.704048 746.1758291 1151.493549 680.5140756 681.6091509 518.7973465 1089.516193 1059.979579 1034.841742 1280.21044 2989.321011 1383.173185 518.0212678 589.7180685 1279.65622 1163.083051 666.9144813 924.2137243 940.7761334 995.5991084
Argininosuccinic acid 10320.06663 1714.84131 20474.62874 27743.41173 39659.63504 12319.90297 12046.60886 16671.67509 24525.293 78595.23291 16803.43642 65451.10425 43751.09133 28446.12471 16600.78536 21135.14877 36184.88472 26471.01422 27558.94441 25657.67468 28627.49461 29177.03186 42685.13384 37313.43611 16941.42167 13216.45596 25042.09942 25372.00083 43995.89538 24022.09391 29229.28718 23255.14066 11662.15541
Arsinic acid 25880.06909 18858.05072 20731.93824 45913.49319 1501646.727 630689.88 20785.12951 28068.84676 23422.01135 116641.5485 55450.19976 65375.41332 116099.2268 50211.96919 34313.48786 16328.41271 27652.70681 26939.24166 37269.54617 35443.19662 49291.08061 30614.48673 62439.74402 27563.02647 18223.9979 28103.47691 20185.95588 40072.90378 28716.57984 24079.55034 35555.82273 47656.89463 15748.67303
Benzo(a)pyrene-9,10-diol 4182.508782 5902.511358 5444.969014 12567.2849 7625.607254 7627.855597 5610.476845 8356.154537 6744.803061 29120.40322 10212.25977 16971.03481 22341.26515 7478.258992 8339.214495 6543.834139 8655.074423 6994.315804 6232.435944 7175.105742 10020.2486 10953.96864 14489.1731 5426.574064 2550.902962 4655.372548 4095.730829 10079.7943 13236.77314 8698.57771 10707.36468 12003.55994 5815.113706
benzoquinone 30303.90443 42488.50397 28057.09448 78859.57827 67028.0503 59548.05295 36808.02757 57141.28561 33513.55792 197611.2958 78177.86736 86274.87023 102753.6305 30148.8745 41079.59151 27540.81658 32558.18447 34207.1794 25159.95627 41378.6354 65782.27485 66209.01767 94349.80189 40682.99088 31624.74406 46740.2743 28635.86194 19968.16154 40943.85783 32686.29765 43122.31691 51678.49432 28808.75412
beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranose 3815.14792 4757.471009 5155.940702 13429.74768 16425.28545 14160.11879 6402.953469 7727.910913 7469.277701 40903.97165 14089.07571 22232.78313 18221.84432 11291.76697 7900.627158 7907.934527 12919.23758 9132.496715 10005.61247 8181.204321 12359.5761 6304.546604 16215.23649 14992.1725 9649.561894 5057.86431 9059.902051 9852.455578 21098.35569 13178.90496 9131.07799 5437.065161 5021.030175
Bethanidine 1257.291028 2632.17559 1986.512955 10058.48348 4618.19323 1915.2036 6477.539457 9971.690328 8769.654967 62967.04283 8759.444789 1443.207155 8363.671208 6242.225634 1140.089046 2297.461654 12637.66226 5754.68575 7874.936432 14603.37323 12249.19261 5825.915889 9517.335375 3295.285561 5051.026675 8779.082353 6929.864263 775.3311028 2094.043366 663.5548612 1758.68575 2960.336606 647.464127
Butyryl-L-homoserine lactone 498.2869834 2281.80905 1554.927659 2852.932026 3422.106738 4122.675016 446.1718828 3128.843991 2415.362478 12521.19765 1622.539556 6490.582091 6364.575478 1549.26256 1454.058179 2507.396146 2896.14957 2031.202896 741.3095892 2057.460835 2707.328704 1709.77406 4800.465097 1670.819998 1366.544444 1817.01585 1872.081834 4829.26784 1943.780232 2041.045231 3464.021632 2384.101475 1625.266647
carnosine 33780.7092 60628.10924 59596.57355 67621.4102 82151.1439 76074.431 60498.19757 59904.90758 63115.2983 236255.6846 91443.324 161830.8614 138336.2915 49360.66891 47157.62391 41315.16262 64356.8256 53306.91985 26452.41735 71838.27592 69916.83475 95432.68822 135083.0876 37135.86307 42960.67219 43763.40196 55076.60478 54617.55643 96957.33369 54060.90457 104218.7559 67821.16918 39330.98764
Choline 1748603.194 2991391.489 2493221.436 4579489.536 3990502.669 5233730.875 2549068.737 4454216.279 3944709.7 15885859.47 4991102.817 9200645.627 16528084.44 2870023.421 4491328.612 4330702.093 2837228.576 3802393.547 2819291.103 4901708.177 4492616.036 5376979.666 7702646.556 2289176.883 2064077.371 3480401.545 3258778.866 5754371.624 6456477.445 4511211.758 4869446.817 7298215.851 3905780.571
clobetasone 9755.121339 17688.12004 14507.84556 31819.45714 44232.07821 38759.43572 17902.4882 21177.83051 21393.37537 97955.42524 33067.93987 53066.12282 51742.88945 24742.1556 23296.64566 19280.57191 30393.95292 26712.24625 21530.92882 29142.13365 34534.07691 38095.47384 45776.88398 34112.94072 19614.08806 15292.01679 18843.6087 28754.1169 43151.19333 30171.9146 30568.29111 20595.7675 14228.27603
clomazone 70727.48451 69899.26476 74408.89861 78472.832 45685.11344 65084.12453 48555.82379 81118.92662 66336.49597 434581.8339 80445.83543 151649.8952 143704.706 29067.61706 72714.02547 56515.3814 41393.98051 105825.9608 45311.49571 78171.83425 38516.76572 61815.40859 58505.64804 3457.15847 25204.76675 43407.02296 35566.77524 34514.18364 7731.638457 36073.39846 67598.22501 78798.54664 34149.67204
Creatine 11307203.05 15846251.25 11772051.19 20482350.52 17532739.88 15734771.33 10260036.48 17166072.3 11407787.05 60633560.7 20086685.26 26698181.53 65884662.07 12863732.98 21675946.04 18410034.66 12769785.61 19217987.13 11660871.89 21421571.16 18647048.45 24633143.6 34719523.17 10233029.05 7058525.659 12186181.63 7699858.872 24675212.38 20398693.5 17780280.73 27667526.74 31216549.37 16481433.43
Creatinine 53476.89988 90361.06289 50155.97681 113863.868 90563.01807 84554.15864 26923.0213 80556.30627 63009.03173 290560.4082 91779.79951 134175.0096 270681.0513 69896.97421 104760.3095 89484.70991 70102.49701 150512.556 60332.13271 123449.7081 87478.13935 123595.2699 192362.2167 48988.23549 33167.89754 70149.76705 50669.63508 179243.2874 655168.4115 84999.54189 140023.8347 131993.7119 81668.50628
cystathionine 39629.7862 59321.89658 41207.78188 91981.28133 71990.14904 59750.95183 50462.23782 49081.81479 36385.71577 144223.5219 65934.61533 67272.28792 180673.0594 35061.72684 52313.15289 45822.05817 39943.18046 52159.19975 27396.90976 57435.06545 78387.19147 103106.3191 132045.9034 31286.21347 26938.86766 38740.33992 24343.85473 69100.74011 40660.50617 41065.48475 80140.13227 85810.04272 43065.74738
Cysteine-glutathione disulfide 7008.034442 58256.90128 57144.85681 82571.36498 98348.69765 101400.9166 37923.54211 122711.8171 134362.8932 225967.4516 49515.52097 110805.4687 585154.2101 10979.07218 77088.76104 74145.47631 38779.33843 11963.27839 18341.68538 50284.46719 110902.5111 40594.50178 97746.58237 6558.223599 8018.617892 76762.40112 47915.59398 49301.30156 19773.12057 13865.28995 75410.13623 184922.6449 110535.6017
Cytidine 53926.40618 51999.70524 80970.23305 160795.608 51435.61862 168659.2165 59854.71071 86538.19911 114969.5594 293564.4861 161609.1902 316422.7439 217845.4653 27138.3061 68248.56035 50326.96156 21183.72226 48050.50893 27663.42999 78396.52841 108060.8325 103696.2806 152989.2442 35910.922 38346.13774 99114.54595 107012.4992 61624.24038 62536.09686 42557.88235 63440.31529 172515.4643 32874.29141
Cytosine 38750.14215 50876.71232 94497.1641 94219.044 41791.5155 89482.45273 32656.46256 65178.69431 73641.04965 156259.1958 119000.9133 154002.9471 142377.7816 26967.26476 42457.59473 31678.71636 19103.43735 32503.7273 17217.0246 42348.24927 77936.24552 76817.10908 144343.1847 26186.68583 23084.59829 60780.41199 84199.70401 41266.73591 32228.73334 26701.95033 36821.14609 105886.155 23782.55087
D-(+)-Proline 82285.58103 147536.1014 102974.9655 197534.5844 157206.2472 157403.1547 109559.2605 151638.624 108046.1417 595606.0978 255606.8233 298866.6566 590610.5468 114049.9339 188197.6157 162728.0011 108412.9125 175440.9447 102571.5392 220456.5626 176390.8981 238479.7676 319905.2743 82735.32743 90678.95721 141257.8671 99503.36275 228635.1811 199974.4434 156669.3609 210107.2735 272463.2597 154502.6246
D-(+)-Tryptophan 90914.7777 165357.6878 146409.8389 185419.6279 161180.5335 164270.4901 127060.3434 192437.163 159391.8096 636396.898 226239.3424 13977.70375 348704.9089 70189.37099 93950.52952 109676.8418 73497.45575 104381.0666 76041.36363 134154.9793 217491.5325 221368.8684 362654.5297 101669.7213 111735.1671 143731.562 121086.0908 148336.6383 140511.31 103492.7774 140048.5647 192375.9915 117327.2033
dacisteine 4629.067793 27005.94869 7182.310936 25776.82282 31072.98224 7054.613634 9674.381132 13592.81261 5560.760715 72139.29152 28426.00244 14645.65595 9170.363378 3110.109077 2827.202463 1665.554581 3803.691269 1399.208713 1555.694126 5492.204228 13301.66208 29701.08641 77945.70164 6006.70275 5618.586534 15363.17889 4464.119997 7328.302086 5260.00599 12083.05003 2454.138288 7754.395282 4411.307189
Daminozide 8987.132891 14864.26685 7257.750663 18084.51839 17425.76228 14459.86417 8503.242974 14468.97511 10844.33065 49765.62053 22175.56148 17715.32072 56021.43139 8874.837483 16236.95438 14291.45759 9462.406324 17470.9416 9829.888253 13421.10062 14971.04662 26659.45577 34827.61299 9113.780752 5057.628419 7321.071045 5404.98084 18345.09487 18294.81033 14042.35977 12744.13351 15009.67241 10853.00289
DEHYDROASCORBIC ACID 6186.160762 8447.053583 5246.309241 4793.560458 437.1840708 428.731812 7046.743664 9919.049968 4909.665689 9804.354933 6801.905728 549.2056192 563.0858862 4686.176196 823.4057791 6981.488303 5025.338531 8678.526704 3386.587182 6315.732359 3571.845709 15149.7152 17431.43356 5136.364801 3538.231619 6638.551211 2824.325006 8442.544706 9474.894267 1493.713811 9269.601715 7701.258014 5172.509983
deoxyhypusine 12802.09421 1329.861781 978.3658798 4906.862512 2563.807665 1380.335039 1962.844408 319.3523025 353.3999546 11138.36272 2289.610601 796.032146 8153.757855 303.7857329 4098.401308 660.4116433 684.8283838 25757.10103 275.60099 1390.393309 6593.099545 1910.561972 4798.729076 574.148739 338.2435123 1254.115096 255.4059466 7463.720404 1190.885906 544.6181098 3409.080848 7174.994488 233.9550765
Deoxyuridine monophosphate 59517.74472 81947.15656 69369.49837 83994.65967 44841.59951 46609.12111 37494.15038 72710.88648 49959.5976 238659.5258 54749.56057 113577.4499 210677.9666 27438.45655 74396.18941 68338.53768 21140.48211 46443.75757 23955.80928 57438.05056 64882.68072 93407.6674 153796.9095 10387.49057 10589.48942 34058.17131 18256.15645 69366.4986 46608.3427 43123.87082 71615.87963 93056.51365 44086.15206
Dihomo-gamma-linolenic acid 838.4022075 208.0369572 364.5993794 2171.774807 2018.144185 1168.511036 706.9651724 1219.692814 1667.254494 2902.336808 2117.457505 1410.71263 1842.796432 153.4407178 496.58327 432.9125466 854.1864406 691.5041934 148.631038 1246.083417 2387.95198 556.0064397 1664.128529 1353.03863 1581.446093 2329.631554 1263.724906 1194.573689 322.9555952 656.7197535 490.815347 1656.132508 186.219163
Dihydrothymine 44295.73191 84516.83719 58884.50404 96528.91126 81277.49216 78017.62993 53648.66503 73827.87591 64872.10843 235783.7869 91837.69725 117412.6664 281317.2246 47149.11252 88233.08071 69662.5716 46222.19904 94704.90175 46720.71815 104459.497 81911.55775 106303.449 142762.1735 35284.27048 37697.68927 61701.12653 44644.43822 92847.53919 83555.11234 59655.56042 88205.74921 114540.6345 71329.11861
Dimethyl trisulfide 2101.379476 1760.052253 3660.665533 4148.660053 3443.438336 5349.180473 2700.036058 3815.600708 2762.543142 7872.101721 3004.462366 9664.667328 11964.04103 2376.811406 2567.270682 3238.701673 2171.99877 2443.592207 2207.393011 2416.923058 4802.679704 5878.534404 4059.475851 2226.535552 464.3025051 2626.175322 2663.058307 3164.790278 4389.28137 3401.043687 3408.160703 4412.401884 2419.850789
Dinitrosopentamethylenetetramine 155.5956366 252.4122598 162.91218 1197.659023 4750.792448 1573.806379 533.8765097 713.3758504 446.1619011 4906.548696 1642.506922 724.4569721 8607.584491 1107.144138 1304.995075 1236.655816 1469.406712 3405.205248 1385.303278 3323.772977 1524.331633 683.4898585 2868.970193 446.4703225 551.0187797 408.3762938 364.0235531 3710.994912 3427.658586 2546.886191 6330.380218 9709.135686 571.1453342
DL-Arginine 600108.1721 1624238.52 1024729.075 2072354.89 2106731.877 1803032.165 1478876.367 1981910.976 1499205.138 8365327.774 3298522.707 4188592.285 4107269.305 841580.882 1346757.699 1408324.905 1473277.14 1237279.619 847826.3853 1578892.098 2453492.193 3128908.827 4965965.466 1149205.108 1172901.474 1781894.258 1266020.637 1568357.053 1470930.502 1370670.445 1957204.126 2402566.189 1335709.775
DL-Aspartic acid 257297.5202 461424.8232 327761.7837 418082.4312 496881.7244 441965.694 199174.8537 274113.2824 216312.5843 1784703.553 441318.703 726557.7021 2671564.773 537266.6817 890824.4883 760152.6863 509311.1306 931435.8017 532829.1971 1030401.583 448477.91 976071.3958 836902.4414 219675.1265 160434.5436 194252.9729 152573.2622 1121786.722 1172678.504 853557.5138 1423285.292 1234889.975 706639.7058
DL-Carnitine 1337937.269 1792816.777 1377989.831 3079680.505 2638681.761 2239495.902 1478101.566 2380359.725 1491555.621 7640687.596 2419256.906 3026779.201 5826865.394 1221728.017 2191647.581 1816996.895 1542725.719 2016634.828 1294746.174 1865229.472 2605494.404 3218976.822 4433876.466 1134960.801 1051487.019 1517935.759 997450.051 2170577.638 1995333.685 1837744.629 2570705.655 2831771.509 1496071.434
DL-Citrulline 28591.48841 45976.63178 36736.77432 81327.64222 58207.74452 63798.10749 39898.43394 76057.92227 54163.06746 350792.0405 106929.7455 158770.3119 115302.3735 23768.40267 39851.23706 43633.53155 22044.67237 28771.34493 23259.48748 32481.87864 83986.73557 80464.22494 158039.4782 34612.48688 32160.30407 70770.41231 45368.05872 40227.39835 44771.12712 38690.23639 39342.31436 69305.9437 27998.61846
DL-Glutamic acid 1108056.846 1554522.894 1268181.339 2023726.21 2290082.153 2010671.714 1190465.301 1636857.725 1332357.674 7102404.43 1892045.952 3077198.345 10186836.49 1955318.009 3312316.539 2711025.121 1963088.988 3046852.601 1903307.232 3165993.155 2050608.795 3216937.515 3321684.324 1021090.965 766918.6686 1105941.365 861980.3932 4378304.222 3520257.596 2518272.905 3727625.196 4610385.819 2672115.729
DL-Glutamine 1133394.755 2186873.973 1392747.122 2863457.596 2048410.505 2009193.208 1383514.276 2246479.544 1604219.637 8154704.754 3803827.794 4251140.098 6876498.462 1286902.925 2233462.818 1842187.861 1245717.328 1941649.68 1137098.461 2624252.767 2336313.908 3209529.232 4554516.007 1157982.235 1290893.286 2161500.756 1417798.465 2381300.469 2163568.79 1761017.52 2455776.147 3263571.053 1752276.501
DL-Ornithine 16456.92871 21664.98076 18847.3106 29421.22419 52306.39016 36510.32752 13552.2279 14966.79388 7945.259885 52256.00017 14690.62656 18631.40656 21790.19335 3993.63967 4673.04015 3880.191132 4517.278204 3315.50579 1859.426322 3647.301697 38874.18972 21986.91512 41097.77137 23320.50313 6113.594145 5468.588737 3399.31937 5589.396552 6860.012464 7369.419607 6720.686012 12479.13221 2676.398211
EDDA 1237.238015 1589.515583 1253.724106 1582.15229 3113.893641 1539.578547 2633.468655 2551.461875 1479.234503 3680.211808 1719.405609 1412.437378 630.2994288 255.7829988 243.9746032 243.8926966 396.7275498 373.255486 257.0181839 324.8843493 4240.516249 2855.766754 6024.116917 2356.413184 657.3482003 1227.390347 591.7201691 375.2295984 479.2228179 324.0883454 470.8892067 364.858134 191.2990237
ENU 25362.06539 39023.95671 30583.41933 65671.53646 66468.35257 84237.2275 52137.09611 52330.08316 56664.13155 180994.5069 44704.23567 57823.78801 149798.6854 18711.22076 45933.13923 19816.72449 41618.139 50618.07366 14400.75275 35461.53359 56770.74246 70770.44967 86224.06383 38428.05693 32794.13529 33733.3806 18440.30468 31731.29043 25490.20107 40543.96641 28816.65897 51477.39403 31090.36321
ethyl argininate 8866.299263 12884.88485 11004.19262 17576.88811 18386.5265 15938.46153 10896.6167 17642.20947 12734.80816 55737.90394 22549.42164 32220.29976 18443.5176 3166.587023 5385.039665 4797.193302 3229.596003 3669.316343 3004.593398 5794.536053 25862.6171 17161.82158 39774.94815 10056.72713 7229.569444 10634.90761 8490.202886 5962.065109 5930.157568 5782.348157 6219.793325 6968.923088 5842.642426
fenamiphos 4175.957683 7707.89229 6143.06267 11834.89068 14167.70549 13028.64569 8351.782767 8456.859644 7529.424752 32800.29902 11772.66861 19271.27811 27640.85038 9669.187852 6697.530874 7218.95744 12932.69879 11669.75133 9902.885699 11012.28179 10917.34132 14712.56147 14568.92673 11078.79734 7282.590782 4904.604955 7281.944823 12232.67568 18962.00057 12186.41869 11498.63005 7468.776468 4480.407329
Furaltadone 13384.93665 16709.99415 10866.67769 31004.71668 31317.03922 7029.646692 16688.82707 26374.2686 14048.43338 64980.7449 27527.08827 28043.90613 43259.53797 9855.465963 15745.54308 11377.34475 11653.95218 15763.26824 8432.818593 12426.82624 25705.03398 31927.4222 43200.02759 13454.77671 10268.52741 18244.56053 8723.428094 16137.38254 13743.69317 9897.233352 19108.68906 16901.45997 10130.18036
g-Butyrobetaine 75571.31258 92907.90772 75659.50579 142302.4597 124984.6111 109596.213 60507.75719 111891.1764 68135.38714 344694.1327 119478.3459 155607.8171 404111.2502 82533.71698 142779.2462 117656.1399 83906.91021 128156.0989 84720.52832 119277.8417 126235.6061 146547.1392 214819.1216 61892.58627 41383.32328 78354.93111 48606.30353 169207.9504 132622.4115 115229.0522 149823.704 236332.3691 108255.5403
g-Guanidinobutyrate 17970.29783 23616.50902 17776.53501 41800.76449 42166.03483 36300.12793 16978.82568 27072.13343 16901.9574 103741.0967 32470.98891 41682.03286 128964.4836 19101.07236 39574.70981 28887.02316 17484.21173 31026.35344 20839.12213 31452.9532 33642.04823 39422.42477 63102.15149 15976.04151 9299.630792 22820.19555 12520.2386 42887.10218 35828.57114 29096.397 38374.62243 59272.52096 18681.67419
gaboxadol 1759.44866 4354.834432 2228.480807 4295.672392 6104.1346 4245.821156 1698.398415 2772.748613 2103.596949 16165.43889 5390.949187 5874.497379 16878.12474 1966.190406 5370.351871 4490.890035 2420.421385 5080.094373 2885.367099 4447.211652 3866.807102 5649.034962 6770.445519 1396.768611 848.7612107 3196.17516 1725.308721 6959.128743 6415.677891 4144.30528 3954.59185 7838.595082 3411.243418
gamma-Aminobutyric acid 121217.9655 278985.8819 196507.9227 200322.436 246492.8602 226236.328 119061.9454 154378.493 135687.8639 1744543.022 281352.0462 656735.8294 874470.2068 91421.20033 378108.5184 344876.3572 124718.3666 335408.8681 99605.02371 294152.1599 253639.3769 510925.1009 685205.224 202506.1637 89714.16584 162950.0099 117364.3287 361199.3224 925953.1937 271508.0192 385989.4695 238670.1042 195516.7006
gamma-Glu-gln 14588.25605 14992.03924 6595.431087 47392.19546 19292.07774 48662.812 9927.909447 8441.093517 4974.608435 135511.9058 30423.20895 38322.394 78843.65026 24940.52839 42236.32992 27727.15906 23579.28687 14904.53519 3969.565413 50190.40158 23698.34279 7735.893602 7804.297623 4287.483299 11439.91127 10100.11786 6954.567116 57462.55959 26411.51821 15706.72281 34360.92224 23917.36737 26252.87125
Glu-Glu 8532.136453 13086.01186 7696.52646 15025.9639 19054.34696 16335.0208 13157.61355 17079.52737 5834.460416 87191.66766 13129.03134 25003.96334 134022.5708 22696.88582 34065.95192 47202.27771 22495.58705 30449.82386 19810.74769 36306.06186 24219.13138 30578.82038 25105.03668 4951.339126 5212.073672 9419.547659 3776.75427 65637.47371 57828.42083 30027.71318 39541.01699 56136.67407 38165.89442
Glu-Gly 9650.377448 17704.2251 14244.35468 31576.75637 43461.18909 38306.60708 17723.70837 20165.07648 20855.73933 96876.22344 32931.51385 51570.84797 51405.43166 24653.86003 20337.22038 19138.85292 30195.6211 26818.95303 21319.2587 29049.4754 34055.68067 37794.13901 45537.99532 33437.81365 19454.67047 15106.0422 3297.016893 28487.076 42721.49748 29874.60242 30341.90296 20574.75386 14160.63229
glu-ser 14620.28031 15018.76676 6621.947836 47394.69937 19316.88603 48597.68152 9952.71055 8445.846397 5011.257109 135496.1724 30407.24162 38350.30891 78946.31726 24990.61731 42291.28027 27740.63737 23609.71317 14927.1492 3973.141759 50214.27691 23694.95223 7729.860867 7802.906117 4292.981153 11469.46153 10113.12085 6963.504582 57537.40293 26411.33409 15765.13847 34416.30891 23917.36737 26287.03515
Glutaric acid 17450.48998 23526.35844 17395.48699 38701.03023 30275.71167 31882.59746 21555.50612 28602.4164 17489.91916 107630.8341 36418.5954 15663.3627 97023.57204 15160.24748 33325.17291 23713.42368 2222.511089 32193.29016 13927.32867 34726.42872 26451.29269 32415.70565 52395.80267 12537.46867 10114.63535 24111.56953 13943.17951 33224.20841 29055.18475 27510.7973 42134.24342 54074.32887 23561.47693
Glutathione 2221.698972 2254.050113 1009.275426 6494.081286 5849.272465 6216.041354 1002.876162 2151.459846 871.1619353 11931.51082 2693.282485 578777.3185 4021.198034 1485.599357 1600.513151 2580.277486 1527.928426 2282.644486 1578.827008 6922.160372 3228.157884 3760.566444 2234.086653 2570.113061 1122.216414 1130.480593 806.0968816 5146.856991 8018.409928 11028.78175 3466.142691 6313.732454 2731.580194
Gly-Ser 8091.786702 13854.1909 2242.165866 26303.4207 5724.233407 5053.405459 3824.909019 4072.2558 10221.60212 38476.82036 7318.976878 9385.856696 34930.18156 16019.64777 18738.31229 13969.72304 25127.16326 20021.16328 15314.23598 22069.27515 22555.58992 29793.58756 15451.63763 27223.42515 14073.93124 12522.75168 19140.71631 14218.61545 31227.05253 19228.12341 20700.06412 16889.40936 11870.47472
Glycerol 3-phosphate 6344.544807 7456.675874 4423.179593 8783.006548 8224.922496 3481.993338 3587.638425 4654.933164 2302.284642 17769.60687 9760.450453 7756.110039 15316.71751 4101.875609 8370.279675 8358.496489 5447.630819 6502.629118 4304.606361 4060.761637 4498.608793 11884.58232 16401.31058 2319.004575 2586.509931 5566.569115 1716.452873 7370.930212 7737.984621 7435.804915 8623.611921 11409.21144 7017.688615
Guanine 116083.0482 158015.1076 118090.3694 265556.3072 144358.4972 168609.3158 91082.78232 162612.9103 97784.1394 442405.1677 248043.4052 3887.509572 743900.5363 72468.39623 183202.3941 122372.0498 112053.5319 161430.6932 104653.5915 242963.6217 186574.2179 209475.4329 309999.5259 64014.74611 67582.5059 137811.7907 79231.58418 242106.2529 181232.3257 127407.7841 252528.1843 440256.6912 139338.3948
Hexanal 298178.4952 499591.4926 460053.3569 969326.5565 1193888.566 793099.4301 520879.3256 618096.4284 403101.0512 3047738.641 922181.8986 1447906.563 1821192.045 698482.9309 759656.5607 3610895.955 981623.2851 757708.6487 528828.0122 809932.9808 849956.7082 1122338.387 1637426.928 726941.8232 518304.8297 496901.1781 492816.9951 511494.9777 1023683.666 570478.5808 1101236.291 922673.1909 510438.5432
Hexose 1000816.69 1290660.955 1132611.218 2547306.209 2274129.481 2295280.009 1312121.919 1895645.66 1722695.88 6545965.849 2278468.549 3866299.366 3066731.154 890472.1907 1120929.715 1136538.053 984731.3833 1113870.852 837091.8486 1128441.941 2193125.811 2798397.238 3750889.675 1443116.57 1012495.6 1405379.526 1269733.802 1413953.244 1400577.548 1303580.061 1561480.272 1518960.451 720412.3156
Hexylamine 592723.8478 1355800.903 849712.0102 2014009.653 8458982.689 4994367.321 919564.4758 2742892.392 1501883.98 4563479.692 460593.8667 1211189.259 7257729.983 461818.2409 619050.1008 1558848.39 1599181.344 1036202.881 816136.453 653499.7669 3022529.426 1101600.062 2646861.433 429127.001 335251.9542 1849290.876 880814.4516 1149637.58 454867.1585 232510.5887 3773673.531 3027133.54 1629238.634
Histamine 13965.95518 4727.36118 4512.670994 10945.96034 6053.261536 5589.47719 4381.137861 9249.664947 3205.764406 51219.53128 18478.32662 12370.03716 10936.66741 3933.62234 9479.9734 9774.256306 8288.565374 11703.01901 4174.339426 4933.56771 7144.022314 4448.790302 9790.826259 2225.037574 6654.080877 5991.282069 3556.927728 8808.147887 6269.266002 7731.588547 9899.535867 20674.84433 5022.848685
Homo-L-arginine 31933.04127 39636.88106 31351.01705 79823.08059 92260.77924 77722.80553 42511.30501 63116.20893 44171.48565 256978.5422 76371.79843 117245.4327 135641.6617 55649.67262 57693.60348 50499.98513 74420.3897 56860.95386 48179.57998 52447.51716 84885.29052 101705.2782 101596.8153 57791.43602 42070.42707 41366.32966 33169.40875 77164.01329 101463.8806 63273.75854 73833.66076 60317.2206 38615.75561
Hypotaurine 7594.922789 13471.78483 10183.24825 22401.86762 27339.92717 20881.4672 11817.01526 19655.4566 13491.17683 31864.50468 27876.94128 29952.19743 21228.10982 8623.518139 4695.603403 3974.267088 3204.916011 2103.379037 1885.527589 6406.971628 18491.29856 28190.21939 32905.30654 6886.290859 7492.960004 9304.352257 6056.833265 3414.126028 5495.570776 4108.897146 5615.659603 6159.626947 6723.467971
Hypoxanthine 2558526.468 3392968.186 2310829.33 4784183.443 3583182.337 3378476.521 2416822.97 4169385.107 2378851.337 14708471.63 4842369.365 3070256.561 13693343.98 2444449.914 4448324.469 3664442.893 2276166.585 3878260.204 2322765.946 4361085.833 4185300.08 5533148.88 7708030.19 1842037.105 1623330.276 3141499.441 1770581.124 4528030 4396822.13 3211478.939 4974116.607 6725912.68 3263708.154
Inosine 945929.9188 1280722.941 1085676.363 2359706.455 1916517.827 2042393.026 1156151.655 1663330.538 1260554.729 5479195.647 2168641.005 851.9446691 5253323.396 1176351.815 1902616.947 1504100.916 1331935.657 1891895.007 1112269.075 2025022.812 1846164.693 2409076.782 3198968.493 928583.027 844100.1113 1303579.431 976538.8879 2113739.697 2137493.798 1604714.644 2467711.362 2779133.616 1378136.3
Inspra 666.8316767 997.8892166 896.97979 509557.0619 513848.0853 424683.9444 93545.4401 102261.7188 75859.75304 389437.2725 166538.7725 195052.4202 186792.1451 138659.57 176215.4582 81465.72493 155304.6626 1488.554848 52065.67546 1731.239592 41504.95187 101459.841 521502.9749 344122.6488 161058.203 78449.76485 98609.28359 11698.49173 226882.9918 697400.8496 11552.45998 207129.0257 108634.6652
Itaconic acid 1074049.776 1503850.119 1243400.091 1982492.502 2246896.381 1987383.104 1165218.606 1613562.464 1320341.164 7026796.395 1870645.565 3065639.847 9737177.785 1883301.907 3166529.053 2616713.68 1894148.566 2915722.291 1826248.665 3010506.926 2009585.787 3162431.328 3264405.999 1012100.714 759035.4716 1096649.45 857401.113 4200392.064 3403264.842 2408680.496 3507575.555 4356116.77 2548970.187
Ketamine 1854521.977 1729663.78 1795989.381 1093421.377 797421.0035 890281.3813 547120.3503 3986260.914 2082638.649 19163387.79 4286063.645 7200820.835 3599407.374 536670.2021 908803.9308 4627764.587 503014.1115 2503290.101 2082432.768 1731455.293 2366112.302 2334055.562 2869239.124 1123781.349 1251322.728 2909254.318 1747236.074 2910669.444 2296567.527 888957.9628 2667290.287 4576344.352 1931165.571
L-(+)-Cysteine 3258.091916 25143.74146 3772.68456 7290.995708 2975.448481 1082.228386 17200.77345 64231.64563 24115.72743 32796.93459 18632.56438 1681.863032 2237.358768 12818.01978 887.8445899 61178.42719 42716.9523 12843.79389 18977.40439 963.1855519 9280.348929 31567.12711 32805.29215 9728.10769 4697.438237 20733.50296 2545.368475 31703.3741 27245.55805 934.4592666 29765.57207 56566.87604 37689.17697
L-(+)-ERGOTHIONEINE 64468.65718 72865.23106 54394.58392 34094.25172 26773.2729 24096.40433 62175.36513 87723.61473 53586.00397 119078.9788 49920.88423 49195.85937 56983.55248 18001.86364 11614.74613 24775.95077 40724.12631 53625.25675 23116.59383 52908.22925 87705.42857 104944.5387 121432.8278 25811.9873 22643.24928 26896.95235 18219.03843 77226.84936 33220.64509 36702.6751 71884.85656 42864.98577 37167.89362
L-(+)-Leucine 429998.2509 903507.4627 677590.366 1008061.603 968915.6243 915381.3773 584765.0002 1005090.354 796003.3865 3174791.425 1148463.619 295332.3268 1222659.603 235009.5105 393767.798 413850.1627 304158.464 249334.9949 222265.7028 404542.3558 1322392.752 1387958.795 2477030.844 510180.7478 385813.1806 669907.6525 493509.2921 446552.5552 438398.1236 437506.619 492747.8499 572741.7274 382560.2048
L-(-)-Asparagine 14852.061 30666.47131 19411.93207 36714.70164 38189.19499 35439.54656 21003.18022 35908.74866 21922.68638 117727.2718 44606.29543 58638.2865 60096.24452 10135.24799 18384.77007 16795.05656 15194.9299 16720.54279 13670.30091 19096.62731 52034.327 57931.24689 93619.74205 29466.56197 16722.3078 19433.77939 16002.45503 21160.25362 26819.84409 18966.85608 21910.73165 20658.87564 16255.28242
L-(-)-Methionine 158131.5653 325171.9313 230494.9478 361465.7815 264242.387 279463.8321 214745.6503 408318.5116 285790.7189 911837.7923 441697.3467 578354.0701 460630.0054 99074.77597 136128.3872 176418.1272 114527.5025 105820.607 98181.21069 170094.9801 436501.6642 533896.2678 866801.5749 182865.7751 139731.0495 283337.489 185805.5454 162483.4644 187928.6004 164972.9692 221516.3494 270788.7191 161652.3743
L-(-)-Serine 12837.08797 23406.10306 18083.04845 24531.97935 12237.77806 17660.18932 7446.26678 21462.08327 16954.54277 44368.68902 38711.27644 44288.09136 55099.41412 5215.148925 19168.1449 13992.81861 6916.948316 12100.60099 5089.150099 18468.59778 15759.04428 19771.45498 27271.78015 7008.225227 7777.746373 23009.87787 13812.3633 13804.82556 10395.33804 11919.2781 16693.63364 40701.37472 14738.69989
L-(-)-Threonine 123795.8318 186156.0489 173557.7119 365186.8933 326265.2662 329447.7244 191934.653 311269.4848 256002.938 994243.5796 383586.5796 558842.6849 519822.1931 129036.8235 173260.0213 145995.7754 123713.3789 137301.3591 98440.24213 145572.1103 353643.5384 407738.916 617373.4517 157162.8874 124860.8944 216454.6316 166991.8331 201027.1868 181438.5655 162262.3587 187515.215 221905.675 124241.9324
L-alpha-Glycerylphosphorylcholine 903700.6966 1169905.457 692107.3277 2260347.294 1615179.029 1109841.746 848207.2805 1532933.778 618182.1831 4553450.658 2226030.775 1696806.776 2685580.301 866631.6494 1446939.471 649997.8711 944659.8367 1234042.567 553049.7247 942673.5087 1598400.248 1843650.28 2559974.825 661317.0323 669427.5291 1012816.903 413269.2867 1281398.602 623938.3317 886342.4439 1545179.577 1003500.956 561895.6529
L-gamma-Glutamyl-L-leucine 3479.810257 4698.883189 2991.627242 5593.212827 3739.733962 6674.25842 2372.792002 4715.044582 2378.963297 6502.55353 3286.658583 585.5727779 16556.62605 1061.531504 5307.38895 4638.152201 587.4930443 3640.021295 1459.767975 5071.968112 3608.935205 4721.347421 10041.51912 605.1872675 1752.800317 3271.719836 2786.925414 5387.750372 4392.083013 4086.787536 5502.35131 8436.113171 3430.644683
L-Histidine 335905.4526 616721.8158 419800.2524 884300.4712 759267.441 633781.3604 530648.8691 770195.2556 565625.3307 2628924.977 917498.2399 1118995.7 1518139.51 314042.6943 480565.3719 458073.1365 394044.6382 457063.3326 285763.8436 564301.368 796512.0458 1057084.82 1520187.928 423028.2937 334834.1702 571906.5103 366747.9934 534790.0156 571694.0444 441575.8538 616428.3155 339110.4989 403325.3107
L-Palmitoylcarnitine 52949.45235 5689.353094 30613.94044 112341.8002 129673.1575 104632.5211 31177.45615 69954.77465 46123.60828 177733.5462 78873.94343 86458.44841 300909.7871 9035.715103 95327.88692 36440.29746 237569.4419 114866.586 9387.150856 212070.1525 189247.1417 23624.14385 59288.72846 77844.4885 71432.72541 66990.78624 57606.09169 290540.1812 8904.465048 54692.76778 53813.18222 129502.8715 18440.70821
L-Phenylalanine 786373.1608 1400837.901 1118560.491 815488.1769 1365357.104 1415355.014 1060337.456 1439655.331 1240713.332 4456229.629 1854053.324 1166.334076 2649772.286 399196.7441 691747.3268 681468.3662 529629.1121 520510.5679 360884.0461 830542.7797 2035764.344 2063227.51 3625823.741 787800.2105 716387.9862 1049761.801 816732.006 858158.3473 735493.8988 759334.1827 911185.8826 1236715.855 825490.1346
L-Pyroglutamic acid 34484.94419 74125.12367 54214.61604 80397.71946 105657.5062 72562.6022 62809.10813 97157.42167 79015.26427 417061.3873 99720.37911 183412.9049 351075.9827 48681.83021 73431.33756 76286.75553 51670.30891 73064.50593 54496.79472 87263.74576 95049.2031 127691.1774 154883.0486 34823.36318 45531.93521 79118.04839 56689.42764 114644.4663 120454.5497 89155.21455 106477.0013 189850.0949 73320.71416
L-Theanine 7352.805192 10417.89346 7020.444061 19015.07194 15767.70889 15208.61094 6407.411424 11421.09372 6302.369354 50630.2388 17220.58991 18271.09878 35089.63244 6552.583688 12551.36718 9236.821858 4445.621792 8829.139708 3513.260996 9431.915137 12695.98532 14516.54845 22710.37064 4499.01295 5426.246542 11167.49892 5428.404649 11688.5654 9636.91678 9070.956682 12136.48966 16356.70796 7330.141054
L-Tyrosine 364621.1193 857723.6073 511571.2722 845747.9547 702797.7568 654985.4606 497788.5077 840024.2669 583547.5865 2716700.031 1045728.772 1230005.733 1747196.95 246359.1867 402940.6053 401441.0476 272207.3343 295006.2676 201828.322 634763.5565 927607.4188 1117322.933 1911001.868 364435.8736 346677.7865 720323.1606 448763.1693 419797.7733 428585.9959 422033.7149 557848.0402 861975.3034 457280.7875
L-Valine 542478.1412 828849.6812 664440.6717 1230507.1 1382189.434 1105637.789 571920.162 1062564.852 777024.7058 3819519.182 1188517.684 1429650.368 2281005.727 598136.5908 830582.7371 499841.1495 510166.7163 648078.3884 459024.7469 795799.5662 1266984.209 1481120.224 2554779.186 616633.2544 411137.537 638538.3354 482587.9369 850134.7291 1151593.903 839242.1291 893018.3689 1038570.261 639391.9402
Maleamic acid 19736.56131 34074.53038 23827.92462 37529.48289 37841.90703 33003.7226 14983.55086 22582.30737 17644.88498 146732.4435 37324.3586 56693.02493 203803.8102 41344.87922 69596.97514 56658.06942 41392.72228 72741.69216 39328.38488 79514.58479 34542.48038 75170.13936 7826.388854 19082.75425 12300.52378 15880.46484 12234.51419 85878.71223 89322.66152 64082.9666 99383.13832 95424.18269 54877.39202
Methylphosphonic acid 13310.14874 19084.0437 15571.41665 34799.03111 25103.44721 29026.66388 16548.5912 25163.24837 17859.5254 69606.22263 32539.32727 644.9697891 78672.55036 16025.49963 28500.251 20915.57362 16565.40183 24677.26326 13823.55199 27523.08834 25557.83885 31441.39621 44192.89691 10443.4116 10428.53037 17677.81538 13117.54681 30456.51207 14786.77247 22286.63842 32068.93951 42936.52331 19956.36749
MFCD00025555 2199.31626 3413.846062 2375.267071 4752.694053 2993.339137 3675.344884 2498.862607 3814.110201 2897.83271 11947.14793 3433.713497 6105.251891 9965.78943 1590.73448 3345.215465 2071.304076 1059.744768 2628.083737 1306.533714 2288.705147 3887.690756 4522.223066 7434.205077 1058.033466 1265.471314 2451.650632 1967.780823 3233.64716 2438.917407 2059.211418 2266.20623 3914.74224 2015.634343
MFCD05664273 9168.854709 10782.19526 8053.879733 9710.068323 11960.97905 8951.531506 5978.819734 5165.019878 4332.17563 19121.05296 3572.579736 6223.125816 89943.42753 16811.93209 27900.78703 19955.66637 18326.40843 28001.16284 16877.88033 30235.40475 10809.17695 12672.44886 13233.34803 1220.108747 1972.334477 1492.19399 1403.62948 36850.70083 29390.72626 24378.36992 38469.27941 46102.26211 23838.76751
Militarinone A 294.0574108 452.147344 402.4163749 51074.83717 45063.1587 35706.56459 6264.930856 15775.26821 9391.033332 47386.2902 18718.92482 19654.38491 26508.24977 10530.21006 21291.53664 9519.839237 18049.57696 589.6982936 4284.69007 670.0163284 4351.626678 15149.73821 43167.47996 40831.1898 22149.0553 14053.67855 13912.59691 780.9817106 35339.23447 74902.51885 835.3911473 29456.64752 13137.93381
monomethyl phosphate 59961.02445 92575.17875 52124.66966 130175.2526 141859.0747 76557.3474 86495.89744 113633.6881 54150.26686 539555.2562 133999.4476 102873.9209 227083.0805 72736.64428 52731.08212 85355.9336 130647.7248 99765.31911 96642.5676 104665.0971 111230.7452 127162.1046 188678.6955 61202.05948 47174.1952 89214.52083 43302.20678 124174.5392 130990.7997 125062.5319 156977.6161 180299.439 66126.3705
N-(tert-Butoxycarbonyl)-L-leucine 4684.201146 4168.450506 5197.590206 8857.482162 7348.134316 10398.53756 6633.505694 8354.504101 8008.251698 24621.15981 13214.45149 870.3794271 20797.48375 2899.541647 6408.111465 5262.183164 4676.818586 5635.603802 3534.438122 4347.336804 14506.42084 8467.829853 14956.33961 8524.120556 9136.81609 12722.41102 6373.20939 9364.491831 12503.2996 5033.607709 7163.116409 10162.32732 6359.851424
N-Acetyl-1-aspartylglutamic acid 106164.446 151523.6401 95715.47242 120832.5084 150657.9453 97810.0376 74637.00112 68428.30594 55445.97097 246669.445 60658.56633 63757.55708 1495424.396 226172.5001 450671.555 293580.7883 235582.0573 386620.8072 209396.204 457623.6145 133724.2725 157397.3423 189299.0765 25838.88883 23997.74439 24282.23456 16441.00976 581968.8583 379651.2556 341096.1857 595593.2246 805463.9653 369089.7602
N-Acetyl-L-glutamic acid 302.0491552 1184.8071 491.5154861 714.3875125 845.4297663 671.529348 408.2421964 865.9107127 394.816183 2615.275186 957.2425045 1299.630953 15156.41126 1742.545742 2083.989975 2473.522179 1190.108929 2202.331841 1351.242833 3598.004352 1264.246999 2325.98779 1194.861447 409.2890731 355.1484964 363.4758757 317.3645963 4261.508337 3046.120332 2615.336738 4333.622913 5353.500998 2407.534915
N-Acetyl-L-histidine 17252.51618 35485.19544 22249.20659 34740.52962 37195.82805 29150.09118 27095.36955 32703.04267 23222.24397 126576.2388 48715.84611 58303.6522 67954.78101 20573.89086 23331.44918 22892.38182 31543.2419 27365.22146 17000.16652 41365.65507 31463.37681 48971.47056 71792.37046 20173.48942 19596.79728 24524.54698 19139.86501 26027.0344 43657.12053 27614.09766 49385.15637 36870.88171 23179.93599
N-Acetylglucosaminitol 11726.15225 17935.54055 11661.07616 34662.14328 42386.01083 27230.88125 16228.19501 25040.79282 13318.94556 105673.9212 34339.27702 37751.27558 60099.12162 24232.81507 26877.25968 22341.40773 31767.07639 23275.78426 21222.42788 25008.02381 36888.64838 42048.27917 48274.11543 23605.80852 19223.66561 19267.80482 12306.06066 31494.47964 41154.01381 27792.07781 29007.30051 26763.7469 17774.74738
N-Methylanthranilamide 55377.10889 79185.9557 42155.70055 103232.892 119070.1333 91999.76219 65946.53108 94401.34714 47169.39127 407624.2402 141152.2854 132808.6379 238071.4577 94638.0213 97453.86094 62355.53581 112718.6382 97534.57991 97242.79453 111670.1977 130344.2916 165469.9454 158924.688 98720.61209 65038.87885 73392.68272 38655.93293 91801.64119 172372.5617 93152.53693 116453.1562 104940.471 77066.6991
N.pi.-Methyl-L-histidine 13887.70983 27683.77628 17044.71908 31793.46714 26396.56516 22048.71766 20499.75001 27352.56988 20011.64329 99809.31501 31483.74831 38354.32074 49477.36378 14254.13274 16313.22367 17752.00023 18386.28219 17369.63764 10077.73362 26254.68669 26526.48107 50193.82986 58765.22175 15396.91631 12489.94516 17258.0916 11625.25131 21283.79688 23493.88478 20827.25192 35920.21464 22966.94034 19778.16644
N6-METHYLLYSINE 132844.0231 206680.7079 165694.796 335694.338 284862.3096 281633.2579 173590.5416 235673.9854 181117.8464 751880.4946 330139.9769 397911.1565 567412.1071 114552.6112 207685.5824 156222.7407 133496.3485 190923.9239 97218.6633 198242.6038 253314.0625 291656.0757 435959.4643 146718.3962 108683.0875 186635.1005 125900.0896 221150.5861 189204.0433 141788.6312 227238.6847 298307.5217 142912.2354
Nicotinamide 642689.4625 916676.9759 672612.3138 1352267.039 1126270.552 970077.2316 636921.7021 1155504.14 697243.6491 4198600.335 1672640.712 1764751.001 4898046.83 1010684.667 1578214.815 1315306.767 886110.0117 1321368.483 958391.6536 1461937.679 1115318.924 1498241.542 2181253.985 474570.3669 452341.0666 831616.9402 500469.208 1741835.509 1469108.755 1278988.037 1999611.436 2374670.195 1201149.711
Nudifloramide 3570.512015 2675.84508 3051.62678 3791.240022 3152.989249 2816.321094 2756.331985 4570.385038 3122.803346 19525.5302 2379.360166 607.728781 7048.016853 1764.292211 3468.761991 4402.369049 4780.147145 4810.470287 2090.736612 4150.458531 3162.623145 5933.126597 9041.984536 2488.220868 1355.516209 2343.449021 1213.532145 3170.692444 4293.180059 3998.846265 4681.240403 5080.900345 4201.642289
Octylamine 7814.322711 22474.19873 15503.325 32436.19078 200501.3358 121342.5961 15607.20187 44919.05657 32929.97866 64693.31271 8848.4436 10672.12213 102265.3749 9818.936551 10188.84232 25590.64336 28134.63946 19128.66713 12970.37004 10707.60369 55399.64881 13113.64643 38492.91919 7232.675492 5987.251499 27899.93411 20738.47949 19314.78511 9062.929022 5807.380411 62257.18588 46145.56272 23101.0343
Oleoylethanolamide 867.0330109 310.7870442 823.0162902 3976.347459 2442.26901 3840.320375 721.7907829 1039.257552 1627.561326 4086.124639 1605.741387 3516.468015 5416.493284 366.1294064 1179.725551 1108.206754 1449.532178 1012.78206 319.7798864 1921.11184 6072.248879 634.6075075 1732.456732 750.4279112 1080.834978 1159.231567 2497.714116 6077.441255 662.0988669 2103.667567 1046.983437 7846.666306 347.7248322
oxazolidinone 123795.8318 186156.0489 173557.7119 365186.8933 326265.2662 329447.7244 191934.653 311269.4848 256002.938 994243.5796 383586.5796 558842.6849 519822.1931 129036.8235 173260.0213 145995.7754 123713.3789 137301.3591 98440.24213 145572.1103 353643.5384 407738.916 617373.4517 157162.8874 124860.8944 216454.6316 166991.8331 201027.1868 181438.5655 162262.3587 187515.215 221905.675 124241.9324
oxiracetam 28591.48841 45976.63178 36736.77432 81327.64222 58207.74452 63798.10749 39898.43394 76057.92227 54163.06746 350792.0405 106929.7455 158770.3119 115302.3735 23768.40267 39851.23706 43633.53155 22044.67237 28771.34493 23259.48748 32481.87864 83986.73557 80464.22494 158039.4782 34612.48688 32160.30407 70770.41231 45368.05872 40227.39835 44771.12712 38690.23639 39342.31436 69305.9437 27998.61846
Penamecillin 14711.80831 23231.29099 20248.70837 3244.697587 45105.78601 49503.25785 22751.15822 25615.26191 31858.61328 95660.23815 41050.06949 67105.30177 52615.81411 18596.54452 22688.96858 19666.04102 17708.48345 22401.4427 11835.00954 22657.25627 33679.83194 45401.06683 60041.53142 27705.4645 20795.82865 21558.54039 23293.21883 27425.42873 33220.0651 23911.42762 25308.4464 20929.78794 13150.57186
phenacetin 201.5806851 800.695085 407.4124927 1025.650018 1321.436907 1040.5788 649.6657203 633.2701124 413.277222 107604.4658 35164.30675 642.8389106 1478.457814 627.8619838 847.4088818 521.9954046 2133.61879 913.9499205 656.6321211 459.9946311 1634.249608 2924.061353 3946.68009 1116.317452 3285.857117 1893.569711 2857.830051 1582.735778 1037.959281 632.6494414 857.8694839 1715.693191 427.0047385
Phenylglyoxylic acid 12034.62373 18274.20697 29390.84553 70146.60834 53653.31091 67060.57714 28666.77044 24380.12812 84161.86111 135831.529 64674.33141 102969.3377 48106.11911 26585.58461 9425.864199 18696.15948 35348.40752 40789.03142 21995.75669 31134.49171 36872.15956 40867.2772 99151.55549 49511.62018 29967.80695 22408.08803 67246.41254 40045.49096 37504.82228 35074.92751 46975.7959 17700.22834 9968.869568
Phosphocreatine 12493.32 10637.19847 3232.276871 15424.73063 3321.277655 3057.452396 3259.125751 32982.86875 9692.873857 96138.47815 16444.10928 7678.720857 239176.8195 9731.245075 18937.84523 15748.53947 8542.783473 11861.66396 16591.36923 1848.416424 38136.75417 74034.7636 48487.43696 1632.632783 6122.36595 21490.32068 2539.700423 55354.95933 41046.3116 18285.33354 36073.40639 60688.05669 22078.21248
phosphoethanolamine 51457.20239 68359.60852 44217.56173 113387.1972 111141.4124 58451.74412 38285.35177 61123.52571 27593.05642 246899.6656 56756.80446 45788.52881 126359.687 30504.30855 52924.73783 41440.13956 23472.30642 46201.52234 22569.92717 43739.06743 111105.9245 135451.6763 173335.1551 65732.84097 33816.75614 40421.89204 14105.42678 50987.76513 64110.36059 42723.17234 51431.13768 51162.54943 37681.34375
Phosphoric acid 165321.0964 226703.4235 119495.0054 342704.7639 237013.6681 216095.9741 301266.2913 263367.7795 154494.9249 1610835.227 315165.0712 377256.0854 1490528.874 155802.9722 287915.8925 233925.0171 175944.1003 254734.0993 167063.7138 294954.7987 508858.9757 298741.0117 515732.6725 137089.1806 81821.43515 163570.4726 190928.192 493267.0616 509355.1059 387847.5518 360361.235 474407.8183 231939.7265
Piracetam 4068.859703 3377.846654 4136.041643 7152.108857 6677.203588 7664.982813 5023.549519 6732.24717 3615.879024 21699.27177 8545.316901 14399.73232 21921.58177 3362.004447 8263.140769 653.4788574 4897.423131 6885.227983 5012.994908 4519.592605 7338.923632 5760.788818 8100.179185 2099.824695 1912.667033 4522.822925 2330.996977 7893.525132 6138.468371 6695.10679 6360.980577 14896.61826 5366.56871
piroximone 7316.263043 6981.182651 4747.179967 14227.54611 14998.43811 11957.15716 6717.227925 4142.712235 4447.744977 43355.9305 17387.79731 19626.1867 14751.97036 4319.570898 6848.743422 4330.072895 4266.399842 5334.925895 3737.385493 7095.649805 8906.198216 13143.35115 16655.50975 10551.92199 7042.4825 2793.140956 3860.214167 6666.038468 11687.89694 4748.107341 5853.062689 6407.241671 4553.009661
Pirprofen 4684.502411 2854.118857 4602.479633 6047.074873 3880.971187 3393.267058 819.1969085 4527.373802 2803.255488 59717.96148 4900.392918 25745.51658 27180.89718 1102.785602 5659.106244 3495.305749 958.9220082 8986.862132 3594.556473 3196.249913 8412.794481 2050.097696 3020.109237 858.0804274 1251.232012 3911.914106 2841.310041 1430.739785 1144.20042 2000.018593 4823.97614 8599.52766 2185.417056
Pregabalin 6697.32121 11250.70517 6364.553051 12945.09611 10096.74638 12776.36806 1857.355129 11919.68882 6815.774051 24564.05701 13689.55006 1066.016542 27784.05816 6872.129561 11794.77323 6699.92676 1422.722125 10368.73629 3749.563516 7158.556242 13472.68244 13534.08518 15644.87068 5722.617303 1736.174778 4337.629295 3159.765859 11913.63596 14476.15979 4082.517265 7155.271692 7472.523276 3123.086105
Propionylcarnitine 24166.79738 32441.8031 24817.19131 73599.0568 77747.94971 64502.0062 30583.244 50504.37915 34240.84577 176762.1495 64333.68958 690.1452589 215666.2024 39040.03913 50256.28462 43731.61298 37169.2062 31930.02703 20499.22376 54233.50495 35521.94415 49650.44469 106589.8362 30003.00632 29443.9462 35937.7614 29260.61959 66127.3956 81217.51545 54501.10834 84628.64463 84728.43642 57477.59077
Pyridoxal 2726.255519 3338.046751 7156.141609 6493.727111 3181.990809 15078.63517 3114.125801 4409.183953 9927.480792 15067.97306 15318.85434 39489.33267 8035.672348 1517.867517 4830.136378 1268.925425 2279.246512 4960.315938 1933.339387 4827.828154 4458.88723 4359.238577 7989.59697 2500.291355 2849.686711 5821.033926 9239.438481 3141.172648 3996.897172 2081.887981 1741.219117 8246.681949 1658.732213
PYRIDOXAMINE 23083.58476 30880.64791 17526.75381 63497.42328 73167.22302 40660.05106 28508.96995 47512.0802 25418.17547 186436.9733 67932.89097 62945.36988 99891.4882 42307.16815 43569.74536 35631.52082 56955.16313 41677.19756 40893.74193 49331.74152 55790.01744 72166.49217 72523.96202 45705.25179 31703.99074 33325.31935 19896.10741 52028.26278 74311.25363 46752.06958 51962.68661 49148.57877 31882.45384
Pyridoxamine 5'-phospate 5055.308053 4523.574721 7088.596671 14393.7708 7733.890317 25155.77178 7430.734743 14089.28958 15332.26558 43509.78485 30615.80415 54435.87473 13602.79882 3674.271808 8105.857094 3592.163227 3454.568995 4744.891785 3191.426318 4638.052234 11973.27808 8700.789058 16393.84214 5758.113135 6779.910358 12875.10761 16519.33157 8498.419629 9069.494943 6057.407784 3561.710411 7182.79684 4501.179997
pyriminobac 3663.955021 4526.715339 5250.231561 10151.81562 6779.349879 9965.434537 6022.073192 7072.903018 6736.136596 27674.26056 9327.173976 15426.56839 20685.96288 7900.500525 6188.557109 6127.106403 8045.662831 7591.052734 6805.859315 6617.582454 9406.721871 12997.3596 10531.89334 5360.629604 3557.253667 3571.875346 4249.759567 11332.28418 14415.11808 8343.424956 7407.415441 6755.989217 4328.941528
Raltitrexed 970.5520423 2840.261816 782.2322815 2570.949058 4989.474351 2439.749528 2482.856123 1481.193692 987.0216225 5908.709508 3525.445939 4390.138872 5041.561696 2023.653586 2444.23584 1783.097404 2647.00513 1657.981635 2177.162267 1535.572502 2890.468948 1982.012457 2955.499366 2353.712758 1627.608176 1826.92956 726.9856503 1647.23128 3061.803519 1543.278431 2519.013064 2270.436004 1090.331251
Retinyl acetate 37151.37104 7803.507648 11083.90033 52793.18865 56803.78519 40412.332 18363.83809 29277.56538 22009.43862 46194.78566 60394.91508 38495.88443 31418.87208 788.6583493 6753.41515 5880.525998 13919.4705 15803.15527 1015.243322 20889.98991 55128.10658 14521.8055 45299.82282 47469.48984 42079.25575 53098.03114 35350.35806 35929.52467 3451.671121 8243.325667 7395.123805 31854.47193 3412.429804
S-[(1Z)-N-Hydroxy-5-(methylsulfanyl)pentanimidoyl]cysteine 256393.2667 467038.6777 328664.6835 418530.8628 497127.8948 438530.0668 198924.3398 273226.3052 215189.9409 1784800.934 439649.5143 736229.1623 2673895.308 537373.2957 891550.5489 760243.6887 508376.84 931708.9268 529451.9753 1040964.751 448490.022 976515.7353 888990.4562 218433.048 160863.4117 193873.8372 153039.1011 1121602.995 1169966.651 849052.0938 1423847.172 1231221.528 706936.3394
S-Lactoylglutathione 1984.267056 2401.494563 1329.345695 32508.89439 21411.24791 14825.27103 16620.62262 15364.42829 1776.546219 69933.60508 31915.09024 732.5769439 26912.49734 9560.619463 24703.51964 8087.258901 7357.318294 831.7736003 6334.613572 17930.0483 42623.87957 22083.81633 16631.28365 10288.74455 6771.388703 5547.176877 2206.668302 8093.32075 13799.95525 10860.99588 7759.240013 5581.350648 6161.857038
ser-gln 54655.61485 80939.46506 66706.65101 156421.6451 187885.5944 171520.5951 77498.97621 102763.3313 90147.8446 459836.4494 165421.7545 244678.9443 243991.2308 126045.0507 94503.55613 103189.2146 157935.1802 120626.9747 108365.434 114521.6072 151780.7592 189475.7207 215067.2986 145158.8627 95390.43406 76098.0728 77868.13237 136682.3439 197625.337 121856.2101 147811.4448 114530.0196 77674.21684
Stachydrine 33763.60722 53457.19261 38787.84232 84445.59439 72332.31854 67627.70225 44421.9813 59919.18177 43859.47234 195093.269 86592.24863 95163.7433 140642.4351 31251.63825 55943.39004 41236.15118 35911.62498 52699.31963 28900.2139 53059.03298 69824.698 75594.32316 111782.4635 38584.3796 28186.05067 47570.80458 31354.3516 54697.92479 51870.23088 40145.84249 58102.16432 71548.96351 37250.58582
Taurine 603859.4437 846723.9813 625328.2892 1498204.813 1394012.31 1201939.756 808086.4585 1260524.46 847488.6621 4468902.491 1541257.594 1994943.638 2644229.419 963187.7232 968728.6548 1023172.069 972770.2084 1028867.381 823542.7873 1195561.887 1297796.636 1769390.944 2340641.223 772430.6081 683252.7552 896613.4867 669413.4716 1186973.198 1378580.355 1094248.691 1516345.551 1377424.629 803091.7915
THREO-SPHINGOSINE, (-)- 20734.11847 3171.253276 13302.04611 48561.4304 62950.44079 50433.03143 14875.35657 27072.91519 18958.32183 116020.2941 44611.51136 49921.47933 78822.38785 2252.33239 19756.73027 6868.620697 27092.3964 14614.39168 2010.932039 22210.31485 71795.53933 9786.16329 35215.82063 41560.58718 43854.91106 49722.0516 40670.66946 38400.10442 3330.729728 11914.57519 5975.820688 22780.25345 5252.436106
THREONIC ACID, L- 1859.508523 2531.217238 2241.203804 4465.980961 5689.957471 2944.47983 2072.081062 4916.805801 2131.830029 13453.24395 5468.955845 5382.796889 12090.10264 3888.053888 3032.54877 4603.407332 5637.318237 4312.984125 3462.421577 5104.58811 4276.901803 6560.338329 6987.102883 4045.956603 2273.18368 3097.777417 2104.976505 3566.736665 6517.243086 5110.872699 6486.701182 2376.527182 2055.612624
Tiagabine 5633.319995 8081.112195 5500.279378 17943.49864 17230.03448 14762.68611 10108.53789 12516.72155 8909.445037 47542.10189 16287.80824 25951.37857 24282.05632 14013.63285 11195.68794 11027.1509 18049.31237 12583.32208 11757.5486 11825.43908 15766.87779 21832.98705 19137.46333 16774.69243 10087.3189 8207.678652 8498.058953 13882.4814 28127.83448 14270.6247 13394.81993 9742.012018 8452.977946
Timonacic 271322.5236 143455.7022 228454.4274 116010.8576 58745.0809 69288.8493 26849.49944 94840.96027 77896.49259 93021.25647 142146.369 176534.3547 393022.9174 60611.50482 145111.4056 77015.18839 42083.25751 382351.6733 51668.81272 106902.1066 184417.4441 161218.9943 200761.8228 76392.94203 44353.04334 117789.3119 79405.03151 183933.5254 261354.0329 73399.52916 264191.5797 138988.9834 82339.92791
Triisopropanolamine 182150.5442 75942.65459 109660.582 103266.834 372001.9077 244336.0132 36752.64272 134395.009 72016.84309 579603.7965 115621.4221 214389.5521 1514500.367 656099.5573 387115.2609 621860.0842 54860.82476 310000.573 29516.9821 527855.2536 70168.20788 127866.4573 109801.1964 76626.19736 46826.98635 105971.0539 65846.49597 672435.516 1063336.621 432398.1782 825536.8709 811243.3391 342600.5081
trimethadione 8870.131285 14672.65416 7162.033717 17846.47755 17157.26065 14268.57749 8377.548659 14277.52699 10704.88784 56013.66697 21885.01216 17481.41144 55287.18172 8757.942987 16021.5303 14102.33802 9335.736397 17235.76391 9700.212268 13243.94601 14774.60493 26313.82494 34370.69532 8993.731849 4991.760541 7223.928305 5332.925793 18100.82923 18038.86001 13856.21165 12572.21456 14808.92825 10709.03067
Uracil 122425.7179 178408.0876 135773.0894 233910.0328 147159.1052 152299.0994 104586.1788 237045.4083 145913.4877 623760.9047 212466.3122 242032.0039 444083.3225 68574.95552 128426.0555 114469.7432 67642.25448 112774.5775 72120.26843 147295.4164 228508.3568 304616.6097 443368.0854 92015.5583 63740.59908 172364.9212 90076.38022 124355.2693 143285.3192 97109.36368 141626.6888 210289.3687 92292.05627
Val-Ser 2406.268832 2977.160959 1817.515756 7084.954908 5658.916477 5044.664441 1969.401201 3455.918135 21932.56931 10064.77616 4028.860616 4545.880681 9825.457696 1833.749029 3004.347499 2432.677098 1189.411838 2812.087501 1244.864018 1863.15919 5597.517277 5021.680769 7552.307095 2564.455218 706.0362854 1931.964952 776.8108538 3137.143866 94354.91822 2418.608984 2481.321602 3625.600131 1999.674354
Vitamin A 5532.781365 2151.236798 2557.018518 10646.34297 9019.267204 8257.496914 5084.036043 10016.32929 5466.678849 3332.955528 18999.23898 7799.87648 10885.78122 985.9013311 5031.917143 4837.655789 5870.477876 7814.762086 2305.46586 7411.755518 3387.998919 3344.355018 7581.043352 9064.458808 7464.192711 15787.16317 7366.313355 10886.95145 5385.957642 4137.312269 4147.246273 13443.15306 3468.910984
Vitamin C 4753.279946 6366.054504 7957.199158 15608.18974 17866.26411 19210.86003 7424.90225 11472.27964 8113.006766 50843.30343 15040.53391 28849.13203 31695.17122 10654.26501 4817.932627 12363.01057 13072.88989 12802.4297 8081.871282 10703.01812 12061.03038 18610.02599 24350.52206 10032.88863 9577.03339 9394.424297 7580.786447 14993.38292 16887.86896 11287.34872 17259.40859 13249.13735 6652.665336
Xanthine 129971.8364 211504.014 119131.1914 174159.2546 136271.7489 115699.0873 163881.1105 286132.5048 156089.5011 808114.5897 201103.8761 274820.9265 601026.8847 76772.15313 188871.4972 151978.9199 84655.93465 197242.589 86556.38192 179029.186 229769.5155 316516.9253 403919.8666 111012.6637 68489.81113 142187.0526 80405.00752 146463.8371 204730.8309 124599.6912 163418.9611 181206.063 114157.3879
Xylazine 2538396.645 2029609.405 2116549.878 3767523.443 2342053.701 2627452.637 1214637.133 3852588.357 2243408.735 16094326.45 3871471.473 5590028.7 4677193.1 1083265.293 2256411.802 3103620.624 1010119.99 3120030.885 1606915.629 1895940.361 1775534.369 2102313.34 5239467.397 1642701.436 955170.6983 1650016.805 1105815.453 2043752.359 2505440.303 1517959.492 1590393.591 2989469.296 1671643.084
Zalcitabine 6991.87618 14348.30799 11794.98549 23519.33891 24980.43794 22415.47259 14683.06883 20583.35461 14187.20913 74135.38236 25874.21073 37999.43687 43170.09858 16363.87919 12124.62571 15524.79681 23129.79743 15404.93808 15026.12207 17741.58271 20635.26889 24573.53209 35529.55548 19601.57991 15234.32235 10867.03175 10130.53864 20031.49298 27907.36376 21706.14412 25413.79981 19753.9551 12306.04768
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name ChR_1WPC_NS_POS_(1) ChR_1WPC_NS_POS_(2) ChR_1WPC_NS_POS_(3) ChR_1WPC_PS_POS_(1) ChR_1WPC_PS_POS_(2) ChR_1WPC_PS_POS_(3) ChR_2WPC_NS_POS_(1) ChR_2WPC_NS_POS_(2) ChR_2WPC_NS_POS_(3) ChR_2WPC_PS_POS_(1) ChR_2WPC_PS_POS_(2) ChR_2WPC_PS_POS_(3) ChR_NC_NS_POS_(1) ChR_NC_NS_POS_(2) ChR_NC_NS_POS_(3) ChR_NC_NS_POS_(4) ChR_NC_NS_POS_(5) ChR_NC_NS_POS_(6) ChR_NC_NS_POS_(7) ChR_NC_NS_POS_(8) WT_1WPC_NS_POS_(1) WT_1WPC_NS_POS_(2) WT_1WPC_NS_POS_(3) WT_1WPC_NS_POS_(4) WT_2WPC_NS_POS_(1) WT_2WPC_NS_POS_(2) WT_2WPC_NS_POS_(3) WT_NC_NS_POS_(1) WT_NC_NS_POS_(2) WT_NC_NS_POS_(3) WT_NC_NS_POS_(4) WT_NC_NS_POS_(5) WT_NC_NS_POS_(6)
(+)-Dizocilpine 580.4795738 222.9295584 707.7158824 616.6229536 737.0150755 4064.068862 193.4709822 364.678004 1016.674975 2717.796564 487.6608294 525.7088773 7795.570999 10374.43439 7437.517894 925.1402807 399.8322002 692.7397339 237.0663652 3889.003523 325.5356203 1022.539166 632.6333245 281.2575562 339.6344761 213.3760724 440.2369298 5888.668596 12226.33797 8436.73239 4635.068514 3434.640134 1647.040805
(+/-)-Eucalyptol 12235.06381 46901.70538 34943.77729 88289.81022 129482.666 83481.61959 46428.09717 56306.1625 71219.64802 311057.6745 102803.9617 151002.0926 166390.0034 62712.36706 71698.06462 85551.50043 114301.3552 59604.84173 47326.55672 64351.7651 75642.05817 99881.29539 63977.55551 62115.51086 520569.1734 42606.57043 416840.306 71478.73066 96843.34442 827107.91 99970.6807 106787.0244 44136.15965
(-)-threo-isodihomocitric acid 38771.60749 21199.31476 40773.91658 90296.39642 72468.74576 60196.23626 49073.73332 47577.30921 35939.05391 94292.46993 65569.83055 69138.23589 74753.56885 35118.33682 52889.10605 46474.03723 39990.33277 52315.77267 27347.02246 57468.66281 77444.34222 99011.8816 128678.8508 31286.3119 27015.17464 37704.95365 24232.86977 68496.94896 40749.96945 41649.32576 79556.58304 82057.96873 41916.46058
(1R,9S)-5-[(E)-2-(4-Chlorophenyl)vinyl]-11-(cyclohexylcarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one 750.5562521 1081.808502 859.1536104 35146.64472 48514.15132 31284.25131 1642.808437 5644.618685 3174.474278 15252.37211 6696.71657 6797.070223 10102.37462 20767.68561 11814.41778 8801.609206 6927.012845 1606.497551 1262.772155 1810.321382 1847.96947 3146.478548 48550.81203 6565.27447 7684.724961 9455.731842 4993.000158 1519.737894 5310.598719 23384.79315 2123.192352 7607.347924 4800.220569
(2E,2'E)-N,N'-1,4-Butanediylbis[3-(3,4-dihydroxyphenyl)acrylamide] 503357.2869 692470.2664 716818.6863 1595584.365 1976611.313 1852642.337 859333.5335 999925.558 991560.4632 4847234.16 1634587.882 2750094.32 2426677.015 1153615.386 1063502.903 1021207.06 1564073.013 1187759.246 1030749.986 1205801.378 1543512.896 1856341.456 1978962.964 1458446.017 966706.5179 757004.3201 915163.0482 1304701.519 2146573.33 1252582.351 1366829.32 952655.7602 710510.2699
(2S)-2-Piperazinecarboxamide 6548.949578 9005.188111 11008.24018 17920.05429 17717.53238 21860.77182 10072.7007 14236.36146 13558.9059 55611.60222 20162.9181 33684.02363 35057.42936 13079.07399 11206.24294 11032.17646 13295.90292 14404.131 11139.44235 18081.79943 15711.29169 22015.8191 29259.30747 14448.20244 10458.80771 9028.095076 13567.63742 16715.30394 23230.45197 14068.31321 18165.76555 15801.65785 10997.84672
(E)-p-coumaric acid 9760.12143 17721.16609 14511.55586 31944.99298 44133.35298 38829.09038 17900.20836 20490.05532 21431.74552 98367.26991 33097.58454 53161.17833 51839.51169 24853.25516 23339.99411 19365.28883 30416.16433 26769.93111 21530.92882 29188.73797 34596.41342 38256.49617 45850.09778 34172.49561 19693.21431 15320.84311 18877.63247 28868.14958 43228.70409 30820.1201 30625.81289 20634.29044 14255.08935
(R)-3-hydroxybutyrylcarnitine 4727.005622 10680.0826 6299.359335 16779.84992 12541.79588 11949.46218 8599.683331 14215.8065 9119.333171 44185.1784 13128.51276 17340.21726 34626.57541 5757.174758 8655.046233 10543.56473 8035.98437 6238.571777 4913.26178 11903.75323 13664.17635 16862.9533 22821.42066 6968.305977 8355.930046 8590.8121 9302.790294 8260.316379 23011.84328 9147.489663 8361.743127 13217.87006 9888.385582
.alpha.-Aminoadipic acid 67064.02999 66399.87064 60623.31858 71577.40056 88985.98572 66561.80764 73887.72363 98522.94914 69578.17498 211264.3666 71216.38763 89340.96951 145132.9341 26844.30129 64456.56614 45016.82686 95079.18119 107621.4729 60289.09703 57271.92871 76747.42374 92793.59407 148381.4597 43075.01275 36705.04028 69383.63104 40333.62313 83320.43859 71946.99424 51772.02317 79549.91952 115176.6592 57271.43056
1,4-Dimethyl-3-(2-thienyl)-1H-pyrazolo[3,4-b]pyridin-6-ol 574201.2406 466531.0504 527698.2185 327379.1578 326442.0456 335440.144 194085.926 865790.7951 474810.1158 3620248.564 859488.9578 1561097.658 1093235.532 212663.3806 351672.4322 624437.7525 185139.525 853876.7265 541942.8316 455492.9404 319733.3428 583553.005 530269.9511 28044.49154 198758.0569 463297.6866 324596.7167 250214.6366 59101.33292 275807.2376 674631.2517 811105.9195 291269.3276
1-Nitropyrene 8366.820913 1893.411902 17145.80257 17331.25726 18798.07504 41953.1288 12066.31188 16978.48971 22731.32534 60220.26732 28748.56522 64155.52006 43156.77336 18992.15517 2960.909302 14736.33306 23672.16114 17317.97694 18212.24449 18454.39009 22314.39572 21039.4042 25389.39906 20880.07133 11954.84216 10064.92143 14915.71204 17669.34516 26890.05953 17364.26231 20547.29437 14167.13329 11830.88121
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 77621.78673 69415.53877 32477.68784 158427.6946 140394.5699 156139.284 67691.14525 73266.54239 28384.84187 510986.9423 148552.2229 357527.7905 384584.2872 65839.85841 119051.6681 96476.45297 71906.99084 108352.0656 33645.95423 148072.4172 96546.46172 75902.8608 128164.5821 69981.2592 55940.82982 60088.89035 53509.13545 144598.3499 103205.7263 99691.32414 132848.3204 163590.1159 80348.53872
1-Pyridiniumylacetate 47608.63127 34806.08116 29970.61085 70146.82864 59719.77405 53136.61809 26679.92885 51001.22507 30628.28359 141546.9236 51753.68354 65271.51769 171047.2317 35148.80592 67510.86403 49415.41868 32038.02412 63009.38127 39791.06343 41287.62446 71497.68106 59712.57985 93017.41982 26616.7889 14733.97658 30084.9181 16580.59289 76490.6122 52841.60291 55429.7094 59593.9523 100590.7538 35864.97884
1728235 6281.143822 2435.433657 1958.947149 385853.8284 549515.6798 216814.0783 50234.86948 78127.97151 35828.9705 541401.3654 99112.27135 104131.0998 985610.501 22800.52815 275622.5718 67080.29785 428611.3892 3699.235931 9442.405155 7494.783513 15023.69429 4629.584003 9582.210041 13356.6974 241241.5408 199349.1734 104001.1062 32980.27939 4402.467004 9097.88006 10061.83719 158912.2076 24514.90418
2,2'-Iminodipropan-1-ol 340.8968288 528.7150991 3581.902259 4609.310185 21953.29912 12453.4569 7476.250738 688.3307461 565.8572588 2849.208438 908.2485365 1454.228232 1920.853641 661.8918238 752.1200957 614.2206894 757.9283902 702.6717692 3684.923355 729.353113 18335.33796 17339.02225 4653.393037 134303.6815 8056.221523 498.9843623 10377.0744 1652.822032 1704.01535 2764.983716 1482.371757 3169.918933 509.049857
2,3-Dihydroxypropyl stearate 120.1951518 149.4429646 98.40486708 4720.720063 10716.24679 3819.652344 1534.737225 1597.915987 1129.336933 7146.677389 1094.452732 1382.264902 9669.643294 859.7116658 3401.065476 1962.70649 10399.90258 229.8645493 178.334529 264.2299319 342.1455376 401.9122028 465.5469138 228.6997772 5567.740799 3366.294207 3490.436699 332.5711917 371.4347285 235.4320788 333.679602 930.2374093 219.0164199
2,3-Octadiene-5,7-diyn-1-ol 32049.22777 76071.758 41190.50675 76975.41202 67806.8038 59684.79569 45129.4134 80646.89061 48427.21138 252076.0147 99884.53772 105080.0636 156142.0061 23052.94721 37285.05301 36962.61939 29820.96569 29635.4696 21939.09714 63545.25987 87325.60441 100757.0926 174094.3476 36735.44015 33772.4344 66618.31901 38305.67015 42670.91555 46565.77798 42137.76056 53268.74237 76710.18235 42954.61294
2,5-Furandicarboxylic acid 10864.58932 6247.199438 5259.459699 2744.038772 1330.616851 859.761844 1072.534118 1431.523255 749.4105655 2154.890327 4026.00501 1496.009486 8519.445424 481.0420921 517.9900413 502.4339648 581.9341812 605.8551929 386.8208573 916.6469853 2725.697715 2589.340347 2754.232075 448.8724017 380.2278925 416.4796856 441.7755278 696.5167548 878.8128911 538.1495769 753.8489156 2016.999748 905.0671117
2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one 25639.45044 90885.38954 53491.70779 296347.1886 780880.4085 547139.2041 32808.58087 121502.1504 66750.9964 1117117.771 294480.9729 400524.1146 392319.4665 73314.61496 91324.48831 1754182.171 88622.81704 80758.65894 429610.4882 244332.6347 206455.9455 222535.7633 406639.2617 101251.2423 33284.10548 65387.31555 46686.86952 3430431.116 442395.3982 2400195.486 5068354.589 1147627.576 432635.9978
2-(2-Chlorophenyl)-6-hydroxy-2-(methylamino)cyclohexanone 13025.3872 10000.85314 15565.35219 17532.16367 9159.759143 15204.92877 5047.003762 17495.73844 11485.22152 243325.2748 26562.09383 54963.1828 96774.47318 5526.902336 28911.38616 16828.28392 4949.113861 17105.97514 10063.66177 14470.00047 30089.54765 15412.39641 13065.82991 2214.014848 4134.898743 11029.79213 9005.512348 5897.696737 3246.657354 4867.969497 13598.6675 25509.23385 8005.742092
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 17594.61019 24920.87638 17582.76203 50688.98901 60755.45925 44912.82017 26027.46041 38209.9346 21142.80653 153781.8649 54657.91975 57108.05129 89278.83088 35996.10122 37455.91171 32087.26383 47945.27243 36197.54447 30008.07798 38555.36099 57519.89874 61356.71222 65214.95332 38780.29063 27627.66958 27716.34757 19181.81326 46429.21756 63656.64433 37967.26188 42576.87279 38234.63945 26375.02745
2-Amino-6-({4,5-dihydroxy-3-oxo-6-[(phosphonooxy)methyl]tetrahydro-2H-pyran-2-yl}amino)hexanoic acid 5613.488233 8215.00859 5435.579152 15922.26405 18886.77446 17422.77992 9353.2006 12238.66513 11202.61823 33729.5533 14307.68011 27598.30229 15155.4516 4766.75363 4521.908324 5202.44936 8524.729968 7087.231409 4365.498682 3847.769431 14455.84308 15504.74329 20726.58015 9228.445972 6389.118737 9703.390759 6528.264484 9191.536683 7116.560145 8991.468467 6735.297076 8239.187601 4593.333525
2-Furoic acid 7677.638438 10665.10994 7062.040746 16368.5003 4648.964535 11830.78897 12724.94327 12235.06556 9139.230546 12242.33138 16323.53791 4910.503601 27183.98931 5546.704678 9537.738647 9023.813803 11673.31558 16071.90637 6675.446717 5742.157889 5656.959369 26466.97143 25718.59774 3273.836665 11919.64835 10203.62371 6317.970592 10657.81593 19902.64956 11907.71069 15667.03006 15578.97482 4735.507924
2-methylbutyrylcarnitine 14687.8977 13767.3449 14461.35341 36546.33985 33158.68965 40683.94601 22558.71481 36570.21812 10491.50341 71679.88894 50981.86272 47770.00152 79021.23828 14439.09608 29232.70961 14764.18896 21400.15579 26308.1294 15238.02162 21762.33698 23861.75242 25667.06136 50126.23889 14009.67462 18183.75546 38434.64927 21265.97924 30468.2108 22866.78845 20636.28018 28869.52179 43709.74996 21935.02715
2-Methylthiazolidine 4888.313825 11059.48691 7981.376027 11260.36601 8026.771041 7869.031644 6587.417189 13908.09568 9089.84765 33621.20135 14400.9786 19256.73222 14393.53279 3039.483152 4298.66866 5634.13126 2981.971098 3128.006619 3262.622668 6127.817701 15923.48379 18378.22809 31487.4479 5678.730441 4705.989191 10205.58357 5686.847223 5582.903735 5463.726215 5580.128366 6035.345118 9268.360919 5372.903764
2-morpholinoacetic acid 395778.1528 662174.522 545511.6987 1115045.413 1626005.757 1411268.898 624080.1105 962080.8331 722704.2432 4032475.342 1400406.852 2020275.598 1822474.412 912778.5178 756716.3833 744994.2084 1353086.71 967968.6459 986511.917 1015168.825 1352362.158 1388957.757 1743860.39 1250698.917 765080.0685 668575.2443 640259.5799 1072225.206 1795382.89 1099554.019 1034526.635 995327.9258 546961.5986
20-Oxopregn-5-en-3-yl hydrogen sulfate 513058.0945 689315.3478 627808.8212 1629573.571 2226782.539 1793616.112 806518.4546 1180614.816 870038.1937 4876966.729 1725258.254 2405689.654 2322616.957 1356995.691 1013136.867 1009319.712 1731756.602 1113922.801 1263278.423 1138932.731 1778453.08 1943094.844 1892902.419 1547349.723 987123.2566 790773.2506 749428.8299 1404456.933 2518636.269 1464147.444 1344720.976 990413.455 757948.6923
2224119 772.4283723 131.3736659 427.245048 3550.529534 3266.713094 1932.041876 1857.622521 2695.591111 1404.903437 14285.49725 4822.184831 5025.694557 19570.18097 204.8619101 6484.609998 1594.104116 6711.546106 4774.903206 147.8468054 5659.555986 3386.925296 297.5309332 1154.805034 986.9916283 2054.170255 4896.973862 2707.792212 11564.50979 237.703798 2757.417376 1721.41179 8221.98748 720.5161514
240I539PWQ 64066.38129 81159.45982 53415.66028 146359.9261 111682.2195 93836.24285 65553.41831 110738.987 59790.34717 376776.7622 153652.6225 161921.6551 202711.5492 48119.50806 86100.13376 53913.49801 52975.83708 77964.64127 36964.02148 3154.202489 112864.285 136170.1417 212472.9925 59612.72743 55097.80434 86748.6023 48345.62227 86933.05094 55594.92964 63669.08874 102836.1175 81545.34391 43521.55026
3,4-Diaminopyridine 869.5007172 65057.77185 42851.88337 85683.30926 76178.76254 62202.1114 55742.15687 77822.78941 49920.88616 258475.4882 96360.81554 109628.071 166120.545 36060.8673 48219.85932 48202.69751 44537.01693 53720.41354 29598.23055 66071.61632 77767.64881 105261.6347 156812.2858 43195.19709 32242.82538 57306.18027 31731.06204 55508.18149 64065.36148 46486.80438 74378.51921 71268.92778 42751.06537
3-Methoxytyramine 14455.0707 42240.64302 28333.65706 45249.27339 59084.53744 55375.01846 13468.78034 55445.50048 35450.10608 174501.4722 45781.44723 773.4542825 87110.6719 46339.46501 24836.33555 40507.65568 56956.48281 41900.99636 17051.91711 35797.42004 55033.69277 63406.39803 106081.5004 43378.79092 38328.87797 29483.27908 29419.38234 70735.46646 48174.5214 49711.47676 56569.32643 50128.65926 27089.89306
3-Methylsulfolene 2731.874942 5530.738534 4692.058711 3828.779541 2333.064208 5073.015198 904.2427314 5706.868138 5828.398544 10492.19878 9187.689127 8629.760229 3675.329743 1331.58141 2133.140905 2786.856954 1750.82991 1724.909291 2028.218906 3362.465762 704.9027834 5799.540318 14407.35926 3571.585711 829.0392749 4191.478054 3441.27295 680.1697013 2584.59119 3428.069012 4454.137499 5068.263796 2974.167474
3-Thiomorpholinecarboxylic acid 1412.625549 5823.005719 3130.767917 6395.3277 5384.04253 1649.907715 7844.219249 12267.13556 7324.456153 40019.40184 11546.34653 9803.731089 25134.19123 5457.814712 5327.653343 13523.36169 9124.028245 4605.419506 5401.020648 10188.15818 9906.748793 11938.39579 12478.3377 1411.821231 2193.506362 6313.991508 2452.924163 10398.2902 1702.826935 3989.124828 8438.394868 19736.69981 10906.09748
3183 491.5495428 669.7030737 618.5495047 3495.493549 6534.392193 5577.636067 322.1270502 2149.661808 2168.960955 105400.5121 67029.5117 560.5805595 3819.963359 688.2662686 1513.880401 690.4861897 1616.352581 536.7434219 334.0479116 603.2451434 3797.573817 4909.004303 8175.676919 1641.437291 2230.805864 4536.125957 3334.046333 2565.080259 1238.709092 1779.158172 2427.987622 5284.56289 2036.420447
3313 11290.94133 2665.272938 13526.40063 41620.23668 60295.07703 15809.01223 18152.34063 23726.09281 6251.681497 77871.47328 25057.41885 15493.86298 33807.04518 10765.66 19256.22367 12177.57912 11631.99173 16561.48149 9063.254019 13119.76151 37118.19915 28952.36425 40126.12363 14688.24167 11190.71653 19499.15844 15550.04033 14640.12951 18796.73197 15093.54574 18016.93835 17127.00099 3628.542067
3477 5514.841261 7461.867477 4891.689352 9093.872508 7935.471715 4518.627153 3425.020247 8066.09964 4989.432341 30001.49527 8816.763864 1275.059174 30325.23228 5226.533859 9440.280773 8503.471727 4106.51045 5204.682375 3234.50691 8882.981828 8287.058752 13648.49458 17571.40188 4281.649251 3088.265377 5738.383156 1793.916757 10147.64273 10157.2839 8131.122416 4501.416872 14267.98827 6168.637469
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANONE 32952.41722 60164.05461 60034.27272 89169.94216 82911.58873 87562.72274 56969.42841 63614.73098 57985.66191 208729.9242 72970.72423 111942.6971 150808.6801 36542.43069 50772.8243 45619.28955 56991.13209 59480.96043 24741.47147 121030.3429 71359.06784 97438.53526 139273.092 37751.58704 39493.45463 48150.09885 35422.30984 56502.99643 83730.75649 42622.45877 65106.45765 57776.8993 38032.68978
4-Hydroxy-3-(sulfooxy)benzoic acid 2372.717792 3721.855535 2387.360763 283.3488178 373.2421257 366.6949687 172.749942 3316.95596 2240.256294 13687.87253 3352.154348 570.2970306 11644.45757 205.083136 221.525369 3754.638489 248.6219723 256.7277951 1880.777875 2522.907429 3912.852707 5345.561345 5532.392243 227.4181056 164.2933431 154.3616914 169.2444852 1852.477617 365.6029524 2554.839361 1855.497378 4520.181182 2026.73949
4-Mercapto-5-methyl-3(2H)-thiophenone 3484.53251 4223.224251 5019.832273 9698.457866 14784.05257 11029.0401 4723.058593 6806.744122 5186.874256 21937.10623 10158.23771 15140.73886 14414.69985 9009.601766 5298.588372 6958.639425 8106.682014 8979.195723 7359.306468 3918.453044 8375.491409 12630.30541 11577.71243 7519.815865 6722.067163 5955.818807 5178.810518 8564.445128 12643.19322 8093.206831 9708.213832 6551.114922 5314.693149
4-Nitroaniline 17302.78204 15232.09742 12992.37297 65891.19993 160602.4707 98743.21873 18467.02718 32247.08965 19790.26301 218339.8673 36527.83755 67438.12538 147025.9971 26522.9332 23054.06258 18412.30516 32683.02666 17160.53127 30963.39569 15821.02539 29343.23827 39330.3757 86738.06176 19119.97008 7093.472595 14012.41641 7369.565364 69345.11755 45780.75908 84746.81553 64100.77725 149671.5188 22674.0383
4147610 5655.303796 1629.951907 2361.319623 8933.30887 9155.11434 6686.119826 1771.367227 4810.15406 1732.305096 9190.898201 4903.326967 2929.562545 13480.38757 498.1257615 2844.059243 1495.281374 6280.639644 4557.303868 1075.047379 5562.559258 10111.8727 1615.446379 4747.371239 3029.196329 3823.406623 3650.605641 2289.218262 9358.966799 832.8129846 1793.919855 3989.698828 9615.363603 1959.473124
4149853 21152.63689 1812.184276 8266.616621 38150.1535 42466.53251 33586.96737 6489.590138 13628.52628 8643.008004 33776.63143 18049.86464 16392.88752 71978.8758 1141.910798 24692.61336 7617.390976 41462.07691 26102.9074 1816.288689 36541.11566 46410.5767 3498.600973 12263.81202 16415.17427 13710.96339 18507.32245 13235.77416 55130.99152 2021.307149 10082.11337 9338.620033 35861.80356 4208.082931
4330 2628.116914 208.7882456 1138.987723 7809.07044 3747.230386 3570.582142 2792.497158 3648.25638 2065.105428 6530.976646 7235.839248 5152.10159 1986.293354 145.0598213 707.0991797 393.6217329 1901.223555 1077.372464 133.0961941 2334.489173 5464.880074 647.3466225 3479.375263 4374.542266 5320.233099 5821.874543 3717.112904 3506.814944 257.7789828 635.2046391 722.294228 3046.777987 186.826414
5,15-Dihydroxy-14-methoxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1~18,27~.0~1,5~.0~2,24~.0~8,17~.0~9,14~.0~21,26~]nonacos-11-ene-4,10,22,29-tetrone 5098.357712 9093.35064 7759.83757 16582.6604 16471.32722 19653.42201 8865.705259 12243.07642 10881.84408 49945.38088 16757.65674 24491.35212 38004.04413 19248.45998 18722.4757 15694.80188 21158.16801 18616.36272 15596.99686 18665.50401 16443.65259 25185.32089 19784.67332 13505.17977 10758.83236 7062.071581 8248.547093 22822.02356 33274.77211 19609.40801 18290.09719 16193.33883 11053.1516
5-Aminonorleucine 158068.6533 272002.29 209277.2859 470029.281 445197.5885 401355.8052 267239.3453 413423.7258 311948.8885 1449454.028 534494.1334 684432.8106 673985.1878 141548.2541 229655.3626 214304.9288 185097.0872 198347.2405 128604.9789 216935.9815 468011.8156 474666.3284 849259.5724 268160.8903 164567.478 300635.0876 206874.1047 258454.8858 282798.7202 213025.3325 270717.03 354479.5907 158897.3198
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 4885.648399 4343.660756 5357.802424 9439.956134 7543.645047 11010.32172 7010.927329 8619.683777 8261.604406 25698.14684 13810.694 978.6677525 21846.62876 2958.608858 5114.187385 5499.719938 5014.69242 5989.701469 2912.391359 4678.290153 15086.03119 8757.911719 15691.60861 8977.422259 5040.7176 13235.75979 6690.030214 9696.90606 5795.550513 5288.713645 7674.722968 10468.88198 6571.92723
5-Methylcytosine 707.5989963 917.723434 531.1745776 1280.566909 594.3481683 410.6698378 360.4146878 952.9796257 603.0988643 1327.69852 1114.737232 622.409081 5743.842741 508.5972096 1597.014576 880.6420302 477.7036275 1573.500009 556.4617195 1840.813854 1294.180081 1063.024971 1003.810384 386.3974862 451.1715099 488.035287 286.5481968 1325.531644 1219.258339 707.264541 1768.388404 3887.171224 1069.588191
5385682 75866.33319 6172.446813 38858.37678 206878.9969 229054.2998 173952.3691 73423.82049 114311.3161 66291.86966 456651.3492 211916.7537 184963.1564 389474.3392 10516.73268 129714.5877 47848.95958 156485.3709 78306.33066 7267.977185 170684.3468 276047.8805 35646.29101 117829.9407 138717.361 136663.3325 185219.8617 120613.2925 218257.3363 13410.00491 72962.02116 43479.21314 174519.949 19613.54333
6,7,8,9-Tetrahydro-5-nitro-1H-benz[g]indole-2,3-dione 3-oxime 61018.51264 101787.1773 103151.0908 183507.5142 240839.6822 270298.774 107490.4682 129639.6501 151025.6858 586991.9713 198203.3315 341041.4686 311599.1084 158571.5675 127716.8948 118486.1875 176660.1095 158292.5962 115670.1872 159403.0461 193187.8126 197499.8292 253684.0572 192538.6197 123849.0533 95753.5375 132453.9848 168418.6002 261649.3313 164764.4868 174457.1281 133979.0782 88100.25597
6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one 1341.840294 2348.834325 2345.725226 3783.218365 3622.3858 4020.60589 1560.535608 1412.945478 1764.108446 8457.210431 3390.698303 4322.394739 15394.85474 4578.774213 5464.893786 4819.424104 4782.618717 6792.980706 3759.215237 5636.077783 4195.782364 5425.144406 4114.436965 2431.935363 1636.371997 1513.133882 1432.511958 8442.043036 8303.350039 5156.675055 6012.082317 8021.46208 3830.122532
6-(2,4-Dihydroxyphenyl)-2-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxyphenyl}-5-hydroxy-4-methyl-3-cyclohexene-1-carboxylic acid 23099.53629 35185.99326 30716.37689 64057.71552 65253.85284 66060.94306 35578.98451 46490.41361 40604.22358 203764.327 67370.92534 97205.59511 124678.4577 49411.34824 47611.60521 42357.1447 55504.60785 50000.92492 38057.01404 59557.2233 60321.31416 84639.47316 86803.76698 50839.01353 38048.40118 39436.16429 34218.62101 54217.28072 76751.57342 54535.05003 64584.81668 44491.73397 35605.32566
6-methyltetrahydropterin 8102.780945 10765.40797 8084.682251 19155.45838 13458.5084 12050.62983 5430.466213 12458.3166 6923.580325 67147.56205 13331.50189 17542.43879 39125.84054 9531.621598 17660.19706 12378.76605 7325.273995 13822.44426 8406.170348 12756.36318 13393.89316 19241.58324 28699.7336 8848.433598 5650.212451 10450.58 6163.088833 9767.293421 17836.88045 12087.9124 16373.32595 18669.8884 9726.920793
6654 10047.04084 14655.39484 10401.83769 29714.59746 29500.94701 31151.49343 14134.1827 715.7391426 15100.65005 83801.35626 29277.71034 43743.06093 43663.7545 23784.78107 19952.80916 18206.99397 30631.91543 22165.3763 20948.06309 19900.33779 27539.37093 31590.02746 37908.99591 27104.77805 19054.62363 14412.93848 14264.04087 28765.90407 41607.01095 20030.81571 24292.17638 19997.20272 14919.0382
7-Dechlorogriseofulvin 11996.70773 16759.7327 13591.70299 29413.89612 37657.84636 36032.60997 14959.17537 21205.58433 17967.78853 94519.90053 32341.18615 56612.67307 48633.79052 20470.69313 22857.31079 17596.18139 33791.39212 26048.76185 2034.901945 4073.940881 35606.34949 36789.4082 45999.88219 32054.45338 20270.94305 13866.15555 15201.97316 28692.27356 43477.54249 27660.39458 26454.23417 21355.47119 14958.70047
8-hydroxy-deoxyguanosine 167886.0941 221592.9624 197220.195 400440.604 210868.7226 302510.3319 142179.917 237403.7062 165582.8472 664104.4188 370970.9504 638.3952082 1140561.692 98672.32184 268210.3389 176942.3988 160801.4287 233242.0122 141541.5947 349436.1368 272839.8289 308054.5518 458134.2085 94933.03726 103733.5094 198844.2304 142330.2076 362162.0289 258260.9737 178355.1501 375815.2897 673660.8964 201093.2886
[(4Z)-5-(Methylsulfanyl)-4-penten-2-yn-1-yl]benzene 689.3987042 1128.369307 525.25513 27405.56992 31772.9325 21292.71578 2426.227055 5168.663708 4866.593779 12783.97658 6843.690227 9980.969145 17013.41544 15717.25324 17549.92516 3477.44659 3348.457546 2129.290041 2572.852853 2941.546817 2878.437102 1736.948398 4517.902243 1245.969959 3335.685774 3031.518708 2936.016929 3552.943368 3954.114483 2419.98859 7463.75585 14264.67917 3355.606386
[Similar to: Diheptyl phthalate; ΔMass: -171.2368 Da] 1955.611415 2484.622689 3844.542049 4728.184704 3071.056951 4986.291145 2445.936978 2982.157494 4238.265556 14249.80144 4488.935906 9092.588763 10960.70518 2095.894817 3223.453523 2628.93516 2263.593125 2849.153167 2307.601738 3783.650434 5369.629667 6551.994638 5321.34697 1958.112407 1549.070925 2151.158492 2543.120325 4216.917613 4072.173699 2769.352541 4265.396126 3407.686801 2259.706341
[Similar to: Diheptyl phthalate; ΔMass: -212.2636 Da] 1487.077821 1926.89732 1103.227899 2754.806209 3014.010614 2149.275371 1242.799762 2229.034909 900.812474 9017.665727 2433.7757 3227.93648 6093.057222 1204.589618 1635.118689 1977.57214 1426.094763 2163.437865 1291.070268 1964.207895 1425.641662 3370.018253 3754.308406 1059.979639 715.8895308 1273.402793 761.3074521 2662.604294 2621.804202 1511.22472 1945.254955 2422.400219 1437.140402
[Similar to: NP-006274; ΔMass: -134.5051 Da] 74555.28592 103658.843 94559.98057 236224.4055 217240.1561 243503.9768 124019.5079 155708.4697 150467.2374 589598.9348 218130.4627 355885.3781 229050.6706 88625.64182 100001.4145 85913.01191 95463.46662 98303.15069 75771.74175 92170.95517 214646.8909 260767.1579 291183.1196 162450.3756 118833.3641 111306.7739 127522.1031 121273.0044 167003.1116 106478.4726 107601.1874 92659.15923 57193.5401
[Similar to: NP-006274; ΔMass: 21.5615 Da] 16117.3631 20185.80712 20012.62858 42155.35062 48116.4391 50661.62187 25080.68808 33152.78289 29596.48991 119820.8131 39485.76579 62979.71809 54004.03677 18757.54595 22899.04238 19861.56266 22858.06032 22227.47755 16352.4131 22416.26598 45185.28505 55342.20674 56448.69914 30418.59389 22543.89622 21004.33911 22655.76084 29365.41802 37948.79087 23136.69228 25445.43354 19470.12945 13147.20392
[Similar to: NP-006274; ΔMass: 22.0647 Da] 74555.28592 103658.843 94559.98057 236224.4055 217240.1561 243503.9768 124019.5079 155708.4697 150467.2374 589598.9348 218130.4627 355885.3781 229050.6706 88625.64182 100001.4145 85913.01191 95463.46662 98303.15069 75771.74175 92170.95517 214646.8909 260767.1579 291183.1196 162450.3756 118833.3641 111306.7739 127522.1031 121273.0044 167003.1116 106478.4726 107601.1874 92659.15923 57193.5401
[Similar to: NP-006274; ΔMass: 318.1769 Da] 74556.53261 103654.4912 94532.36715 236201.3254 215856.8283 243444.3664 124003.094 155651.2895 150426.724 589557.3692 218087.9192 355780.3148 228951.0663 88602.80731 99980.78023 85884.91009 94962.54104 98263.88515 75747.8688 93241.50586 214629.7509 260733.7235 291183.1196 162427.1961 118804.1118 111260.928 127477.5327 121236.9284 166954.2168 106354.6665 107160.112 92630.06158 56721.97716
[Similar to: NP-006274; ΔMass: 319.1805 Da] 15666.93396 20117.64668 19277.18441 41736.88584 46345.84028 51327.61296 26211.73573 31648.67656 30094.23812 122182.9298 44761.80261 66621.07738 47062.03266 17029.9571 20888.10809 18560.47291 22543.59164 20612.77386 16219.79248 20383.17022 46147.14347 52143.19719 55397.26028 30988.05029 23997.42757 20265.4187 23823.69697 27082.02061 35786.92551 22318.94089 23250.47685 17919.12619 11748.04615
[Similar to: NP-020049; ΔMass: -128.1620 Da] 256520.1228 364246.2178 262323.1572 607172.5181 544890.9225 640733.0326 335634.5417 443562.7708 113995.4764 1629086.01 649212.3353 768215.0895 1305250.037 413894.1385 513719.1669 380077.7315 542586.6729 474037.4554 414082.9768 517754.9025 649912.5969 811941.4247 891600.6431 398194.249 286704.0839 330915.8851 317438.5192 670424.4698 646405.2677 507335.0272 813452.2865 697067.8181 358637.3813
[Similar to: NP-020049; ΔMass: -146.0403 Da] 9385.206505 17262.40888 86790.38892 52359.19896 39343.26345 41349.03621 18549.31519 25385.68714 25982.14819 99937.05324 43014.98764 58508.79998 72410.43105 20827.98056 34765.86847 16051.19942 12966.89328 24850.5752 20366.46175 36153.04625 34297.76035 31944.87002 52950.98546 7348.565987 19431.10814 14845.96003 119149.1181 46370.56741 40559.98039 25884.07169 38623.48921 27209.62826 25839.69433
AC-THR-OH 32388.71924 42865.15911 33768.51618 69069.57314 71744.18095 57989.67381 29918.59208 59186.21188 34267.92696 258219.5263 64515.32299 79244.21091 192908.1835 30703.54696 67106.84542 40956.45607 20398.63804 54191.44982 27762.41498 46879.54504 71683.73506 69006.79957 102379.7232 32898.84697 20384.02014 26924.8017 16577.33343 73224.37071 68836.35055 41254.83852 38896.80851 51817.96719 36315.25398
Acetanilide 32817.35434 76832.48708 41834.07855 77956.484 68681.09694 60542.77343 45747.23098 81853.75012 48999.71817 254709.5945 100959.0609 102747.7626 157518.3574 23368.74225 37636.37543 37342.53488 28288.49369 29922.75676 22232.83124 64387.86203 88452.3138 101626.6269 175633.926 37195.9486 34270.95709 67780.5159 38959.66416 2731.139528 47017.36463 42600.03571 53923.51619 77655.22594 43395.79891
ACETYL ARGININE 5419.743281 8081.241484 5547.759558 15873.50106 10525.1233 9576.814946 4791.653793 8973.295242 4804.010128 55435.16017 15914.70333 24432.53764 33226.39701 4129.724492 11378.82329 10821.49794 2291.601642 6986.983932 3384.895033 8601.592241 8282.000867 10664.89397 18920.25587 2918.924495 4263.72966 13408.58674 7312.906467 8262.283884 7810.856425 5622.183532 5260.545115 16616.76698 6207.855302
Acetyl-L-carnitine 482952.4169 362442.3081 387994.4941 811001.0485 693199.3089 658900.4007 340369.2563 577884.9107 376544.0263 1547083.95 664155.0345 865935.1148 2244982.619 482449.1605 721283.2548 489516.8436 626901.1717 696715.5705 429573.6068 781797.6533 619908.5656 674350.8828 981739.4985 265428.2046 264736.7891 271591.9427 237484.2313 1020573.351 804566.5363 596301.0393 921107.2799 924721.8396 608697.83
Acetyl-β-methylcholine 308526.0648 324870.6472 275555.4524 567339.5178 610307.747 537945.244 110096.1639 409193.8724 218697.1583 1071848.772 542381.8571 622772.8864 768921.6302 301324.674 374971.2351 255708.8087 106905.7015 372426.7425 234437.6983 313170.3429 541804.0725 534253.3352 734236.726 352800.9588 64757.06599 216966.9192 119078.3689 497804.0121 590035.9588 213640.1809 390938.3872 452302.736 126698.8531
Acetylcarnitine 566.8252323 4126.780794 3715.519261 6095.040967 5401.220032 5923.61131 3065.156996 5042.908954 3548.505928 16722.24528 7945.459613 1978.470538 27615.58406 4112.361521 5922.098197 4756.448502 4965.763779 7090.17771 3383.979847 8623.196623 4334.02565 6220.684971 7321.056016 2557.193372 2483.717649 2838.542676 1723.593466 9199.052051 8649.375486 4950.608646 9131.802458 7694.297729 5287.965561
acryloylglycine 8908.745044 20105.11775 12861.08271 17177.11811 15367.35673 15533.63653 11229.93668 19417.37919 17906.06272 61277.55017 20657.97485 17887.84648 128733.455 13279.96948 24398.66143 21720.59772 10851.69667 22331.68767 14698.45169 28714.12357 14137.6022 22878.07451 30760.45202 6827.664035 7362.126231 16034.73361 10217.68362 31766.99728 29547.954 22829.81379 33653.3075 58010.87522 27339.14295
Alanylclavam 311.5437907 3281.04383 1409.107299 2238.845991 1011.019423 1125.710048 991.7698153 269.3272474 291.5536639 12700.48907 6217.27306 5348.674128 780.6404134 799.6917351 5062.51923 248.7891273 344.2480853 364.0933395 1812.859793 4758.103406 396.2993494 7331.841844 3681.409894 2449.592136 1832.731073 192.3093684 758.9508814 7090.810331 2289.217919 5287.308929 396.7270376 4610.967967 187.5003715
Amphetamine 14031.65617 6166.106534 11179.21812 12629.10918 761002.3524 411067.3957 11373.79205 12974.68923 10849.28495 97523.47206 21245.62844 46609.03478 99896.2418 15459.29089 54739.45419 6594.807829 8225.218137 13424.13727 18089.4372 12005.35025 39034.30903 22111.82672 21301.99959 13050.75173 8606.908017 14574.08164 10579.89688 13887.14084 19705.02183 23760.03347 15169.2152 16243.38095 7248.605037
Arachidonic acid 89014.92574 24507.62478 30562.27122 183896.0201 98722.52733 79349.64768 53581.83914 115236.6533 67429.07411 187390.1259 284880.0596 137485.8615 125407.3366 4818.731631 33086.62353 34790.87767 42608.67047 72990.97389 8301.169723 83354.20806 165370.9426 32675.22872 120042.573 103387.7195 98027.05338 213128.2501 106439.7415 156567.6666 19257.83297 34125.81333 33216.69107 170353.8076 20753.61815
Aralionine A 19381.81523 31630.25633 30933.82336 79873.06341 97371.08142 83685.03431 38996.90812 55793.19371 41670.08358 230602.1806 81524.89772 128860.7149 97756.04307 79834.48337 50979.08942 51297.442 92027.2076 56712.88553 69514.47496 55927.17178 90103.0661 104185.9883 85744.91366 87175.1743 54180.68947 34356.23999 40673.90598 66338.23456 144777.9919 73343.19343 65276.04854 34202.90342 35023.37491
arg-ala 1773.003651 2235.603417 968.1898996 2718.014715 4314.336197 3200.119313 3246.633953 1814.874823 731.211023 10196.83666 5389.712079 2884.167668 2246.577361 557.704048 746.1758291 1151.493549 680.5140756 681.6091509 518.7973465 1089.516193 1059.979579 1034.841742 1280.21044 2989.321011 1383.173185 518.0212678 589.7180685 1279.65622 1163.083051 666.9144813 924.2137243 940.7761334 995.5991084
Argininosuccinic acid 10320.06663 1714.84131 20474.62874 27743.41173 39659.63504 12319.90297 12046.60886 16671.67509 24525.293 78595.23291 16803.43642 65451.10425 43751.09133 28446.12471 16600.78536 21135.14877 36184.88472 26471.01422 27558.94441 25657.67468 28627.49461 29177.03186 42685.13384 37313.43611 16941.42167 13216.45596 25042.09942 25372.00083 43995.89538 24022.09391 29229.28718 23255.14066 11662.15541
Arsinic acid 25880.06909 18858.05072 20731.93824 45913.49319 1501646.727 630689.88 20785.12951 28068.84676 23422.01135 116641.5485 55450.19976 65375.41332 116099.2268 50211.96919 34313.48786 16328.41271 27652.70681 26939.24166 37269.54617 35443.19662 49291.08061 30614.48673 62439.74402 27563.02647 18223.9979 28103.47691 20185.95588 40072.90378 28716.57984 24079.55034 35555.82273 47656.89463 15748.67303
Benzo(a)pyrene-9,10-diol 4182.508782 5902.511358 5444.969014 12567.2849 7625.607254 7627.855597 5610.476845 8356.154537 6744.803061 29120.40322 10212.25977 16971.03481 22341.26515 7478.258992 8339.214495 6543.834139 8655.074423 6994.315804 6232.435944 7175.105742 10020.2486 10953.96864 14489.1731 5426.574064 2550.902962 4655.372548 4095.730829 10079.7943 13236.77314 8698.57771 10707.36468 12003.55994 5815.113706
benzoquinone 30303.90443 42488.50397 28057.09448 78859.57827 67028.0503 59548.05295 36808.02757 57141.28561 33513.55792 197611.2958 78177.86736 86274.87023 102753.6305 30148.8745 41079.59151 27540.81658 32558.18447 34207.1794 25159.95627 41378.6354 65782.27485 66209.01767 94349.80189 40682.99088 31624.74406 46740.2743 28635.86194 19968.16154 40943.85783 32686.29765 43122.31691 51678.49432 28808.75412
beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranose 3815.14792 4757.471009 5155.940702 13429.74768 16425.28545 14160.11879 6402.953469 7727.910913 7469.277701 40903.97165 14089.07571 22232.78313 18221.84432 11291.76697 7900.627158 7907.934527 12919.23758 9132.496715 10005.61247 8181.204321 12359.5761 6304.546604 16215.23649 14992.1725 9649.561894 5057.86431 9059.902051 9852.455578 21098.35569 13178.90496 9131.07799 5437.065161 5021.030175
Bethanidine 1257.291028 2632.17559 1986.512955 10058.48348 4618.19323 1915.2036 6477.539457 9971.690328 8769.654967 62967.04283 8759.444789 1443.207155 8363.671208 6242.225634 1140.089046 2297.461654 12637.66226 5754.68575 7874.936432 14603.37323 12249.19261 5825.915889 9517.335375 3295.285561 5051.026675 8779.082353 6929.864263 775.3311028 2094.043366 663.5548612 1758.68575 2960.336606 647.464127
Butyryl-L-homoserine lactone 498.2869834 2281.80905 1554.927659 2852.932026 3422.106738 4122.675016 446.1718828 3128.843991 2415.362478 12521.19765 1622.539556 6490.582091 6364.575478 1549.26256 1454.058179 2507.396146 2896.14957 2031.202896 741.3095892 2057.460835 2707.328704 1709.77406 4800.465097 1670.819998 1366.544444 1817.01585 1872.081834 4829.26784 1943.780232 2041.045231 3464.021632 2384.101475 1625.266647
carnosine 33780.7092 60628.10924 59596.57355 67621.4102 82151.1439 76074.431 60498.19757 59904.90758 63115.2983 236255.6846 91443.324 161830.8614 138336.2915 49360.66891 47157.62391 41315.16262 64356.8256 53306.91985 26452.41735 71838.27592 69916.83475 95432.68822 135083.0876 37135.86307 42960.67219 43763.40196 55076.60478 54617.55643 96957.33369 54060.90457 104218.7559 67821.16918 39330.98764
Choline 1748603.194 2991391.489 2493221.436 4579489.536 3990502.669 5233730.875 2549068.737 4454216.279 3944709.7 15885859.47 4991102.817 9200645.627 16528084.44 2870023.421 4491328.612 4330702.093 2837228.576 3802393.547 2819291.103 4901708.177 4492616.036 5376979.666 7702646.556 2289176.883 2064077.371 3480401.545 3258778.866 5754371.624 6456477.445 4511211.758 4869446.817 7298215.851 3905780.571
clobetasone 9755.121339 17688.12004 14507.84556 31819.45714 44232.07821 38759.43572 17902.4882 21177.83051 21393.37537 97955.42524 33067.93987 53066.12282 51742.88945 24742.1556 23296.64566 19280.57191 30393.95292 26712.24625 21530.92882 29142.13365 34534.07691 38095.47384 45776.88398 34112.94072 19614.08806 15292.01679 18843.6087 28754.1169 43151.19333 30171.9146 30568.29111 20595.7675 14228.27603
clomazone 70727.48451 69899.26476 74408.89861 78472.832 45685.11344 65084.12453 48555.82379 81118.92662 66336.49597 434581.8339 80445.83543 151649.8952 143704.706 29067.61706 72714.02547 56515.3814 41393.98051 105825.9608 45311.49571 78171.83425 38516.76572 61815.40859 58505.64804 3457.15847 25204.76675 43407.02296 35566.77524 34514.18364 7731.638457 36073.39846 67598.22501 78798.54664 34149.67204
Creatine 11307203.05 15846251.25 11772051.19 20482350.52 17532739.88 15734771.33 10260036.48 17166072.3 11407787.05 60633560.7 20086685.26 26698181.53 65884662.07 12863732.98 21675946.04 18410034.66 12769785.61 19217987.13 11660871.89 21421571.16 18647048.45 24633143.6 34719523.17 10233029.05 7058525.659 12186181.63 7699858.872 24675212.38 20398693.5 17780280.73 27667526.74 31216549.37 16481433.43
Creatinine 53476.89988 90361.06289 50155.97681 113863.868 90563.01807 84554.15864 26923.0213 80556.30627 63009.03173 290560.4082 91779.79951 134175.0096 270681.0513 69896.97421 104760.3095 89484.70991 70102.49701 150512.556 60332.13271 123449.7081 87478.13935 123595.2699 192362.2167 48988.23549 33167.89754 70149.76705 50669.63508 179243.2874 655168.4115 84999.54189 140023.8347 131993.7119 81668.50628
cystathionine 39629.7862 59321.89658 41207.78188 91981.28133 71990.14904 59750.95183 50462.23782 49081.81479 36385.71577 144223.5219 65934.61533 67272.28792 180673.0594 35061.72684 52313.15289 45822.05817 39943.18046 52159.19975 27396.90976 57435.06545 78387.19147 103106.3191 132045.9034 31286.21347 26938.86766 38740.33992 24343.85473 69100.74011 40660.50617 41065.48475 80140.13227 85810.04272 43065.74738
Cysteine-glutathione disulfide 7008.034442 58256.90128 57144.85681 82571.36498 98348.69765 101400.9166 37923.54211 122711.8171 134362.8932 225967.4516 49515.52097 110805.4687 585154.2101 10979.07218 77088.76104 74145.47631 38779.33843 11963.27839 18341.68538 50284.46719 110902.5111 40594.50178 97746.58237 6558.223599 8018.617892 76762.40112 47915.59398 49301.30156 19773.12057 13865.28995 75410.13623 184922.6449 110535.6017
Cytidine 53926.40618 51999.70524 80970.23305 160795.608 51435.61862 168659.2165 59854.71071 86538.19911 114969.5594 293564.4861 161609.1902 316422.7439 217845.4653 27138.3061 68248.56035 50326.96156 21183.72226 48050.50893 27663.42999 78396.52841 108060.8325 103696.2806 152989.2442 35910.922 38346.13774 99114.54595 107012.4992 61624.24038 62536.09686 42557.88235 63440.31529 172515.4643 32874.29141
Cytosine 38750.14215 50876.71232 94497.1641 94219.044 41791.5155 89482.45273 32656.46256 65178.69431 73641.04965 156259.1958 119000.9133 154002.9471 142377.7816 26967.26476 42457.59473 31678.71636 19103.43735 32503.7273 17217.0246 42348.24927 77936.24552 76817.10908 144343.1847 26186.68583 23084.59829 60780.41199 84199.70401 41266.73591 32228.73334 26701.95033 36821.14609 105886.155 23782.55087
D-(+)-Proline 82285.58103 147536.1014 102974.9655 197534.5844 157206.2472 157403.1547 109559.2605 151638.624 108046.1417 595606.0978 255606.8233 298866.6566 590610.5468 114049.9339 188197.6157 162728.0011 108412.9125 175440.9447 102571.5392 220456.5626 176390.8981 238479.7676 319905.2743 82735.32743 90678.95721 141257.8671 99503.36275 228635.1811 199974.4434 156669.3609 210107.2735 272463.2597 154502.6246
D-(+)-Tryptophan 90914.7777 165357.6878 146409.8389 185419.6279 161180.5335 164270.4901 127060.3434 192437.163 159391.8096 636396.898 226239.3424 13977.70375 348704.9089 70189.37099 93950.52952 109676.8418 73497.45575 104381.0666 76041.36363 134154.9793 217491.5325 221368.8684 362654.5297 101669.7213 111735.1671 143731.562 121086.0908 148336.6383 140511.31 103492.7774 140048.5647 192375.9915 117327.2033
dacisteine 4629.067793 27005.94869 7182.310936 25776.82282 31072.98224 7054.613634 9674.381132 13592.81261 5560.760715 72139.29152 28426.00244 14645.65595 9170.363378 3110.109077 2827.202463 1665.554581 3803.691269 1399.208713 1555.694126 5492.204228 13301.66208 29701.08641 77945.70164 6006.70275 5618.586534 15363.17889 4464.119997 7328.302086 5260.00599 12083.05003 2454.138288 7754.395282 4411.307189
Daminozide 8987.132891 14864.26685 7257.750663 18084.51839 17425.76228 14459.86417 8503.242974 14468.97511 10844.33065 49765.62053 22175.56148 17715.32072 56021.43139 8874.837483 16236.95438 14291.45759 9462.406324 17470.9416 9829.888253 13421.10062 14971.04662 26659.45577 34827.61299 9113.780752 5057.628419 7321.071045 5404.98084 18345.09487 18294.81033 14042.35977 12744.13351 15009.67241 10853.00289
DEHYDROASCORBIC ACID 6186.160762 8447.053583 5246.309241 4793.560458 437.1840708 428.731812 7046.743664 9919.049968 4909.665689 9804.354933 6801.905728 549.2056192 563.0858862 4686.176196 823.4057791 6981.488303 5025.338531 8678.526704 3386.587182 6315.732359 3571.845709 15149.7152 17431.43356 5136.364801 3538.231619 6638.551211 2824.325006 8442.544706 9474.894267 1493.713811 9269.601715 7701.258014 5172.509983
deoxyhypusine 12802.09421 1329.861781 978.3658798 4906.862512 2563.807665 1380.335039 1962.844408 319.3523025 353.3999546 11138.36272 2289.610601 796.032146 8153.757855 303.7857329 4098.401308 660.4116433 684.8283838 25757.10103 275.60099 1390.393309 6593.099545 1910.561972 4798.729076 574.148739 338.2435123 1254.115096 255.4059466 7463.720404 1190.885906 544.6181098 3409.080848 7174.994488 233.9550765
Deoxyuridine monophosphate 59517.74472 81947.15656 69369.49837 83994.65967 44841.59951 46609.12111 37494.15038 72710.88648 49959.5976 238659.5258 54749.56057 113577.4499 210677.9666 27438.45655 74396.18941 68338.53768 21140.48211 46443.75757 23955.80928 57438.05056 64882.68072 93407.6674 153796.9095 10387.49057 10589.48942 34058.17131 18256.15645 69366.4986 46608.3427 43123.87082 71615.87963 93056.51365 44086.15206
Dihomo-gamma-linolenic acid 838.4022075 208.0369572 364.5993794 2171.774807 2018.144185 1168.511036 706.9651724 1219.692814 1667.254494 2902.336808 2117.457505 1410.71263 1842.796432 153.4407178 496.58327 432.9125466 854.1864406 691.5041934 148.631038 1246.083417 2387.95198 556.0064397 1664.128529 1353.03863 1581.446093 2329.631554 1263.724906 1194.573689 322.9555952 656.7197535 490.815347 1656.132508 186.219163
Dihydrothymine 44295.73191 84516.83719 58884.50404 96528.91126 81277.49216 78017.62993 53648.66503 73827.87591 64872.10843 235783.7869 91837.69725 117412.6664 281317.2246 47149.11252 88233.08071 69662.5716 46222.19904 94704.90175 46720.71815 104459.497 81911.55775 106303.449 142762.1735 35284.27048 37697.68927 61701.12653 44644.43822 92847.53919 83555.11234 59655.56042 88205.74921 114540.6345 71329.11861
Dimethyl trisulfide 2101.379476 1760.052253 3660.665533 4148.660053 3443.438336 5349.180473 2700.036058 3815.600708 2762.543142 7872.101721 3004.462366 9664.667328 11964.04103 2376.811406 2567.270682 3238.701673 2171.99877 2443.592207 2207.393011 2416.923058 4802.679704 5878.534404 4059.475851 2226.535552 464.3025051 2626.175322 2663.058307 3164.790278 4389.28137 3401.043687 3408.160703 4412.401884 2419.850789
Dinitrosopentamethylenetetramine 155.5956366 252.4122598 162.91218 1197.659023 4750.792448 1573.806379 533.8765097 713.3758504 446.1619011 4906.548696 1642.506922 724.4569721 8607.584491 1107.144138 1304.995075 1236.655816 1469.406712 3405.205248 1385.303278 3323.772977 1524.331633 683.4898585 2868.970193 446.4703225 551.0187797 408.3762938 364.0235531 3710.994912 3427.658586 2546.886191 6330.380218 9709.135686 571.1453342
DL-Arginine 600108.1721 1624238.52 1024729.075 2072354.89 2106731.877 1803032.165 1478876.367 1981910.976 1499205.138 8365327.774 3298522.707 4188592.285 4107269.305 841580.882 1346757.699 1408324.905 1473277.14 1237279.619 847826.3853 1578892.098 2453492.193 3128908.827 4965965.466 1149205.108 1172901.474 1781894.258 1266020.637 1568357.053 1470930.502 1370670.445 1957204.126 2402566.189 1335709.775
DL-Aspartic acid 257297.5202 461424.8232 327761.7837 418082.4312 496881.7244 441965.694 199174.8537 274113.2824 216312.5843 1784703.553 441318.703 726557.7021 2671564.773 537266.6817 890824.4883 760152.6863 509311.1306 931435.8017 532829.1971 1030401.583 448477.91 976071.3958 836902.4414 219675.1265 160434.5436 194252.9729 152573.2622 1121786.722 1172678.504 853557.5138 1423285.292 1234889.975 706639.7058
DL-Carnitine 1337937.269 1792816.777 1377989.831 3079680.505 2638681.761 2239495.902 1478101.566 2380359.725 1491555.621 7640687.596 2419256.906 3026779.201 5826865.394 1221728.017 2191647.581 1816996.895 1542725.719 2016634.828 1294746.174 1865229.472 2605494.404 3218976.822 4433876.466 1134960.801 1051487.019 1517935.759 997450.051 2170577.638 1995333.685 1837744.629 2570705.655 2831771.509 1496071.434
DL-Citrulline 28591.48841 45976.63178 36736.77432 81327.64222 58207.74452 63798.10749 39898.43394 76057.92227 54163.06746 350792.0405 106929.7455 158770.3119 115302.3735 23768.40267 39851.23706 43633.53155 22044.67237 28771.34493 23259.48748 32481.87864 83986.73557 80464.22494 158039.4782 34612.48688 32160.30407 70770.41231 45368.05872 40227.39835 44771.12712 38690.23639 39342.31436 69305.9437 27998.61846
DL-Glutamic acid 1108056.846 1554522.894 1268181.339 2023726.21 2290082.153 2010671.714 1190465.301 1636857.725 1332357.674 7102404.43 1892045.952 3077198.345 10186836.49 1955318.009 3312316.539 2711025.121 1963088.988 3046852.601 1903307.232 3165993.155 2050608.795 3216937.515 3321684.324 1021090.965 766918.6686 1105941.365 861980.3932 4378304.222 3520257.596 2518272.905 3727625.196 4610385.819 2672115.729
DL-Glutamine 1133394.755 2186873.973 1392747.122 2863457.596 2048410.505 2009193.208 1383514.276 2246479.544 1604219.637 8154704.754 3803827.794 4251140.098 6876498.462 1286902.925 2233462.818 1842187.861 1245717.328 1941649.68 1137098.461 2624252.767 2336313.908 3209529.232 4554516.007 1157982.235 1290893.286 2161500.756 1417798.465 2381300.469 2163568.79 1761017.52 2455776.147 3263571.053 1752276.501
DL-Ornithine 16456.92871 21664.98076 18847.3106 29421.22419 52306.39016 36510.32752 13552.2279 14966.79388 7945.259885 52256.00017 14690.62656 18631.40656 21790.19335 3993.63967 4673.04015 3880.191132 4517.278204 3315.50579 1859.426322 3647.301697 38874.18972 21986.91512 41097.77137 23320.50313 6113.594145 5468.588737 3399.31937 5589.396552 6860.012464 7369.419607 6720.686012 12479.13221 2676.398211
EDDA 1237.238015 1589.515583 1253.724106 1582.15229 3113.893641 1539.578547 2633.468655 2551.461875 1479.234503 3680.211808 1719.405609 1412.437378 630.2994288 255.7829988 243.9746032 243.8926966 396.7275498 373.255486 257.0181839 324.8843493 4240.516249 2855.766754 6024.116917 2356.413184 657.3482003 1227.390347 591.7201691 375.2295984 479.2228179 324.0883454 470.8892067 364.858134 191.2990237
ENU 25362.06539 39023.95671 30583.41933 65671.53646 66468.35257 84237.2275 52137.09611 52330.08316 56664.13155 180994.5069 44704.23567 57823.78801 149798.6854 18711.22076 45933.13923 19816.72449 41618.139 50618.07366 14400.75275 35461.53359 56770.74246 70770.44967 86224.06383 38428.05693 32794.13529 33733.3806 18440.30468 31731.29043 25490.20107 40543.96641 28816.65897 51477.39403 31090.36321
ethyl argininate 8866.299263 12884.88485 11004.19262 17576.88811 18386.5265 15938.46153 10896.6167 17642.20947 12734.80816 55737.90394 22549.42164 32220.29976 18443.5176 3166.587023 5385.039665 4797.193302 3229.596003 3669.316343 3004.593398 5794.536053 25862.6171 17161.82158 39774.94815 10056.72713 7229.569444 10634.90761 8490.202886 5962.065109 5930.157568 5782.348157 6219.793325 6968.923088 5842.642426
fenamiphos 4175.957683 7707.89229 6143.06267 11834.89068 14167.70549 13028.64569 8351.782767 8456.859644 7529.424752 32800.29902 11772.66861 19271.27811 27640.85038 9669.187852 6697.530874 7218.95744 12932.69879 11669.75133 9902.885699 11012.28179 10917.34132 14712.56147 14568.92673 11078.79734 7282.590782 4904.604955 7281.944823 12232.67568 18962.00057 12186.41869 11498.63005 7468.776468 4480.407329
Furaltadone 13384.93665 16709.99415 10866.67769 31004.71668 31317.03922 7029.646692 16688.82707 26374.2686 14048.43338 64980.7449 27527.08827 28043.90613 43259.53797 9855.465963 15745.54308 11377.34475 11653.95218 15763.26824 8432.818593 12426.82624 25705.03398 31927.4222 43200.02759 13454.77671 10268.52741 18244.56053 8723.428094 16137.38254 13743.69317 9897.233352 19108.68906 16901.45997 10130.18036
g-Butyrobetaine 75571.31258 92907.90772 75659.50579 142302.4597 124984.6111 109596.213 60507.75719 111891.1764 68135.38714 344694.1327 119478.3459 155607.8171 404111.2502 82533.71698 142779.2462 117656.1399 83906.91021 128156.0989 84720.52832 119277.8417 126235.6061 146547.1392 214819.1216 61892.58627 41383.32328 78354.93111 48606.30353 169207.9504 132622.4115 115229.0522 149823.704 236332.3691 108255.5403
g-Guanidinobutyrate 17970.29783 23616.50902 17776.53501 41800.76449 42166.03483 36300.12793 16978.82568 27072.13343 16901.9574 103741.0967 32470.98891 41682.03286 128964.4836 19101.07236 39574.70981 28887.02316 17484.21173 31026.35344 20839.12213 31452.9532 33642.04823 39422.42477 63102.15149 15976.04151 9299.630792 22820.19555 12520.2386 42887.10218 35828.57114 29096.397 38374.62243 59272.52096 18681.67419
gaboxadol 1759.44866 4354.834432 2228.480807 4295.672392 6104.1346 4245.821156 1698.398415 2772.748613 2103.596949 16165.43889 5390.949187 5874.497379 16878.12474 1966.190406 5370.351871 4490.890035 2420.421385 5080.094373 2885.367099 4447.211652 3866.807102 5649.034962 6770.445519 1396.768611 848.7612107 3196.17516 1725.308721 6959.128743 6415.677891 4144.30528 3954.59185 7838.595082 3411.243418
gamma-Aminobutyric acid 121217.9655 278985.8819 196507.9227 200322.436 246492.8602 226236.328 119061.9454 154378.493 135687.8639 1744543.022 281352.0462 656735.8294 874470.2068 91421.20033 378108.5184 344876.3572 124718.3666 335408.8681 99605.02371 294152.1599 253639.3769 510925.1009 685205.224 202506.1637 89714.16584 162950.0099 117364.3287 361199.3224 925953.1937 271508.0192 385989.4695 238670.1042 195516.7006
gamma-Glu-gln 14588.25605 14992.03924 6595.431087 47392.19546 19292.07774 48662.812 9927.909447 8441.093517 4974.608435 135511.9058 30423.20895 38322.394 78843.65026 24940.52839 42236.32992 27727.15906 23579.28687 14904.53519 3969.565413 50190.40158 23698.34279 7735.893602 7804.297623 4287.483299 11439.91127 10100.11786 6954.567116 57462.55959 26411.51821 15706.72281 34360.92224 23917.36737 26252.87125
Glu-Glu 8532.136453 13086.01186 7696.52646 15025.9639 19054.34696 16335.0208 13157.61355 17079.52737 5834.460416 87191.66766 13129.03134 25003.96334 134022.5708 22696.88582 34065.95192 47202.27771 22495.58705 30449.82386 19810.74769 36306.06186 24219.13138 30578.82038 25105.03668 4951.339126 5212.073672 9419.547659 3776.75427 65637.47371 57828.42083 30027.71318 39541.01699 56136.67407 38165.89442
Glu-Gly 9650.377448 17704.2251 14244.35468 31576.75637 43461.18909 38306.60708 17723.70837 20165.07648 20855.73933 96876.22344 32931.51385 51570.84797 51405.43166 24653.86003 20337.22038 19138.85292 30195.6211 26818.95303 21319.2587 29049.4754 34055.68067 37794.13901 45537.99532 33437.81365 19454.67047 15106.0422 3297.016893 28487.076 42721.49748 29874.60242 30341.90296 20574.75386 14160.63229
glu-ser 14620.28031 15018.76676 6621.947836 47394.69937 19316.88603 48597.68152 9952.71055 8445.846397 5011.257109 135496.1724 30407.24162 38350.30891 78946.31726 24990.61731 42291.28027 27740.63737 23609.71317 14927.1492 3973.141759 50214.27691 23694.95223 7729.860867 7802.906117 4292.981153 11469.46153 10113.12085 6963.504582 57537.40293 26411.33409 15765.13847 34416.30891 23917.36737 26287.03515
Glutaric acid 17450.48998 23526.35844 17395.48699 38701.03023 30275.71167 31882.59746 21555.50612 28602.4164 17489.91916 107630.8341 36418.5954 15663.3627 97023.57204 15160.24748 33325.17291 23713.42368 2222.511089 32193.29016 13927.32867 34726.42872 26451.29269 32415.70565 52395.80267 12537.46867 10114.63535 24111.56953 13943.17951 33224.20841 29055.18475 27510.7973 42134.24342 54074.32887 23561.47693
Glutathione 2221.698972 2254.050113 1009.275426 6494.081286 5849.272465 6216.041354 1002.876162 2151.459846 871.1619353 11931.51082 2693.282485 578777.3185 4021.198034 1485.599357 1600.513151 2580.277486 1527.928426 2282.644486 1578.827008 6922.160372 3228.157884 3760.566444 2234.086653 2570.113061 1122.216414 1130.480593 806.0968816 5146.856991 8018.409928 11028.78175 3466.142691 6313.732454 2731.580194
Gly-Ser 8091.786702 13854.1909 2242.165866 26303.4207 5724.233407 5053.405459 3824.909019 4072.2558 10221.60212 38476.82036 7318.976878 9385.856696 34930.18156 16019.64777 18738.31229 13969.72304 25127.16326 20021.16328 15314.23598 22069.27515 22555.58992 29793.58756 15451.63763 27223.42515 14073.93124 12522.75168 19140.71631 14218.61545 31227.05253 19228.12341 20700.06412 16889.40936 11870.47472
Glycerol 3-phosphate 6344.544807 7456.675874 4423.179593 8783.006548 8224.922496 3481.993338 3587.638425 4654.933164 2302.284642 17769.60687 9760.450453 7756.110039 15316.71751 4101.875609 8370.279675 8358.496489 5447.630819 6502.629118 4304.606361 4060.761637 4498.608793 11884.58232 16401.31058 2319.004575 2586.509931 5566.569115 1716.452873 7370.930212 7737.984621 7435.804915 8623.611921 11409.21144 7017.688615
Guanine 116083.0482 158015.1076 118090.3694 265556.3072 144358.4972 168609.3158 91082.78232 162612.9103 97784.1394 442405.1677 248043.4052 3887.509572 743900.5363 72468.39623 183202.3941 122372.0498 112053.5319 161430.6932 104653.5915 242963.6217 186574.2179 209475.4329 309999.5259 64014.74611 67582.5059 137811.7907 79231.58418 242106.2529 181232.3257 127407.7841 252528.1843 440256.6912 139338.3948
Hexanal 298178.4952 499591.4926 460053.3569 969326.5565 1193888.566 793099.4301 520879.3256 618096.4284 403101.0512 3047738.641 922181.8986 1447906.563 1821192.045 698482.9309 759656.5607 3610895.955 981623.2851 757708.6487 528828.0122 809932.9808 849956.7082 1122338.387 1637426.928 726941.8232 518304.8297 496901.1781 492816.9951 511494.9777 1023683.666 570478.5808 1101236.291 922673.1909 510438.5432
Hexose 1000816.69 1290660.955 1132611.218 2547306.209 2274129.481 2295280.009 1312121.919 1895645.66 1722695.88 6545965.849 2278468.549 3866299.366 3066731.154 890472.1907 1120929.715 1136538.053 984731.3833 1113870.852 837091.8486 1128441.941 2193125.811 2798397.238 3750889.675 1443116.57 1012495.6 1405379.526 1269733.802 1413953.244 1400577.548 1303580.061 1561480.272 1518960.451 720412.3156
Hexylamine 592723.8478 1355800.903 849712.0102 2014009.653 8458982.689 4994367.321 919564.4758 2742892.392 1501883.98 4563479.692 460593.8667 1211189.259 7257729.983 461818.2409 619050.1008 1558848.39 1599181.344 1036202.881 816136.453 653499.7669 3022529.426 1101600.062 2646861.433 429127.001 335251.9542 1849290.876 880814.4516 1149637.58 454867.1585 232510.5887 3773673.531 3027133.54 1629238.634
Histamine 13965.95518 4727.36118 4512.670994 10945.96034 6053.261536 5589.47719 4381.137861 9249.664947 3205.764406 51219.53128 18478.32662 12370.03716 10936.66741 3933.62234 9479.9734 9774.256306 8288.565374 11703.01901 4174.339426 4933.56771 7144.022314 4448.790302 9790.826259 2225.037574 6654.080877 5991.282069 3556.927728 8808.147887 6269.266002 7731.588547 9899.535867 20674.84433 5022.848685
Homo-L-arginine 31933.04127 39636.88106 31351.01705 79823.08059 92260.77924 77722.80553 42511.30501 63116.20893 44171.48565 256978.5422 76371.79843 117245.4327 135641.6617 55649.67262 57693.60348 50499.98513 74420.3897 56860.95386 48179.57998 52447.51716 84885.29052 101705.2782 101596.8153 57791.43602 42070.42707 41366.32966 33169.40875 77164.01329 101463.8806 63273.75854 73833.66076 60317.2206 38615.75561
Hypotaurine 7594.922789 13471.78483 10183.24825 22401.86762 27339.92717 20881.4672 11817.01526 19655.4566 13491.17683 31864.50468 27876.94128 29952.19743 21228.10982 8623.518139 4695.603403 3974.267088 3204.916011 2103.379037 1885.527589 6406.971628 18491.29856 28190.21939 32905.30654 6886.290859 7492.960004 9304.352257 6056.833265 3414.126028 5495.570776 4108.897146 5615.659603 6159.626947 6723.467971
Hypoxanthine 2558526.468 3392968.186 2310829.33 4784183.443 3583182.337 3378476.521 2416822.97 4169385.107 2378851.337 14708471.63 4842369.365 3070256.561 13693343.98 2444449.914 4448324.469 3664442.893 2276166.585 3878260.204 2322765.946 4361085.833 4185300.08 5533148.88 7708030.19 1842037.105 1623330.276 3141499.441 1770581.124 4528030 4396822.13 3211478.939 4974116.607 6725912.68 3263708.154
Inosine 945929.9188 1280722.941 1085676.363 2359706.455 1916517.827 2042393.026 1156151.655 1663330.538 1260554.729 5479195.647 2168641.005 851.9446691 5253323.396 1176351.815 1902616.947 1504100.916 1331935.657 1891895.007 1112269.075 2025022.812 1846164.693 2409076.782 3198968.493 928583.027 844100.1113 1303579.431 976538.8879 2113739.697 2137493.798 1604714.644 2467711.362 2779133.616 1378136.3
Inspra 666.8316767 997.8892166 896.97979 509557.0619 513848.0853 424683.9444 93545.4401 102261.7188 75859.75304 389437.2725 166538.7725 195052.4202 186792.1451 138659.57 176215.4582 81465.72493 155304.6626 1488.554848 52065.67546 1731.239592 41504.95187 101459.841 521502.9749 344122.6488 161058.203 78449.76485 98609.28359 11698.49173 226882.9918 697400.8496 11552.45998 207129.0257 108634.6652
Itaconic acid 1074049.776 1503850.119 1243400.091 1982492.502 2246896.381 1987383.104 1165218.606 1613562.464 1320341.164 7026796.395 1870645.565 3065639.847 9737177.785 1883301.907 3166529.053 2616713.68 1894148.566 2915722.291 1826248.665 3010506.926 2009585.787 3162431.328 3264405.999 1012100.714 759035.4716 1096649.45 857401.113 4200392.064 3403264.842 2408680.496 3507575.555 4356116.77 2548970.187
Ketamine 1854521.977 1729663.78 1795989.381 1093421.377 797421.0035 890281.3813 547120.3503 3986260.914 2082638.649 19163387.79 4286063.645 7200820.835 3599407.374 536670.2021 908803.9308 4627764.587 503014.1115 2503290.101 2082432.768 1731455.293 2366112.302 2334055.562 2869239.124 1123781.349 1251322.728 2909254.318 1747236.074 2910669.444 2296567.527 888957.9628 2667290.287 4576344.352 1931165.571
L-(+)-Cysteine 3258.091916 25143.74146 3772.68456 7290.995708 2975.448481 1082.228386 17200.77345 64231.64563 24115.72743 32796.93459 18632.56438 1681.863032 2237.358768 12818.01978 887.8445899 61178.42719 42716.9523 12843.79389 18977.40439 963.1855519 9280.348929 31567.12711 32805.29215 9728.10769 4697.438237 20733.50296 2545.368475 31703.3741 27245.55805 934.4592666 29765.57207 56566.87604 37689.17697
L-(+)-ERGOTHIONEINE 64468.65718 72865.23106 54394.58392 34094.25172 26773.2729 24096.40433 62175.36513 87723.61473 53586.00397 119078.9788 49920.88423 49195.85937 56983.55248 18001.86364 11614.74613 24775.95077 40724.12631 53625.25675 23116.59383 52908.22925 87705.42857 104944.5387 121432.8278 25811.9873 22643.24928 26896.95235 18219.03843 77226.84936 33220.64509 36702.6751 71884.85656 42864.98577 37167.89362
L-(+)-Leucine 429998.2509 903507.4627 677590.366 1008061.603 968915.6243 915381.3773 584765.0002 1005090.354 796003.3865 3174791.425 1148463.619 295332.3268 1222659.603 235009.5105 393767.798 413850.1627 304158.464 249334.9949 222265.7028 404542.3558 1322392.752 1387958.795 2477030.844 510180.7478 385813.1806 669907.6525 493509.2921 446552.5552 438398.1236 437506.619 492747.8499 572741.7274 382560.2048
L-(-)-Asparagine 14852.061 30666.47131 19411.93207 36714.70164 38189.19499 35439.54656 21003.18022 35908.74866 21922.68638 117727.2718 44606.29543 58638.2865 60096.24452 10135.24799 18384.77007 16795.05656 15194.9299 16720.54279 13670.30091 19096.62731 52034.327 57931.24689 93619.74205 29466.56197 16722.3078 19433.77939 16002.45503 21160.25362 26819.84409 18966.85608 21910.73165 20658.87564 16255.28242
L-(-)-Methionine 158131.5653 325171.9313 230494.9478 361465.7815 264242.387 279463.8321 214745.6503 408318.5116 285790.7189 911837.7923 441697.3467 578354.0701 460630.0054 99074.77597 136128.3872 176418.1272 114527.5025 105820.607 98181.21069 170094.9801 436501.6642 533896.2678 866801.5749 182865.7751 139731.0495 283337.489 185805.5454 162483.4644 187928.6004 164972.9692 221516.3494 270788.7191 161652.3743
L-(-)-Serine 12837.08797 23406.10306 18083.04845 24531.97935 12237.77806 17660.18932 7446.26678 21462.08327 16954.54277 44368.68902 38711.27644 44288.09136 55099.41412 5215.148925 19168.1449 13992.81861 6916.948316 12100.60099 5089.150099 18468.59778 15759.04428 19771.45498 27271.78015 7008.225227 7777.746373 23009.87787 13812.3633 13804.82556 10395.33804 11919.2781 16693.63364 40701.37472 14738.69989
L-(-)-Threonine 123795.8318 186156.0489 173557.7119 365186.8933 326265.2662 329447.7244 191934.653 311269.4848 256002.938 994243.5796 383586.5796 558842.6849 519822.1931 129036.8235 173260.0213 145995.7754 123713.3789 137301.3591 98440.24213 145572.1103 353643.5384 407738.916 617373.4517 157162.8874 124860.8944 216454.6316 166991.8331 201027.1868 181438.5655 162262.3587 187515.215 221905.675 124241.9324
L-alpha-Glycerylphosphorylcholine 903700.6966 1169905.457 692107.3277 2260347.294 1615179.029 1109841.746 848207.2805 1532933.778 618182.1831 4553450.658 2226030.775 1696806.776 2685580.301 866631.6494 1446939.471 649997.8711 944659.8367 1234042.567 553049.7247 942673.5087 1598400.248 1843650.28 2559974.825 661317.0323 669427.5291 1012816.903 413269.2867 1281398.602 623938.3317 886342.4439 1545179.577 1003500.956 561895.6529
L-gamma-Glutamyl-L-leucine 3479.810257 4698.883189 2991.627242 5593.212827 3739.733962 6674.25842 2372.792002 4715.044582 2378.963297 6502.55353 3286.658583 585.5727779 16556.62605 1061.531504 5307.38895 4638.152201 587.4930443 3640.021295 1459.767975 5071.968112 3608.935205 4721.347421 10041.51912 605.1872675 1752.800317 3271.719836 2786.925414 5387.750372 4392.083013 4086.787536 5502.35131 8436.113171 3430.644683
L-Histidine 335905.4526 616721.8158 419800.2524 884300.4712 759267.441 633781.3604 530648.8691 770195.2556 565625.3307 2628924.977 917498.2399 1118995.7 1518139.51 314042.6943 480565.3719 458073.1365 394044.6382 457063.3326 285763.8436 564301.368 796512.0458 1057084.82 1520187.928 423028.2937 334834.1702 571906.5103 366747.9934 534790.0156 571694.0444 441575.8538 616428.3155 339110.4989 403325.3107
L-Palmitoylcarnitine 52949.45235 5689.353094 30613.94044 112341.8002 129673.1575 104632.5211 31177.45615 69954.77465 46123.60828 177733.5462 78873.94343 86458.44841 300909.7871 9035.715103 95327.88692 36440.29746 237569.4419 114866.586 9387.150856 212070.1525 189247.1417 23624.14385 59288.72846 77844.4885 71432.72541 66990.78624 57606.09169 290540.1812 8904.465048 54692.76778 53813.18222 129502.8715 18440.70821
L-Phenylalanine 786373.1608 1400837.901 1118560.491 815488.1769 1365357.104 1415355.014 1060337.456 1439655.331 1240713.332 4456229.629 1854053.324 1166.334076 2649772.286 399196.7441 691747.3268 681468.3662 529629.1121 520510.5679 360884.0461 830542.7797 2035764.344 2063227.51 3625823.741 787800.2105 716387.9862 1049761.801 816732.006 858158.3473 735493.8988 759334.1827 911185.8826 1236715.855 825490.1346
L-Pyroglutamic acid 34484.94419 74125.12367 54214.61604 80397.71946 105657.5062 72562.6022 62809.10813 97157.42167 79015.26427 417061.3873 99720.37911 183412.9049 351075.9827 48681.83021 73431.33756 76286.75553 51670.30891 73064.50593 54496.79472 87263.74576 95049.2031 127691.1774 154883.0486 34823.36318 45531.93521 79118.04839 56689.42764 114644.4663 120454.5497 89155.21455 106477.0013 189850.0949 73320.71416
L-Theanine 7352.805192 10417.89346 7020.444061 19015.07194 15767.70889 15208.61094 6407.411424 11421.09372 6302.369354 50630.2388 17220.58991 18271.09878 35089.63244 6552.583688 12551.36718 9236.821858 4445.621792 8829.139708 3513.260996 9431.915137 12695.98532 14516.54845 22710.37064 4499.01295 5426.246542 11167.49892 5428.404649 11688.5654 9636.91678 9070.956682 12136.48966 16356.70796 7330.141054
L-Tyrosine 364621.1193 857723.6073 511571.2722 845747.9547 702797.7568 654985.4606 497788.5077 840024.2669 583547.5865 2716700.031 1045728.772 1230005.733 1747196.95 246359.1867 402940.6053 401441.0476 272207.3343 295006.2676 201828.322 634763.5565 927607.4188 1117322.933 1911001.868 364435.8736 346677.7865 720323.1606 448763.1693 419797.7733 428585.9959 422033.7149 557848.0402 861975.3034 457280.7875
L-Valine 542478.1412 828849.6812 664440.6717 1230507.1 1382189.434 1105637.789 571920.162 1062564.852 777024.7058 3819519.182 1188517.684 1429650.368 2281005.727 598136.5908 830582.7371 499841.1495 510166.7163 648078.3884 459024.7469 795799.5662 1266984.209 1481120.224 2554779.186 616633.2544 411137.537 638538.3354 482587.9369 850134.7291 1151593.903 839242.1291 893018.3689 1038570.261 639391.9402
Maleamic acid 19736.56131 34074.53038 23827.92462 37529.48289 37841.90703 33003.7226 14983.55086 22582.30737 17644.88498 146732.4435 37324.3586 56693.02493 203803.8102 41344.87922 69596.97514 56658.06942 41392.72228 72741.69216 39328.38488 79514.58479 34542.48038 75170.13936 7826.388854 19082.75425 12300.52378 15880.46484 12234.51419 85878.71223 89322.66152 64082.9666 99383.13832 95424.18269 54877.39202
Methylphosphonic acid 13310.14874 19084.0437 15571.41665 34799.03111 25103.44721 29026.66388 16548.5912 25163.24837 17859.5254 69606.22263 32539.32727 644.9697891 78672.55036 16025.49963 28500.251 20915.57362 16565.40183 24677.26326 13823.55199 27523.08834 25557.83885 31441.39621 44192.89691 10443.4116 10428.53037 17677.81538 13117.54681 30456.51207 14786.77247 22286.63842 32068.93951 42936.52331 19956.36749
MFCD00025555 2199.31626 3413.846062 2375.267071 4752.694053 2993.339137 3675.344884 2498.862607 3814.110201 2897.83271 11947.14793 3433.713497 6105.251891 9965.78943 1590.73448 3345.215465 2071.304076 1059.744768 2628.083737 1306.533714 2288.705147 3887.690756 4522.223066 7434.205077 1058.033466 1265.471314 2451.650632 1967.780823 3233.64716 2438.917407 2059.211418 2266.20623 3914.74224 2015.634343
MFCD05664273 9168.854709 10782.19526 8053.879733 9710.068323 11960.97905 8951.531506 5978.819734 5165.019878 4332.17563 19121.05296 3572.579736 6223.125816 89943.42753 16811.93209 27900.78703 19955.66637 18326.40843 28001.16284 16877.88033 30235.40475 10809.17695 12672.44886 13233.34803 1220.108747 1972.334477 1492.19399 1403.62948 36850.70083 29390.72626 24378.36992 38469.27941 46102.26211 23838.76751
Militarinone A 294.0574108 452.147344 402.4163749 51074.83717 45063.1587 35706.56459 6264.930856 15775.26821 9391.033332 47386.2902 18718.92482 19654.38491 26508.24977 10530.21006 21291.53664 9519.839237 18049.57696 589.6982936 4284.69007 670.0163284 4351.626678 15149.73821 43167.47996 40831.1898 22149.0553 14053.67855 13912.59691 780.9817106 35339.23447 74902.51885 835.3911473 29456.64752 13137.93381
monomethyl phosphate 59961.02445 92575.17875 52124.66966 130175.2526 141859.0747 76557.3474 86495.89744 113633.6881 54150.26686 539555.2562 133999.4476 102873.9209 227083.0805 72736.64428 52731.08212 85355.9336 130647.7248 99765.31911 96642.5676 104665.0971 111230.7452 127162.1046 188678.6955 61202.05948 47174.1952 89214.52083 43302.20678 124174.5392 130990.7997 125062.5319 156977.6161 180299.439 66126.3705
N-(tert-Butoxycarbonyl)-L-leucine 4684.201146 4168.450506 5197.590206 8857.482162 7348.134316 10398.53756 6633.505694 8354.504101 8008.251698 24621.15981 13214.45149 870.3794271 20797.48375 2899.541647 6408.111465 5262.183164 4676.818586 5635.603802 3534.438122 4347.336804 14506.42084 8467.829853 14956.33961 8524.120556 9136.81609 12722.41102 6373.20939 9364.491831 12503.2996 5033.607709 7163.116409 10162.32732 6359.851424
N-Acetyl-1-aspartylglutamic acid 106164.446 151523.6401 95715.47242 120832.5084 150657.9453 97810.0376 74637.00112 68428.30594 55445.97097 246669.445 60658.56633 63757.55708 1495424.396 226172.5001 450671.555 293580.7883 235582.0573 386620.8072 209396.204 457623.6145 133724.2725 157397.3423 189299.0765 25838.88883 23997.74439 24282.23456 16441.00976 581968.8583 379651.2556 341096.1857 595593.2246 805463.9653 369089.7602
N-Acetyl-L-glutamic acid 302.0491552 1184.8071 491.5154861 714.3875125 845.4297663 671.529348 408.2421964 865.9107127 394.816183 2615.275186 957.2425045 1299.630953 15156.41126 1742.545742 2083.989975 2473.522179 1190.108929 2202.331841 1351.242833 3598.004352 1264.246999 2325.98779 1194.861447 409.2890731 355.1484964 363.4758757 317.3645963 4261.508337 3046.120332 2615.336738 4333.622913 5353.500998 2407.534915
N-Acetyl-L-histidine 17252.51618 35485.19544 22249.20659 34740.52962 37195.82805 29150.09118 27095.36955 32703.04267 23222.24397 126576.2388 48715.84611 58303.6522 67954.78101 20573.89086 23331.44918 22892.38182 31543.2419 27365.22146 17000.16652 41365.65507 31463.37681 48971.47056 71792.37046 20173.48942 19596.79728 24524.54698 19139.86501 26027.0344 43657.12053 27614.09766 49385.15637 36870.88171 23179.93599
N-Acetylglucosaminitol 11726.15225 17935.54055 11661.07616 34662.14328 42386.01083 27230.88125 16228.19501 25040.79282 13318.94556 105673.9212 34339.27702 37751.27558 60099.12162 24232.81507 26877.25968 22341.40773 31767.07639 23275.78426 21222.42788 25008.02381 36888.64838 42048.27917 48274.11543 23605.80852 19223.66561 19267.80482 12306.06066 31494.47964 41154.01381 27792.07781 29007.30051 26763.7469 17774.74738
N-Methylanthranilamide 55377.10889 79185.9557 42155.70055 103232.892 119070.1333 91999.76219 65946.53108 94401.34714 47169.39127 407624.2402 141152.2854 132808.6379 238071.4577 94638.0213 97453.86094 62355.53581 112718.6382 97534.57991 97242.79453 111670.1977 130344.2916 165469.9454 158924.688 98720.61209 65038.87885 73392.68272 38655.93293 91801.64119 172372.5617 93152.53693 116453.1562 104940.471 77066.6991
N.pi.-Methyl-L-histidine 13887.70983 27683.77628 17044.71908 31793.46714 26396.56516 22048.71766 20499.75001 27352.56988 20011.64329 99809.31501 31483.74831 38354.32074 49477.36378 14254.13274 16313.22367 17752.00023 18386.28219 17369.63764 10077.73362 26254.68669 26526.48107 50193.82986 58765.22175 15396.91631 12489.94516 17258.0916 11625.25131 21283.79688 23493.88478 20827.25192 35920.21464 22966.94034 19778.16644
N6-METHYLLYSINE 132844.0231 206680.7079 165694.796 335694.338 284862.3096 281633.2579 173590.5416 235673.9854 181117.8464 751880.4946 330139.9769 397911.1565 567412.1071 114552.6112 207685.5824 156222.7407 133496.3485 190923.9239 97218.6633 198242.6038 253314.0625 291656.0757 435959.4643 146718.3962 108683.0875 186635.1005 125900.0896 221150.5861 189204.0433 141788.6312 227238.6847 298307.5217 142912.2354
Nicotinamide 642689.4625 916676.9759 672612.3138 1352267.039 1126270.552 970077.2316 636921.7021 1155504.14 697243.6491 4198600.335 1672640.712 1764751.001 4898046.83 1010684.667 1578214.815 1315306.767 886110.0117 1321368.483 958391.6536 1461937.679 1115318.924 1498241.542 2181253.985 474570.3669 452341.0666 831616.9402 500469.208 1741835.509 1469108.755 1278988.037 1999611.436 2374670.195 1201149.711
Nudifloramide 3570.512015 2675.84508 3051.62678 3791.240022 3152.989249 2816.321094 2756.331985 4570.385038 3122.803346 19525.5302 2379.360166 607.728781 7048.016853 1764.292211 3468.761991 4402.369049 4780.147145 4810.470287 2090.736612 4150.458531 3162.623145 5933.126597 9041.984536 2488.220868 1355.516209 2343.449021 1213.532145 3170.692444 4293.180059 3998.846265 4681.240403 5080.900345 4201.642289
Octylamine 7814.322711 22474.19873 15503.325 32436.19078 200501.3358 121342.5961 15607.20187 44919.05657 32929.97866 64693.31271 8848.4436 10672.12213 102265.3749 9818.936551 10188.84232 25590.64336 28134.63946 19128.66713 12970.37004 10707.60369 55399.64881 13113.64643 38492.91919 7232.675492 5987.251499 27899.93411 20738.47949 19314.78511 9062.929022 5807.380411 62257.18588 46145.56272 23101.0343
Oleoylethanolamide 867.0330109 310.7870442 823.0162902 3976.347459 2442.26901 3840.320375 721.7907829 1039.257552 1627.561326 4086.124639 1605.741387 3516.468015 5416.493284 366.1294064 1179.725551 1108.206754 1449.532178 1012.78206 319.7798864 1921.11184 6072.248879 634.6075075 1732.456732 750.4279112 1080.834978 1159.231567 2497.714116 6077.441255 662.0988669 2103.667567 1046.983437 7846.666306 347.7248322
oxazolidinone 123795.8318 186156.0489 173557.7119 365186.8933 326265.2662 329447.7244 191934.653 311269.4848 256002.938 994243.5796 383586.5796 558842.6849 519822.1931 129036.8235 173260.0213 145995.7754 123713.3789 137301.3591 98440.24213 145572.1103 353643.5384 407738.916 617373.4517 157162.8874 124860.8944 216454.6316 166991.8331 201027.1868 181438.5655 162262.3587 187515.215 221905.675 124241.9324
oxiracetam 28591.48841 45976.63178 36736.77432 81327.64222 58207.74452 63798.10749 39898.43394 76057.92227 54163.06746 350792.0405 106929.7455 158770.3119 115302.3735 23768.40267 39851.23706 43633.53155 22044.67237 28771.34493 23259.48748 32481.87864 83986.73557 80464.22494 158039.4782 34612.48688 32160.30407 70770.41231 45368.05872 40227.39835 44771.12712 38690.23639 39342.31436 69305.9437 27998.61846
Penamecillin 14711.80831 23231.29099 20248.70837 3244.697587 45105.78601 49503.25785 22751.15822 25615.26191 31858.61328 95660.23815 41050.06949 67105.30177 52615.81411 18596.54452 22688.96858 19666.04102 17708.48345 22401.4427 11835.00954 22657.25627 33679.83194 45401.06683 60041.53142 27705.4645 20795.82865 21558.54039 23293.21883 27425.42873 33220.0651 23911.42762 25308.4464 20929.78794 13150.57186
phenacetin 201.5806851 800.695085 407.4124927 1025.650018 1321.436907 1040.5788 649.6657203 633.2701124 413.277222 107604.4658 35164.30675 642.8389106 1478.457814 627.8619838 847.4088818 521.9954046 2133.61879 913.9499205 656.6321211 459.9946311 1634.249608 2924.061353 3946.68009 1116.317452 3285.857117 1893.569711 2857.830051 1582.735778 1037.959281 632.6494414 857.8694839 1715.693191 427.0047385
Phenylglyoxylic acid 12034.62373 18274.20697 29390.84553 70146.60834 53653.31091 67060.57714 28666.77044 24380.12812 84161.86111 135831.529 64674.33141 102969.3377 48106.11911 26585.58461 9425.864199 18696.15948 35348.40752 40789.03142 21995.75669 31134.49171 36872.15956 40867.2772 99151.55549 49511.62018 29967.80695 22408.08803 67246.41254 40045.49096 37504.82228 35074.92751 46975.7959 17700.22834 9968.869568
Phosphocreatine 12493.32 10637.19847 3232.276871 15424.73063 3321.277655 3057.452396 3259.125751 32982.86875 9692.873857 96138.47815 16444.10928 7678.720857 239176.8195 9731.245075 18937.84523 15748.53947 8542.783473 11861.66396 16591.36923 1848.416424 38136.75417 74034.7636 48487.43696 1632.632783 6122.36595 21490.32068 2539.700423 55354.95933 41046.3116 18285.33354 36073.40639 60688.05669 22078.21248
phosphoethanolamine 51457.20239 68359.60852 44217.56173 113387.1972 111141.4124 58451.74412 38285.35177 61123.52571 27593.05642 246899.6656 56756.80446 45788.52881 126359.687 30504.30855 52924.73783 41440.13956 23472.30642 46201.52234 22569.92717 43739.06743 111105.9245 135451.6763 173335.1551 65732.84097 33816.75614 40421.89204 14105.42678 50987.76513 64110.36059 42723.17234 51431.13768 51162.54943 37681.34375
Phosphoric acid 165321.0964 226703.4235 119495.0054 342704.7639 237013.6681 216095.9741 301266.2913 263367.7795 154494.9249 1610835.227 315165.0712 377256.0854 1490528.874 155802.9722 287915.8925 233925.0171 175944.1003 254734.0993 167063.7138 294954.7987 508858.9757 298741.0117 515732.6725 137089.1806 81821.43515 163570.4726 190928.192 493267.0616 509355.1059 387847.5518 360361.235 474407.8183 231939.7265
Piracetam 4068.859703 3377.846654 4136.041643 7152.108857 6677.203588 7664.982813 5023.549519 6732.24717 3615.879024 21699.27177 8545.316901 14399.73232 21921.58177 3362.004447 8263.140769 653.4788574 4897.423131 6885.227983 5012.994908 4519.592605 7338.923632 5760.788818 8100.179185 2099.824695 1912.667033 4522.822925 2330.996977 7893.525132 6138.468371 6695.10679 6360.980577 14896.61826 5366.56871
piroximone 7316.263043 6981.182651 4747.179967 14227.54611 14998.43811 11957.15716 6717.227925 4142.712235 4447.744977 43355.9305 17387.79731 19626.1867 14751.97036 4319.570898 6848.743422 4330.072895 4266.399842 5334.925895 3737.385493 7095.649805 8906.198216 13143.35115 16655.50975 10551.92199 7042.4825 2793.140956 3860.214167 6666.038468 11687.89694 4748.107341 5853.062689 6407.241671 4553.009661
Pirprofen 4684.502411 2854.118857 4602.479633 6047.074873 3880.971187 3393.267058 819.1969085 4527.373802 2803.255488 59717.96148 4900.392918 25745.51658 27180.89718 1102.785602 5659.106244 3495.305749 958.9220082 8986.862132 3594.556473 3196.249913 8412.794481 2050.097696 3020.109237 858.0804274 1251.232012 3911.914106 2841.310041 1430.739785 1144.20042 2000.018593 4823.97614 8599.52766 2185.417056
Pregabalin 6697.32121 11250.70517 6364.553051 12945.09611 10096.74638 12776.36806 1857.355129 11919.68882 6815.774051 24564.05701 13689.55006 1066.016542 27784.05816 6872.129561 11794.77323 6699.92676 1422.722125 10368.73629 3749.563516 7158.556242 13472.68244 13534.08518 15644.87068 5722.617303 1736.174778 4337.629295 3159.765859 11913.63596 14476.15979 4082.517265 7155.271692 7472.523276 3123.086105
Propionylcarnitine 24166.79738 32441.8031 24817.19131 73599.0568 77747.94971 64502.0062 30583.244 50504.37915 34240.84577 176762.1495 64333.68958 690.1452589 215666.2024 39040.03913 50256.28462 43731.61298 37169.2062 31930.02703 20499.22376 54233.50495 35521.94415 49650.44469 106589.8362 30003.00632 29443.9462 35937.7614 29260.61959 66127.3956 81217.51545 54501.10834 84628.64463 84728.43642 57477.59077
Pyridoxal 2726.255519 3338.046751 7156.141609 6493.727111 3181.990809 15078.63517 3114.125801 4409.183953 9927.480792 15067.97306 15318.85434 39489.33267 8035.672348 1517.867517 4830.136378 1268.925425 2279.246512 4960.315938 1933.339387 4827.828154 4458.88723 4359.238577 7989.59697 2500.291355 2849.686711 5821.033926 9239.438481 3141.172648 3996.897172 2081.887981 1741.219117 8246.681949 1658.732213
PYRIDOXAMINE 23083.58476 30880.64791 17526.75381 63497.42328 73167.22302 40660.05106 28508.96995 47512.0802 25418.17547 186436.9733 67932.89097 62945.36988 99891.4882 42307.16815 43569.74536 35631.52082 56955.16313 41677.19756 40893.74193 49331.74152 55790.01744 72166.49217 72523.96202 45705.25179 31703.99074 33325.31935 19896.10741 52028.26278 74311.25363 46752.06958 51962.68661 49148.57877 31882.45384
Pyridoxamine 5'-phospate 5055.308053 4523.574721 7088.596671 14393.7708 7733.890317 25155.77178 7430.734743 14089.28958 15332.26558 43509.78485 30615.80415 54435.87473 13602.79882 3674.271808 8105.857094 3592.163227 3454.568995 4744.891785 3191.426318 4638.052234 11973.27808 8700.789058 16393.84214 5758.113135 6779.910358 12875.10761 16519.33157 8498.419629 9069.494943 6057.407784 3561.710411 7182.79684 4501.179997
pyriminobac 3663.955021 4526.715339 5250.231561 10151.81562 6779.349879 9965.434537 6022.073192 7072.903018 6736.136596 27674.26056 9327.173976 15426.56839 20685.96288 7900.500525 6188.557109 6127.106403 8045.662831 7591.052734 6805.859315 6617.582454 9406.721871 12997.3596 10531.89334 5360.629604 3557.253667 3571.875346 4249.759567 11332.28418 14415.11808 8343.424956 7407.415441 6755.989217 4328.941528
Raltitrexed 970.5520423 2840.261816 782.2322815 2570.949058 4989.474351 2439.749528 2482.856123 1481.193692 987.0216225 5908.709508 3525.445939 4390.138872 5041.561696 2023.653586 2444.23584 1783.097404 2647.00513 1657.981635 2177.162267 1535.572502 2890.468948 1982.012457 2955.499366 2353.712758 1627.608176 1826.92956 726.9856503 1647.23128 3061.803519 1543.278431 2519.013064 2270.436004 1090.331251
Retinyl acetate 37151.37104 7803.507648 11083.90033 52793.18865 56803.78519 40412.332 18363.83809 29277.56538 22009.43862 46194.78566 60394.91508 38495.88443 31418.87208 788.6583493 6753.41515 5880.525998 13919.4705 15803.15527 1015.243322 20889.98991 55128.10658 14521.8055 45299.82282 47469.48984 42079.25575 53098.03114 35350.35806 35929.52467 3451.671121 8243.325667 7395.123805 31854.47193 3412.429804
S-[(1Z)-N-Hydroxy-5-(methylsulfanyl)pentanimidoyl]cysteine 256393.2667 467038.6777 328664.6835 418530.8628 497127.8948 438530.0668 198924.3398 273226.3052 215189.9409 1784800.934 439649.5143 736229.1623 2673895.308 537373.2957 891550.5489 760243.6887 508376.84 931708.9268 529451.9753 1040964.751 448490.022 976515.7353 888990.4562 218433.048 160863.4117 193873.8372 153039.1011 1121602.995 1169966.651 849052.0938 1423847.172 1231221.528 706936.3394
S-Lactoylglutathione 1984.267056 2401.494563 1329.345695 32508.89439 21411.24791 14825.27103 16620.62262 15364.42829 1776.546219 69933.60508 31915.09024 732.5769439 26912.49734 9560.619463 24703.51964 8087.258901 7357.318294 831.7736003 6334.613572 17930.0483 42623.87957 22083.81633 16631.28365 10288.74455 6771.388703 5547.176877 2206.668302 8093.32075 13799.95525 10860.99588 7759.240013 5581.350648 6161.857038
ser-gln 54655.61485 80939.46506 66706.65101 156421.6451 187885.5944 171520.5951 77498.97621 102763.3313 90147.8446 459836.4494 165421.7545 244678.9443 243991.2308 126045.0507 94503.55613 103189.2146 157935.1802 120626.9747 108365.434 114521.6072 151780.7592 189475.7207 215067.2986 145158.8627 95390.43406 76098.0728 77868.13237 136682.3439 197625.337 121856.2101 147811.4448 114530.0196 77674.21684
Stachydrine 33763.60722 53457.19261 38787.84232 84445.59439 72332.31854 67627.70225 44421.9813 59919.18177 43859.47234 195093.269 86592.24863 95163.7433 140642.4351 31251.63825 55943.39004 41236.15118 35911.62498 52699.31963 28900.2139 53059.03298 69824.698 75594.32316 111782.4635 38584.3796 28186.05067 47570.80458 31354.3516 54697.92479 51870.23088 40145.84249 58102.16432 71548.96351 37250.58582
Taurine 603859.4437 846723.9813 625328.2892 1498204.813 1394012.31 1201939.756 808086.4585 1260524.46 847488.6621 4468902.491 1541257.594 1994943.638 2644229.419 963187.7232 968728.6548 1023172.069 972770.2084 1028867.381 823542.7873 1195561.887 1297796.636 1769390.944 2340641.223 772430.6081 683252.7552 896613.4867 669413.4716 1186973.198 1378580.355 1094248.691 1516345.551 1377424.629 803091.7915
THREO-SPHINGOSINE, (-)- 20734.11847 3171.253276 13302.04611 48561.4304 62950.44079 50433.03143 14875.35657 27072.91519 18958.32183 116020.2941 44611.51136 49921.47933 78822.38785 2252.33239 19756.73027 6868.620697 27092.3964 14614.39168 2010.932039 22210.31485 71795.53933 9786.16329 35215.82063 41560.58718 43854.91106 49722.0516 40670.66946 38400.10442 3330.729728 11914.57519 5975.820688 22780.25345 5252.436106
THREONIC ACID, L- 1859.508523 2531.217238 2241.203804 4465.980961 5689.957471 2944.47983 2072.081062 4916.805801 2131.830029 13453.24395 5468.955845 5382.796889 12090.10264 3888.053888 3032.54877 4603.407332 5637.318237 4312.984125 3462.421577 5104.58811 4276.901803 6560.338329 6987.102883 4045.956603 2273.18368 3097.777417 2104.976505 3566.736665 6517.243086 5110.872699 6486.701182 2376.527182 2055.612624
Tiagabine 5633.319995 8081.112195 5500.279378 17943.49864 17230.03448 14762.68611 10108.53789 12516.72155 8909.445037 47542.10189 16287.80824 25951.37857 24282.05632 14013.63285 11195.68794 11027.1509 18049.31237 12583.32208 11757.5486 11825.43908 15766.87779 21832.98705 19137.46333 16774.69243 10087.3189 8207.678652 8498.058953 13882.4814 28127.83448 14270.6247 13394.81993 9742.012018 8452.977946
Timonacic 271322.5236 143455.7022 228454.4274 116010.8576 58745.0809 69288.8493 26849.49944 94840.96027 77896.49259 93021.25647 142146.369 176534.3547 393022.9174 60611.50482 145111.4056 77015.18839 42083.25751 382351.6733 51668.81272 106902.1066 184417.4441 161218.9943 200761.8228 76392.94203 44353.04334 117789.3119 79405.03151 183933.5254 261354.0329 73399.52916 264191.5797 138988.9834 82339.92791
Triisopropanolamine 182150.5442 75942.65459 109660.582 103266.834 372001.9077 244336.0132 36752.64272 134395.009 72016.84309 579603.7965 115621.4221 214389.5521 1514500.367 656099.5573 387115.2609 621860.0842 54860.82476 310000.573 29516.9821 527855.2536 70168.20788 127866.4573 109801.1964 76626.19736 46826.98635 105971.0539 65846.49597 672435.516 1063336.621 432398.1782 825536.8709 811243.3391 342600.5081
trimethadione 8870.131285 14672.65416 7162.033717 17846.47755 17157.26065 14268.57749 8377.548659 14277.52699 10704.88784 56013.66697 21885.01216 17481.41144 55287.18172 8757.942987 16021.5303 14102.33802 9335.736397 17235.76391 9700.212268 13243.94601 14774.60493 26313.82494 34370.69532 8993.731849 4991.760541 7223.928305 5332.925793 18100.82923 18038.86001 13856.21165 12572.21456 14808.92825 10709.03067
Uracil 122425.7179 178408.0876 135773.0894 233910.0328 147159.1052 152299.0994 104586.1788 237045.4083 145913.4877 623760.9047 212466.3122 242032.0039 444083.3225 68574.95552 128426.0555 114469.7432 67642.25448 112774.5775 72120.26843 147295.4164 228508.3568 304616.6097 443368.0854 92015.5583 63740.59908 172364.9212 90076.38022 124355.2693 143285.3192 97109.36368 141626.6888 210289.3687 92292.05627
Val-Ser 2406.268832 2977.160959 1817.515756 7084.954908 5658.916477 5044.664441 1969.401201 3455.918135 21932.56931 10064.77616 4028.860616 4545.880681 9825.457696 1833.749029 3004.347499 2432.677098 1189.411838 2812.087501 1244.864018 1863.15919 5597.517277 5021.680769 7552.307095 2564.455218 706.0362854 1931.964952 776.8108538 3137.143866 94354.91822 2418.608984 2481.321602 3625.600131 1999.674354
Vitamin A 5532.781365 2151.236798 2557.018518 10646.34297 9019.267204 8257.496914 5084.036043 10016.32929 5466.678849 3332.955528 18999.23898 7799.87648 10885.78122 985.9013311 5031.917143 4837.655789 5870.477876 7814.762086 2305.46586 7411.755518 3387.998919 3344.355018 7581.043352 9064.458808 7464.192711 15787.16317 7366.313355 10886.95145 5385.957642 4137.312269 4147.246273 13443.15306 3468.910984
Vitamin C 4753.279946 6366.054504 7957.199158 15608.18974 17866.26411 19210.86003 7424.90225 11472.27964 8113.006766 50843.30343 15040.53391 28849.13203 31695.17122 10654.26501 4817.932627 12363.01057 13072.88989 12802.4297 8081.871282 10703.01812 12061.03038 18610.02599 24350.52206 10032.88863 9577.03339 9394.424297 7580.786447 14993.38292 16887.86896 11287.34872 17259.40859 13249.13735 6652.665336
Xanthine 129971.8364 211504.014 119131.1914 174159.2546 136271.7489 115699.0873 163881.1105 286132.5048 156089.5011 808114.5897 201103.8761 274820.9265 601026.8847 76772.15313 188871.4972 151978.9199 84655.93465 197242.589 86556.38192 179029.186 229769.5155 316516.9253 403919.8666 111012.6637 68489.81113 142187.0526 80405.00752 146463.8371 204730.8309 124599.6912 163418.9611 181206.063 114157.3879
Xylazine 2538396.645 2029609.405 2116549.878 3767523.443 2342053.701 2627452.637 1214637.133 3852588.357 2243408.735 16094326.45 3871471.473 5590028.7 4677193.1 1083265.293 2256411.802 3103620.624 1010119.99 3120030.885 1606915.629 1895940.361 1775534.369 2102313.34 5239467.397 1642701.436 955170.6983 1650016.805 1105815.453 2043752.359 2505440.303 1517959.492 1590393.591 2989469.296 1671643.084
Zalcitabine 6991.87618 14348.30799 11794.98549 23519.33891 24980.43794 22415.47259 14683.06883 20583.35461 14187.20913 74135.38236 25874.21073 37999.43687 43170.09858 16363.87919 12124.62571 15524.79681 23129.79743 15404.93808 15026.12207 17741.58271 20635.26889 24573.53209 35529.55548 19601.57991 15234.32235 10867.03175 10130.53864 20031.49298 27907.36376 21706.14412 25413.79981 19753.9551 12306.04768
METABOLITES_END
#END