#METABOLOMICS WORKBENCH boryana_ptrva_20240116_210712 DATATRACK_ID:4581 STUDY_ID:ST003085 ANALYSIS_ID:AN005044 PROJECT_ID:PR001918
VERSION 1
CREATED_ON February 16, 2024, 11:21 am
#PROJECT
PR:PROJECT_TITLE Metabolomics of Mouse Embryonic CSF Following Maternal Immune Activation
PR:PROJECT_SUMMARY The embryonic cerebrospinal fluid (eCSF) is critical for the developing central
PR:PROJECT_SUMMARY nervous system (CNS), from neurogenesis to lifelong cognitive functions. Changes
PR:PROJECT_SUMMARY in eCSF composition due to inflammation can impact brain function. We recently
PR:PROJECT_SUMMARY identified an abnormal cytokine signature in eCSF following maternal immune
PR:PROJECT_SUMMARY activation (MIA), a mouse model of autism spectrum disorder (ASD). We
PR:PROJECT_SUMMARY hypothesized that MIA leads to other alterations in eCSF composition and
PR:PROJECT_SUMMARY employed untargeted metabolomics to profile changes in the eCSF metabolome in
PR:PROJECT_SUMMARY mice after inducing MIA with polyI:C. We report these data here as a resource,
PR:PROJECT_SUMMARY including a comprehensive MS1 and MS2 reference dataset, and present additional
PR:PROJECT_SUMMARY datasets comparing two mouse strains (CD-1 and C57Bl/6) and two developmental
PR:PROJECT_SUMMARY time points (E12.5 and E14.5). Targeted metabolomics further validated changes
PR:PROJECT_SUMMARY in eCSF upon MIA. We show a significant elevation of glucocorticoids and
PR:PROJECT_SUMMARY kynurenine pathway related metabolites. Both pathways are relevant for
PR:PROJECT_SUMMARY suppressing inflammation or could be informative as disease biomarkers. Our
PR:PROJECT_SUMMARY resource should inform future mechanistic studies regarding the etiology of MIA
PR:PROJECT_SUMMARY neuropathology and roles and contributions of eCSF metabolites to brain
PR:PROJECT_SUMMARY development.
PR:INSTITUTE Boston Childrens Hospital
PR:LAST_NAME Petrova
PR:FIRST_NAME Boryana
PR:ADDRESS 300 Longwood Av, Boston, MA, 2115, USA
PR:EMAIL boryana.petrova@childrens.harvard.edu
PR:PHONE 6173557433
#STUDY
ST:STUDY_TITLE Metabolome changes in embryonic CSF (Part 7)
ST:STUDY_SUMMARY Untargeted MS analysis of embryonic and maternal CSF. Metabolome changes in
ST:STUDY_SUMMARY embryonic and maternal CSF and serum at E14.5, Saline VS PolyI:C injected into
ST:STUDY_SUMMARY mother, collection at 48 hours.
ST:INSTITUTE Boston Children's Hospital, Harvard Medical School
ST:LABORATORY Kanarek Lab
ST:LAST_NAME Petrova
ST:FIRST_NAME Boryana
ST:ADDRESS Enders 1116.2 300 Longwood Ave
ST:EMAIL Boryana.Petrova@childrens.harvard.edu
ST:PHONE 6179197352
#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 - 1 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP935; Sample source information=mock 1 empty tube treated as samples
SUBJECT_SAMPLE_FACTORS - 2 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP936; Sample source information=mock 2 empty tube treated as samples
SUBJECT_SAMPLE_FACTORS - 3 Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP937; Sample source information=mock 3 empty tube treated as samples
SUBJECT_SAMPLE_FACTORS - 4 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP927; Sample source information=E14.5 saline S1
SUBJECT_SAMPLE_FACTORS - 5 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP928; Sample source information=E14.5 saline S2
SUBJECT_SAMPLE_FACTORS - 6 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP929; Sample source information=E14.5 saline S3
SUBJECT_SAMPLE_FACTORS - 7 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP930; Sample source information=E14.5 saline S4
SUBJECT_SAMPLE_FACTORS - 8 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP931; Sample source information=E14.5 PolyIC P1
SUBJECT_SAMPLE_FACTORS - 9 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP932; Sample source information=E14.5 PolyIC P2
SUBJECT_SAMPLE_FACTORS - 10 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP933; Sample source information=E14.5 PolyIC P3
SUBJECT_SAMPLE_FACTORS - 11 Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs RAW_FILE_NAME=20210915_QEF1_HILIC_eCSF_PolyICuntg_BP934; Sample source information=E14.5 PolyIC P4
#COLLECTION
CO:COLLECTION_SUMMARY All animal studies were performed under the protocol approved by the
CO:COLLECTION_SUMMARY Institutional Animal Care and Use Committee (IACUC) of Boston Children’s
CO:COLLECTION_SUMMARY Hospital (BCH). All mice were housed in a 12h light-dark cycle with ad libitum
CO:COLLECTION_SUMMARY access to food and water. CSF, eCSF, was collected from the cisterna magna of
CO:COLLECTION_SUMMARY the pup embryos and mother, and centrifuged at 5,000g for 10 min. at 4 °C to
CO:COLLECTION_SUMMARY remove any tissue debris. CSF samples were kept on ice and analyzed the same day
CO:COLLECTION_SUMMARY as collection.
CO:SAMPLE_TYPE Cerebrospinal fluid
#TREATMENT
TR:TREATMENT_SUMMARY For polyI:C experiments: Pregnant female mice were injected intraperitoneally
TR:TREATMENT_SUMMARY (route of administration) with a single dose of 20 mg/kg polyI:C (sigma aldrich)
TR:TREATMENT_SUMMARY and controls will receive an injection of 0.9% saline embryonic day 12.5-14.5.
TR:TREATMENT_SUMMARY Samples were collected either 3hrs or 48hrs post injection.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Per condition, 5uL of maternal serum, CSF, were extracted by brief sonication in
SP:SAMPLEPREP_SUMMARY 200/100μl (serum/csf) 80% methanol, supplemented with isotopically labeled
SP:SAMPLEPREP_SUMMARY internal standards (17 amino acids and reduced glutathione, Cambridge Isotope
SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). 10uL Embryonic CSF (eCSF) was
SP:SAMPLEPREP_SUMMARY extracted per condition using the previously described buffer quantity, and the
SP:SAMPLEPREP_SUMMARY flash frozen liver chunks were extracted in 300uL of the previously described
SP:SAMPLEPREP_SUMMARY buffer. After centrifugation for 10min. at maximum speed on a benchtop
SP:SAMPLEPREP_SUMMARY centrifuge (Eppendorf) the cleared supernatant from CSF and eCSF was dried using
SP:SAMPLEPREP_SUMMARY a nitrogen dryer. Samples were reconstituted in LCMS water by brief sonication.
SP:SAMPLEPREP_SUMMARY Extracted metabolites were spun again and cleared supernatant was transferred in
SP:SAMPLEPREP_SUMMARY LC-MS microvials. Serum followed the same protocol, except that an additional
SP:SAMPLEPREP_SUMMARY 20-minute centrifugation was administered, and homogenization for 5 minutes.
SP:SAMPLEPREP_SUMMARY Final LCMS water reconstitution values for tissue type were 50uL (maternal and
SP:SAMPLEPREP_SUMMARY embryonic serum), 15uL (maternal CSF and eCSF),. A small amount of each sample
SP:SAMPLEPREP_SUMMARY was pooled and serially diluted 3 and 10-fold to be used as quality controls
SP:SAMPLEPREP_SUMMARY throughout the batch run. Two microliters (equivalent to 0.2 ul of CSF) of
SP:SAMPLEPREP_SUMMARY reconstituted sample were injected into a ZIC-pHILIC 150 × 2.1 mm
SP:SAMPLEPREP_SUMMARY (5 µm particle size) column (EMD Millipore) operated on a Dionex UltiMate
SP:SAMPLEPREP_SUMMARY 3000 UPLC system (Thermo Fisher Scientific). Chromatographic separation was
SP:SAMPLEPREP_SUMMARY achieved using the following conditions: buffer A was acetonitrile; buffer B was
SP:SAMPLEPREP_SUMMARY 20 mM ammonium carbonate, 0.1% ammonium hydroxide. Gradient conditions were:
SP:SAMPLEPREP_SUMMARY linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28
SP:SAMPLEPREP_SUMMARY min: hold at 20% B. The column oven and autosampler tray were held at 25 °C
SP:SAMPLEPREP_SUMMARY and 4 °C, respectively. The MS data acquisition was on a QExactive benchtop
SP:SAMPLEPREP_SUMMARY orbitrap mass spectrometer equipped with an Ion Max source and a HESI II probe
SP:SAMPLEPREP_SUMMARY and was performed in a range of m/z= 70–1000, with the resolution set at
SP:SAMPLEPREP_SUMMARY 70,000, the AGC target at 1x106, and the maximum injection time (Max IT) at 20
SP:SAMPLEPREP_SUMMARY msec. For tSIM scans, the resolution was set at 70,000, the AGC target was
SP:SAMPLEPREP_SUMMARY 1x105, and the max IT was 100 msec. Relative quantitation of polar metabolites
SP:SAMPLEPREP_SUMMARY was performed with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass
SP:SAMPLEPREP_SUMMARY tolerance and referencing an in-house library of chemical standards. Pooled
SP:SAMPLEPREP_SUMMARY samples and fractional dilutions were prepared as quality controls and only
SP:SAMPLEPREP_SUMMARY those metabolites were taken for further analysis, for which the correlation
SP:SAMPLEPREP_SUMMARY between the dilution factor and the peak area was >0.95 (high confidence
SP:SAMPLEPREP_SUMMARY metabolites).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um)
CH:SOLVENT_A 100% acetonitrile
CH:SOLVENT_B 100% water; 20mM ammonium carbonate, 0.1% ammonium hydroxide
CH:FLOW_GRADIENT 0-20 min: linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B;
CH:FLOW_GRADIENT 20.5–28 min: hold at 20% B.
CH:FLOW_RATE 0.150mL/minute
CH:COLUMN_TEMPERATURE 25
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS HESI, See uploaded BCH_Kanarek_Lab_protocol.pdf for metabolite metadata "Tags"
MS:MS_COMMENTS key and explanation
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS a.u.
MS_METABOLITE_DATA_START
Samples 1 2 3 4 5 6 7 8 9 10 11
Factors Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs
(.+/-.)-1-Amino-2-propanol 1187313.854 483148.3712 506996.3663 391402192.7 207699365.7 428897982.2 323543619 308043927 405908844.5 333943260.5 202565210.8
(+)-Gibberellic acid 235545.9247 215151.9678 188852.9928 1388730.263 7531113.592 24477448.61 857003.5907 13253829.37 1073917.41 6530549.131 1119222.712
(_)-Riboflavin 399557.2954 256378.1284 192640.3824 3053388.584 3285507.538 4473489.633 4029301.674 2418940.147 2818406.95 3376265.691 4761206.67
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" 5609941.044 4719705.561 4208013.128 48221808.49 44311240.15 8824959.05 59222600.94 21949135.92 49351451.54 34238477.92 56531860.43
"(2R,6Z)-2-Hydroxy-6-(hydroxymethylene)-2,5-dimethyl-4-cyclohexene-1,3-dione" 847229.1677 668118.3129 3093727.254 17311484.47 1778160.691 5383486.245 12463950.68 11733480.61 1549078.531 20613894.07 16111161.33
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate 198122.3679 89676.63792 89988.53118 1203852.48 1957873.086 1791764.858 4551078.588 1904898.381 7252919.261 2456814.175 6463693.038
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (1)" 49016746.04 47499657.04 47538062.26 562981604.3 455129913.9 109698172.6 556853921.1 196062541.6 486944605.2 363859305 458475215.1
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2)" 11311667.43 7561849.437 8338210.763 201961520.2 177320734.6 37665793.54 184857232.4 84316876.1 194140111.4 115706849.7 182247776.9
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (3)" 30471219.9 18179384.37 29946042.68 190497370 136175642.4 57193268.23 179548384.8 106559646.9 165570551.4 173736812 153682854.9
(2S)-2-Amino-8-hydroxyoctanoic acid 377977.2398 323819.5375 318458.7037 12047592.18 18265046.62 8811731.972 12739393.37 13060066.17 13672383.32 14008768.68 15929451.79
(5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (1) 4648218.411 6391722.17 7222922.978 116726943.1 147488987.5 54900058.05 131683859.1 131020671.9 179439946.9 118923640.3 179624920.6
(5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (2) 6788444.315 4591871.014 2226889.956 42816677.44 78995655.96 21585746.93 110293391.8 20745254.41 115505956.6 94007625.3 130601440
"(6R)-3,5-Dideoxy-5-(glycoloylamino)-6-[(2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-ulopyranosonic acid" 14073972.19 9980125.159 9238977.909 40338776.55 40291913.47 25014565.92 40544171.57 38240261.02 37676758.7 34779253.49 34826839.28
(S)-ACPA 4574633.967 15930911.6 3680626.447 44943779.55 33972027.8 6760392.048 67079249.39 22460221.66 72179305.23 56942507.06 23580615.49
(S)-ACPA (tail) (RT = 2.367) (1) 23247337.53 19476125.76 15061676.65 463283638.2 316513267.6 64719338.24 567221152.8 116692567 502733901.7 201996627.1 525082935
(S)-ACPA (tail) (RT = 2.367) (2) 32429858 37885794.7 36948556.83 213620736.9 190519420.7 67453297 218207871.6 95344532.03 218869158.9 175868741.1 228968225.3
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (1)" 73407672.01 68458401.02 27832352.51 293907553.7 262459541.7 155746571.8 284792177.1 227217513.2 269062396 268061678.1 282332845.5
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (2)" 27462715.62 24721946.31 12739203.73 102441441.3 96369262.83 40628962.3 101644544.9 180813334.3 168511044.5 91743778.02 185114948.7
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (3)" 18547623.23 14309987.54 16936666.24 60362921.18 58033881.73 29473514.75 73664929.64 43796689.23 68786934.7 58687076.61 81607138.13
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (1)" 44668485.94 39510789.21 37167160.36 252718858.7 225289188.3 213246822.8 249433441 237445620.5 235800849.3 241627462.1 265157041.3
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (2)" 16645382.99 15840270.39 15020987.04 134439676.3 127032189.5 30114879.28 130959813.3 94256969.48 143943529.9 138906450.7 168093666.4
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (3)" 4999997.003 2175187.492 2904047.438 48580132.05 47425773.15 39442248.99 45603997.36 40909800.96 43190381.59 44583709.81 43186242.43
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (4)" 3301080.734 2375181.766 5643953.113 29020461.48 23985870.08 22505027.85 23665153.72 22085638.51 20879016.36 24438605.06 21520806.92
1-(beta-D-ribofuranosyl)thymine (1) 17927263.66 19000558.58 18434156.5 67060145.48 63217487.6 39096091.74 58498450.35 41862225 58972392.32 54862082.41 61800575.22
1-(beta-D-ribofuranosyl)thymine (2) 32175643.45 18398861.52 15957184.45 105543874.9 99927303.7 41592838.68 107804725.6 95144089.83 104005306.7 103705179 163553334.5
"1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (1)" 24825563.33 19568175.65 21034877.76 95766794.23 86514983.08 49065709.26 83536566.82 80772044.94 96931754.69 78774759.21 85786860.7
"1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (2)" 3579345.376 998484.273 1257871.79 34533822.31 33639390.93 12655987.02 40508909.51 18759838.07 47008543.38 22498986.01 53917316.57
1-(sn-glycero-3-phospho)-1D-myo-inositol 219335.2946 140401.331 184966.4197 10720094.27 10747937.14 6387653.043 7764191.861 9610323.689 9572188.565 9219194.379 8378550.385
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine 360598.8334 298719.8934 279179.8381 2891983.768 5835018.416 6351544.42 8599494.594 8670612.087 8686157.736 8845410.873 7689412.863
1-METHYL-L-HISTIDINE 5899816.198 979712.2479 4771889.103 525339149.9 635923403.9 526071230.3 831446163.9 508429185.9 548994611.7 555681031 702738377.6
1-METHYLADENOSINE 3595278.03 1069355.502 2714462.572 120016011.2 125212639.3 115528893 98594973.37 113765983.9 127317101.4 151985376.4 109457224.2
1-Methylguanine 543197.9143 490738.2574 467408.1234 122045696.2 90879768.33 124561876.5 105853453.5 132919114 108852337.3 127042045.8 113981657.4
1-Nitrosopiperidine 9339549.309 2490736.038 2829810.165 14677942.45 22308782.73 7652806.665 13997178.69 21329317.35 19973215.83 9469647.289 8770104.321
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 202854.5528 93817.5161 92137.92183 1828910.88 3471212.324 3603434.68 6502886.424 6299447.392 15109780.92 6099401.25 8557339.405
"1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione" 4622969.718 4393966.403 7896681.825 162910884.7 144788752.2 27361633.05 156239204.4 54745046.43 151493091.2 107490823.3 153768281.2
1-Piperideine 702105.1233 165564.5605 477647.5977 7753324.495 7365522.869 6400014.272 9335211.307 4874828.779 5946523.74 5844207.843 6471269.822
1-Vinylimidazole 58210282.77 51239077.15 50498438.02 488752065.4 466105000.2 138066140.2 479481748.7 490926337 471933681.6 487435172.6 490633252.7
"1,2-Dinitrobenzene" 4185767.199 3112835.001 2802756.928 11722171.3 10655234.27 9144243.707 12387913.32 12332557.13 9247634.94 10345419.75 11866277.52
2-Acetamido-2-deoxy-D-gluconolactone 21588877.27 21780092.48 19008186.6 642230104 670305148.2 138300197.9 583664863.6 303703478.3 600003657 744610462.3 655341243.8
2-Acetamido-2-deoxy-D-gluconolactone (tail) (1) 18160948.76 16213399.18 15562305.65 142208271.4 121668000.2 34155621.98 101794706.6 12335572.87 113837244.9 98530219.06 95558994.1
2-Acetamido-2-deoxy-D-gluconolactone (tail) (2) 23947521.75 20651320.31 18096181.62 97552604.18 91898099.92 57381164.74 101865295.8 66270507.08 96680045.39 102180509.7 118090651.3
"2-Acetamido-2,6-dideoxy-alpha-D-galactopyranose" 4549738.449 3793765.648 5756377.054 19730774.35 24044907.33 29062975.38 25497511.85 22595913.03 21555313.75 22076466.44 22297325
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (1)" 47402969.79 41018802.7 30774310.49 367805435.3 421597695.8 122586410.9 367930465.1 327681093.2 362536731.4 539312537.9 426760402.3
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (2)" 56629496.74 33673870.84 34127229.22 208379375.8 198458658.9 106483227.9 206065527.2 151979748.2 190876297.9 200014329.6 195768663.6
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (3)" 8300290.561 6464207.575 5751802.942 39017534.76 21916944.76 5404169.768 33198749.88 7255400.515 36427228.59 13417446.52 27501731.33
2-Amino-4-methylpyrimidine 14076716.17 7121474.939 8026666.601 196093908 153436997.5 119895196.4 224017125.5 141740949.2 145189025.2 135109779.7 177387880.2
"2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinon" 7551190.785 6344780.524 6062743.878 40966723.58 37012983.16 12407264.87 46454099.78 14435716.47 34144581.24 27266989.54 37991339
2-Butyl-4-chloro-1-(2-nitrobenzyl)imidazole-5-acetic acid 2980710.253 1563631.284 1201425.803 6797736.682 6408168.559 5997620.024 6130310.57 6850228.437 5612813.302 5885260.332 3523324.448
2-formylphenylformamide 1223111.228 890881.1429 4647522.276 173818399.4 201459735.6 305713000.8 224662954.8 208556263.1 231952783.6 175005545.6 166751410.5
2-Hydroxycinnamic acid 17952990.56 15868551.73 11906724.97 189953661.9 167330253.5 120722165.8 220115273.3 117271637 130543508.6 119172001.3 139460814.1
2-Hydroxymethylclavam 8390753.255 5626236.217 3625223.409 34657278.28 39943126.17 9487531.087 30672573.18 45414009.46 37627127 58959919.35 44464469.18
2-Keto-glutaramic acid 316376.4796 123615.5981 129870.3585 6636120.515 4610317.741 286641.463 7266390.269 1347877.671 8322562.484 2988347.295 7378282.246
"2,3,4,9-Tetrahydro-1H-_-carboline-3-carboxylic acid" 4776972.377 2674763.364 1906843.407 31961556.88 32148391.18 43610704.48 23925578.11 32409488.78 27002857.11 26362211.98 24273381.42
"2,3,6-Pyridinetriol (1)" 5076504.781 1797636.06 2545534.279 83695910.22 70682693.14 7076540.103 101865412.3 17444735.42 89291126.56 33724232.65 85973896.13
"2,3,6-Pyridinetriol (2)" 7076572.116 4906998.337 5735050.345 20829220.66 20962864.07 10307041.24 21142567.41 16001929.12 20939219.93 17364040.39 17297168.53
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 6.642)" 871814.9337 603587.8732 332309.6259 98741354.79 77640430.9 8183845.517 99005398.96 28288585.41 88530474.72 70590680.86 88636149.35
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" 1392856.863 342360.8485 502367.2094 161683403.9 129724475.1 119823372.7 138893133.5 109378832.9 121868972.4 116962283.6 111973379.6
"2,4-Diamino-6-nitrotoluene (1)" 6076598.44 1602832.828 5778516.481 44162172.83 50276710 19103369.99 65655529.81 49901773.54 43657074.93 61612550.16 68036517.52
"2,4-Diamino-6-nitrotoluene (2)" 5303939.917 2704730.868 4927234.11 41869018.62 29752651.29 78503536.47 51933335.17 42806011.95 35235625.82 37729285.68 40290781.27
"2,4-Dinitrotoluene" 1456268.353 5025705.338 1853726.595 97629690.01 63295343.48 13550564.41 106396477.7 21497513.42 93279768.01 35134079.89 91819752.27
"2,6-Diamino-4-methyleneheptanedioic acid (1)" 182202773.4 176390139.3 164679556.8 4307520751 4016108430 842763308.2 3908466012 2151063255 4209649803 3772320554 4238114842
"2,6-Diamino-4-methyleneheptanedioic acid (2)" 10524281.11 3259116.897 5396287.386 99880932.15 89051187.84 107416774.5 125319396.8 115835236.7 97309885.65 119913291 143283655.8
"2,6-Diamino-4-methyleneheptanedioic acid (tail)" 7881935.445 4748920.836 3554180.495 66921241.39 108880777.6 45292822.39 123916533.8 121161190.7 105653025 147972796.9 151628125.6
2'-Deoxycytidine 1336366.193 710243.3645 1176951.882 122086790.6 99754548.25 25420922.16 171003221.2 87658118.48 126273786 112956174.6 166848171.1
2'-deoxymugineic acid 2400842.613 2571359.207 4500663.583 24386075.18 22804268.85 5205743.216 27733991.55 14724823.06 25371134.32 24746910.65 28886433.54
2'-Hydroxygenistein 807463.4117 820756.1254 861013.6634 11526298.17 11003172.74 22185048.08 3238045.91 23900457.67 17383052.52 38235457.65 29813621.11
2911 2943776.789 3949053.11 1315862.571 148096911.8 122500402.9 15024331.48 177964107 24042947.33 175702927.7 53834754.89 160595741.8
3-(1H-Imidazol-1-yl)-2-oxopropanoic acid 11493787.12 9821600.099 11305038.2 110365232.9 99056149.8 16651863.56 117688349.5 44942600.84 111391293 86647436.03 116070232.7
"3-amino-4,7-dihydroxycoumarin" 495011.9479 119482.1894 184607.0973 2057593.925 2185068.872 1629483.102 2831290.296 2438312.391 1961553.491 1868082.553 2081224.624
3-beta-D-glucopyranuronosyloxy-5-methylisoxazole 36723551.07 26170492.45 24791204.23 94074358.96 86394852.14 59451856.49 93043545.76 82926149.63 85263368.24 80005350.26 81295264.42
3-Buten-1-amine 6575912.425 11422167.09 14202037.65 295495595.6 244692008.8 224824136 317627167.5 222997113.6 267166115.4 234178499.4 259656827.5
3-Hydroxylidocaine 511103.9065 403052.5538 1402922.552 28190604.31 27435863.65 4495730.252 32611146.96 28212618.26 31091853.62 35139167.53 32707683.92
3-METHYL-L-HISTIDINE 5701105.829 2573533.65 3993859.189 206516932.6 336653314.3 180637107.7 325887440.3 201030134.7 211048158 198652820.1 243107228.1
3-methylthymine 8156792.416 57664646.82 48869003.86 469894875.7 388399665.5 144744585.5 436649989.4 343331499.3 440496615.7 361626735.2 411278019.1
3-Thiomorpholinecarboxylic acid (1) 189263.7936 151447.1969 164152.8962 69307833.5 50540875.23 10673995.64 78047494.24 26442967.4 79187640.41 65772897.84 81467202.26
3-Thiomorpholinecarboxylic acid (2) 299812.2586 254958.6097 244063.6241 71215111.78 56466516.7 29050621.94 98179573.6 46318097.21 101325794.2 90847755.94 105730148.3
3-ureidopropionate 825992.745 894356.9168 605970.4856 105864487.2 104954702.4 125413624.5 102911727.9 122564865.3 122369012.8 134461913 94859828.32
"3'-Deoxy-3'-{(Z)-[(2E)-3-(4-{[6-O-(2,6-dideoxy-2-methyl-3,4-di-O-methyl-beta-L-gulopyranosyl)-beta-D-arabino-hexofuranosyl-5-ulose]oxy}-3-hydroxyphenyl)-1-hydroxy-2-methyl-2-propen-1-ylidene]amino}-N,N-dimethyladenosine" 105376.8782 105592.2217 126703.763 442867.6663 1408272.535 13255792.18 1865573.987 599324.4458 449099.72 1752417.966 1308958.792
3'-DEOXYTHYMIDINE (1) 33316505.01 16558608.26 19370511.77 87818345.45 89624913.6 55854797.23 103863441.3 68427069.53 96158280.02 78130928.86 99853276.96
3'-DEOXYTHYMIDINE (2) 12070217.31 13101341.93 12690316.01 116847723.1 114761439.3 25830483 116803201.6 81632268.82 131140041.6 122224223.4 151282577.7
4-(1-Methyl-2-pyrrolidinyl)-3-oxobutanoic acid 814941.0152 1145492.213 921616.6093 18977307.47 19523755.27 13434988.04 20041805.13 13604805.14 20493072.76 15417165.09 20401225.31
4-(Methylthio)-2-oxobutyric acid 531236.9864 437491.2475 454427.0145 468563307.4 349790890.1 190664023.3 427645798.7 349908771.6 431769277.6 370388903.4 402458801.9
4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (1) 45673067.45 41554981.14 41952539.9 766305952.1 1309565811 81601582.22 587484938.9 384599088.6 1627930142 1304854615 1939845781
4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (2) 57330449.74 42061444.11 41647938.78 612004341.6 564074005 118373159.6 670820934.5 303831468.2 716789398.6 551194784 829670175.8
4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (3) 4936446.675 3976484.456 6004896.091 147655431.5 111598342.6 13330832.24 165138339.2 42709201.32 173168784.5 99988172.68 184927837.7
4-Amino-4-deoxypentopyranose 41902696.21 36921170.88 34279919.95 219017416.4 167996013.1 46071505.08 235833475.1 68626455.53 228474718 112588719.4 205699849.4
4-Aminobenzoic acid 9389081.993 8406663.931 8722325.002 54167969.56 55059576.39 55947659.07 20373095.35 30530237.06 30407293.45 52798605.17 47822348.28
4-Hydroxy-3-nitrosobenzamide 3589305.575 12597580.02 2792525.45 32485883.98 24925305.61 8061707.178 27873367.39 8672535.711 24475954.1 18543993.97 24517596.18
4-Hydroxy-3-nitrosobenzamide (tail) 12080978.73 10028349.08 10238542.7 66600476.08 60842009.61 29312859.54 62878660.12 25801853.15 65246053.11 34206708.87 51004941.95
4-Hydroxybenzaldehyde 5652528.238 4780560.687 4602603.57 55251130.05 49094137.6 36323001.7 69799894.17 34985658.22 40980368.32 36118587.94 40561909.36
4-Hydroxyphenylacetylglycine 506215.924 477076.1139 121914.1121 10961275.03 11176368.83 7475891.11 14269275.23 5696802.39 9591081.403 11472840.69 10631200.87
4-IMIDAZOLEACETATE 14713656.67 16317407.94 17432966.58 55663616.63 56175914.49 18117989.18 78724020.22 60800622.12 74040978.88 34748175.81 59900746.72
4-Imidazolemethanol 16927471.9 11006714.32 12856861.65 111692906.9 107347704.4 26702914.48 107373762.6 124310410.8 110364301.2 119627235.2 111468485.5
4-Methyleneglutamine (1) 454110018.5 401385885.8 377012095 2844686339 2626562955 863309995.7 2891540305 1994390152 2880656282 2690345573 3069627428
4-Methyleneglutamine (2) 56864079.81 73814168.55 9340000.379 539683945 513274553.4 421566470.9 541550023.4 460811967.7 422544861.2 469258625 447123009.3
"5-(2'-formylethyl)-4,6-dihydroxypicolinic acid" 3288064.595 1959979.66 1671117.877 16414753.28 16065175.22 7149820.954 16832720.16 10508820.77 14468118.62 14933197.75 14656054.01
"5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" 236434735 165792476.7 155872962.1 613405475.5 615736324.7 407928640.9 628904050.7 599936158.9 583533661.6 536756965.5 550291896.9
5-Acetamidopentanoic acid 2714666.105 2631416.681 2391611.784 27366352.14 24001135.34 21118058.54 22642923.3 20576020.04 22526643.49 26072650.45 24329172.21
5-guanidino-3-methyl-2-oxopentanoic acid (1) 335005.5741 142456.8388 164269.7221 23454478.15 18864993.54 1103756.887 21112923.87 4923918.691 26234276.2 17794694.87 24648461.14
5-guanidino-3-methyl-2-oxopentanoic acid (2) 3587562.658 2762238.678 3160914.488 27382485.51 25831791.9 4454530.767 29066339.01 14987280.54 31671992.63 21108892.97 31708851.03
5-Hydantoinpropionic acid 10847099.81 8423929.317 7970181.864 74356971.63 68598974.89 21796501.11 78745966.99 43382266.63 74609696.84 63960883.55 76920196.32
5-Methylcytidine 521312.8279 465461.3387 688524.3952 80304915.52 65159743.12 50186369.27 80200106.42 63823237.83 73002837.38 62723125.74 73592315.92
5-METHYLCYTOSINE 7817708.109 2975197.343 7831636.944 51891338.82 44981447.85 47761680.45 38983421.32 50203750.61 40116546.07 49066325.66 40291945.91
5-methyldeoxycytidine 2051786.384 191650.6292 2309138.716 39089613.88 35862858.23 12093701.95 43274893.85 48547197.87 36598248.64 43048698.84 42920926.3
5-Nitro-o-toluidine 5750944.243 5609030.045 5445103.023 55039695.98 50689952.86 11866593.69 58370055.77 32997913.93 56471752.32 51444370.22 61761612.93
6-[8-Hydroxy-1-(hydroxymethyl)octahydro-2H-quinolizin-3-yl]-2-piperidinone 237814.8804 170369.8023 166841.8943 20037294.19 17865916.68 2975017.042 22345108.87 10167008.94 21848339.72 13826735.64 23786105.62
"6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" 563896.0797 461350.7274 406486.447 34001969.27 33120403.16 41583593.13 30860589.8 30146606.3 31615970.09 35003470.55 26428705.11
6-Methylnicotinamide 10021326.27 5196544.46 7264343.922 73292546.49 68363157.1 63223090.2 75062586.07 50467077.98 45919980.29 65534110.63 68676342.95
6-tuliposide A 3693526.851 1700485.594 3372730.439 30094013.52 27319873.7 8152322.374 31106139.71 16210153.02 30162605.62 27190107.03 30869186.25
7-Methylguanosine 17166956.19 10973599.55 5398527.901 97376751.29 83963955.23 86782845.24 81488613.66 98063032.64 85803428.01 102454038.3 92124385.46
8-Hydroxyalanylclavam (1) 10510649.64 7010716.443 15045220.77 75933905.81 93888338.77 33113852.94 110807591.9 66462189.81 96343512.15 94411911.19 110768014.1
8-Hydroxyalanylclavam (2) 18653099.78 14371693.83 13414620.71 57119885.14 50004555.6 26552713.77 53582143.49 34188969.64 59841160.26 53802838.1 45935084.18
"9-(2-Deoxypentofuranosyl)-1,9-dihydro-6H-purin-6-one" 470254.9545 285912.6375 493183.94 35492842.39 26723984.8 577764.4642 35921953.27 12655007.14 30837461.96 21208510.34 38822039.78
Aceglutamide (1) 107389713.1 92585810.43 87088915.31 1488903331 1395975798 279697504.9 1644556429 816232424.3 1563200254 1498830296 1666325795
Aceglutamide (2) 16297466.1 14329843.13 13510598.36 359901375 300706894.9 50417396.28 440649718.1 134508531.4 360938981.2 254809279.6 416101184
Aceglutamide (3) 8044813.813 6518941.1 4921982.947 80004799.43 80540003.05 38876516.08 79745783.98 65419765.11 83221884.92 82606664.69 83791887.69
Acetylarginine 302839.071 219800.3691 198783.9384 45831432.59 34577139.66 32646354.15 35275120.53 33596888.52 37713849.09 41165521.13 35352232.52
acetylaspartate 413279.861 1073782.977 819587.1093 14591781.28 12650574.24 9141569.828 14246436.52 11019636.86 10858419.16 12832851.36 12327890.79
acetylcarnitine 3221725.145 383750.0142 367416.5711 3449254328 2744661166 1990722042 3382381029 2253053861 2904340664 2216187254 2940434329
Acetylcarnitine 1505748.174 1022063.964 975903.9781 67546467.74 70039365.78 63278446.47 65244304.91 57761001.3 60922739.8 50136081.42 65908420.06
adrenaline (1) 1538866.242 380960.2989 334393.8394 77549473.44 70994602.37 76467739.59 91210673.33 56614003.27 61023227.23 58166309.3 69203642.6
adrenaline (2) 6720658.397 6532183.17 11155126.68 35741289.18 32745339.65 16310030.26 36733705.36 34009245.55 37810979.34 34622602.08 38443430.95
afegostat 8003010.267 6956871.099 7685685.294 160942834.3 148686037.2 141385699.3 186122357 132341152.2 135973060.3 135830127.2 171346440.1
ALA-GLU (1) 239268528 200003019.7 189094341.9 2354800490 2070109382 526307471.9 2503187401 1127350788 2254156010 2108663976 2398494134
ALA-GLU (2) 35849327.35 17888164.67 31701236.14 1320980574 448417475 165031938.9 1724943924 192818429 1209356105 640672229.9 1321202190
ALA-GLU (3) 4414828.172 3641471.377 3772124.193 35682827.93 40186565.17 16089604.73 30300416.58 36942271.21 36931607.31 50745981.07 44782574.54
Ala-Leu (1) 283899.3947 220542.8131 245104.7772 48349668.68 45808145.42 36679425.2 43876214.07 34896461.03 41742209.64 40230251.14 45986036.79
Ala-Leu (2) 289609.228 237528.9074 237744.3888 22904654.01 21782984.53 13528787.42 19344462.38 17788131.78 20242109.51 14962021.07 17851031.51
alanine 22498699.98 9152726.623 7982161.213 1152945422 1181308683 900122728.3 1260351835 1046890726 1145567821 1035816255 1181959188
Alanyl-L-glutamine 11262972 11068972.44 11453803.23 507470764.9 395583907.9 28287651.15 566098750.7 121811608.9 382424150.4 334077556.1 550522294.7
Alanylclavam 26183616.06 4346157.939 21332489.18 78918659.89 75162983.52 36583026.06 71986752.4 71138856.93 77394439.51 74740624.48 73167735.6
Allysine 3941117.862 2823712.75 3109471.951 42259896.88 29008659.88 18454957.51 42119041.38 22149623.57 40516636.11 27704438.33 37668775.11
alpha-ketoadipic acid 186440.0168 160293.2799 1016915.589 1489092.815 971507.3973 3935724.034 1082347.322 3099692.484 551095.1542 2969305.789 2133181.486
Alpha-Lipoic Acid_unc 535649.096 361384.611 352291.6486 42850342.03 30980303.33 57908005.35 19708126.14 109077095.7 35481775.39 54020639.57 50745333.14
amobarbital 789318.559 638382.359 587684.2746 47197867.3 41967340.85 9256965.074 35816818.19 39951735.06 26330989.73 27043471.71 31477126.15
AMP 155023.392 131148.2274 132861.8233 19122864.63 12975748.95 24968741.7 15165021.69 20392266.8 19593789.78 29618750.12 20028389.34
AMPA 80273717.39 75200933.52 66064238.83 2843495508 2508308523 468184671.7 3009157433 1108444420 2772440248 2006069990 2877906297
arginine 204430514.2 204426268.3 212806060 7927713765 5732015000 5461248550 7840560853 5733150133 7422602784 6149355397 8082357913
argininosuccinate 210705.2896 171220.4634 171638.2578 78889465.56 54255463.8 50477421.83 65687777.87 48255705.48 56845070.77 49961317.69 53124604.03
Argininosuccinic acid 199132.8116 168329.7603 171522.0485 2346441.343 1653793.183 1357197.474 2056922.614 1481376.572 1878116.671 1837812.541 1961146.438
Asarone 1248548.953 233087.2939 209782.6499 2616831.1 702311.6778 1660668.784 1949296.646 1676464.695 1390845.836 3288444.775 1460818.943
asparagine 1378305.323 578449.9962 469279.3296 149635625.3 95108170.76 72235905.59 159998569.4 64345547.22 83607072.47 65432061.39 86680423.52
Aspartame 158113.9049 117741.9524 125401.9904 54007390.65 54173667.95 43743564.75 58881442.28 31776539.57 44259122.19 34584275.76 38010413.99
betaine 240765816.8 243025853.4 248644138.7 26715687687 22223102576 16243561657 27756212548 17217609554 19530347393 17056512639 18366604920
Butabarbital 5459446.151 5438351.671 5294741.924 46945783.98 39917997.53 41108197.84 41549199.56 153290917.9 41526647.2 39156393.82 38002007.29
Butyrylcarnitine 2437806.054 1336096.088 1298587.875 444595877.3 373660136.3 244993053.2 469071113 303612303.2 374785106.4 320410081 417747972.7
BZ7175000 (1) 49649886.2 42154245.73 41094898.9 471024239.5 428392759.4 100573752.5 501261281.4 166411951.4 405752428.1 298600380.3 437351773.7
BZ7175000 (2) 10153617.22 15440677.51 20189777.44 88037242.39 68441722.81 42446405.28 79223619.71 72872203.62 87905902.52 99009306.64 72282366.47
C10 H10 N6 O4 6445338.343 4768671.688 3994067.702 15899041.16 14163121.78 10943624.91 16773852.78 14780794.44 15244037.23 14348101.98 15619052.96
C10 H11 N O7 4714411.192 3228092.514 3662949.603 17335480.17 16905892.65 7704207.811 7519483.046 12626698.48 12759828.78 13930518.59 7066079.451
C10 H11 N O8 12714460.64 8334803.231 8249130.958 32208405.12 30218931.91 21978323.69 31577709 27809044.84 29845755.42 28419557.3 28244796.04
C10 H11 N O9 7778547.3 5071607.967 4402541.11 22274851 18885386.92 14051602.87 22208719.48 18783677.64 19565117.53 19134351.02 19148052.46
C10 H11 N5 O6 2572484.353 1804120.06 1061053.437 13512099.42 7375556.791 4884817.726 7652269.559 6924883.93 7361598.149 7522109.054 6991781.041
C10 H12 O2 S2 328634.3412 460092.4443 398280.8802 36957201.42 30980303.33 33285902.51 19708126.14 109077095.7 35481775.39 54020639.57 23463818.79
C10 H13 N O6 113324309 42407203.42 47295994.17 150098544.5 136493450.4 137860216.8 142827917.3 148038802.6 139377736 143724246.2 141180956.9
C10 H13 N O7 26990904.76 19283148.34 9451430.996 69905606.61 68900396.13 45863754.26 70183205.51 66173153.8 65810338.46 60261733.22 63098288.83
C10 H13 N3 O7 608261.5791 412098.7874 400048.2332 50015450.72 41927471.33 4779448.806 49002125.24 9516623.363 49063505.21 57219667.39 46021490.26
C10 H13 N5 O2 S 159782.2868 126129.2184 126725.2036 17256356.51 14257946.15 3017316.068 14223163.76 7874117.656 19608653.6 16115664.22 15765207.86
C10 H14 N2 O7 7392886.172 5147299.919 3115219.801 33146321.39 28279539.15 13537407.28 34495621.45 14482839.53 32745756.75 41079766.96 34892871.88
C10 H14 O2 S2 6034799.985 4694265.754 4011614.891 16423589.66 14345632.19 11999861.19 15752848.78 14277251.11 14638352.37 14493759.63 15304936.33
C10 H15 N3 O6 492630.2858 551159.029 419263.0126 55445515.2 37666363.15 6154690.419 44631296.72 17508876.8 51986827.06 28251363.55 35301484.82
C10 H15 N3 O7 680570.3613 210000.4334 472803.3004 16220539.64 14097298.32 1663892.932 18002831.55 5508259.239 16964445.7 10310492.39 16740716.33
C10 H16 N2 O6 26334958.99 27432859.13 25489939.34 139861680.3 126906511.2 69216494.88 98673920.26 104536491 147166450.1 125489552.1 155944507.7
C10 H16 N4 O 54994946.85 1627404 2670727.073 30832173.24 33704483.45 324208.8108 27660520.66 20723605.28 34173653.78 1242339.913 732479.3746
C10 H17 N O9 46842565.8 33635257.61 30406259.31 86383913.4 145515439.9 97466285.69 144243190.6 130651953.8 140435798.6 119671060.7 125367124.6
C10 H17 N3 O4 (1) 4337428.26 2878038.273 2538003.801 106938560 81028747.87 32242740.69 145345143.1 93901117.5 69884614.18 109999934.7 213933717.8
C10 H17 N3 O4 (2) 471503.898 283363.8331 448816.7476 16374415.18 13912475.17 2014024.33 18428653.74 9607230.904 19958423.57 15928117.51 19395266.87
C10 H17 N3 O4 (3) 1143440.26 423412.2374 408007.7843 20794406.92 14949824.72 14107933.42 19559675.06 13156677.99 17248514.71 12229007.76 18053466.69
C10 H17 N3 O7 1764469.842 350115.1165 294376.8464 42536583.71 39377439.67 46404922.04 47974168.93 45517191.66 34818161.16 35273069.71 35669144.09
C10 H19 N O10 10303311.16 7210792.685 5926411.192 31498363.98 33650083.65 24175524.14 36136831.95 29464243.11 32602791.77 27760196.44 28709765.12
C10 H19 N3 O4 378692.2521 332034.1548 316318.3904 64329579.89 55454708.89 795356.7385 80014466.01 10057647.31 73247031.28 38422610.72 85232433.51
C10 H19 N3 O5 145136.7698 115027.8013 129218.0829 11600162.41 6867612.772 5945478.233 7311931.29 5949312.479 8778115.551 7440384.631 7085842.455
C10 H20 N9 O2 P S 157767.6114 140575.5952 131093.7617 15989531.16 17039027.58 17265922.82 19430448.95 11115384.36 13784058.53 13329646.85 15597960.96
C10 H21 N10 O P S2 269735.4588 137725.932 232215.1863 1156337.603 1349715.601 900927.1941 1004138.183 2540474.076 899306.3117 1290528.548 1713062.978
C10 H21 P3 6720804.045 5466739.732 5305877.179 24387877.31 29255553.7 8646145.472 27368790.17 14213147.72 25557513.29 8379590.288 26382181.12
C10 H23 N4 O2 P S3 487210.861 476361.6196 383272.4482 2772442.441 2863973.887 897145.4559 2584274.382 2132759.336 2688670.312 2596519.028 2675572.206
C10 H24 N5 O14 P 5393713.513 3151622.847 3478155.241 14031250.86 13351039.98 9121752.654 13159680.37 11381668.27 13487094.27 13458424.8 13420108.43
C10 H24 N9 P 1244315.261 1675978.08 1963880.837 5390564.2 5584399.084 2395811.888 5740490.046 4515801.27 6250801.725 5640653.532 6525041.988
C10 H25 N6 O13 P 1017116.697 425890.4916 258608.6064 6033803.333 5768201.393 4909154.888 3875691.731 5705720.361 5841017.43 6163045.18 6021536.082
C10 H27 N4 O15 P S 2817325.575 2405018.073 2200813.497 9725651.797 9054505.327 6971427.955 7700119.084 8399158.941 8262242.193 6924966.953 7746304.925
C10 H8 N3 O3 P 279218.3243 247515.7343 244094.7272 3032060.804 3362437.594 3731532.432 12700395.8 1554669.098 1974994.42 3450011.113 2081559.383
C11 H10 N10 S2 1556899.578 1134442.937 868133.4389 15802049.36 23959529.63 7013254.283 16566152.38 6483742.041 11398232.97 11815646.79 13216913.53
C11 H11 N7 O 3860033.242 3311215.823 3429225.804 34055803.9 39918266.99 26299203.98 38403357.71 30147126.61 52710156.44 32314094.2 42450440.05
C11 H12 N6 O2 35268629.59 20813272.55 30012304.47 154157024.3 128662563.4 68064856.58 136859792.2 124295462.7 140255460.7 143097109 153838663.2
C11 H13 N O8 5024786.128 3570425.31 3592569.703 12153686.82 16911126.78 9890341.645 16114639.02 10040376.14 16069844.25 12439232.04 15834182.11
C11 H14 N2 O8 3685998.353 2516590.993 2207607.988 12537424.67 12448699.27 8305487.018 15189999.5 10311867.16 12374212.32 9670852.206 13701474.01
C11 H14 O11 5159727.646 3511338.778 3270716.244 14076598.34 17178091.99 8935526.746 17802545.22 14658060.79 16971366.24 17164069.19 19476758.15
C11 H16 N2 O3 S2 3891133.909 2115323.604 2533346.617 13929409.85 13759386.91 8761735.22 14138050.93 11345322.68 12710716.41 11934521.42 12929909.11
C11 H16 N2 O6 14791331.32 13357423.3 15786094.95 58686215.64 49889298.8 36625313 53372995.42 37101973.19 53732664.42 52692159.63 57011045.72
C11 H16 N2 O6 (1) 10450890.39 7696011.346 7479081.502 32712116.96 36925124.66 22485408.03 25879187.92 26215041.93 28458873.9 42089716.03 31642647.07
C11 H16 N2 O6 (2) 3169306.292 1904159.845 2062542.093 34760834.11 22333755.69 8421006.98 24035216.87 14821458.93 38644765.83 24413625.43 30239931.99
C11 H17 N3 O5 17834940.18 15111003.57 14877785.42 102535871.2 94698969.17 54597465.53 98670315.72 100020145.1 101533986.7 106678012.5 113110382.7
C11 H17 N7 O P2 S 6075876.495 4990933.122 3913114.242 17682009.71 17778255.64 13049310.16 17954268.23 15782410.42 17016789 16408734.71 17869781.05
C11 H18 N2 O3 S2 (1) 2504791.539 2057007.715 3205854.394 13385711.52 4910224.694 3918796.513 21874773.58 2659121.495 18600974.72 4686245.495 17788674.16
C11 H18 N2 O3 S2 (2) 465662.2451 128720.8691 192827.6449 8241098.033 6832225.798 385367.5908 11638949.94 1338676.016 8597494.87 6038636.998 11046267.18
C11 H18 O3 S2 15425078.46 12633355.8 11750635.28 43042517.71 39525272.78 33263917.35 41337609.86 38903055.29 45185273.46 40617039.06 38497458.69
C11 H19 N3 O S2 3169231.856 2255393.797 1443216.646 34945208.56 31270046.76 7250423.064 39529046.43 15584410.55 34226961.3 26585583.98 36001593.78
C11 H19 N3 O4 913767.1068 834651.6349 764668.0168 37125032.06 27658671.65 2338010.601 41593419.42 6014005.901 39336571.43 22882706.54 43127717.56
C11 H19 N3 O5 532603.9068 974454.7272 424355.3455 72859270.53 61720676.26 2483997.487 78280139.24 37095054.8 91661129.91 59898879.04 91591341.27
C11 H20 N2 O3 S2 1851978.764 1846048.339 1945713.806 33506264.65 35986062.02 7529350.532 28042926.33 23586871.08 33358296.58 48045146.61 32874037.84
C11 H21 N O11 50844132.33 33541923.3 33581070.31 164300584.2 154102635.4 99786827.88 163500058.9 152852013.3 144604393.2 140539152.5 130173757.5
C11 H21 O P3 2233216.608 864198.2799 908083.2757 7434273.954 5944319.18 5038499.487 6406322.467 5968828.993 5919601.287 6463436.385 5711187.465
C11 H21 O13 P 22476318.4 13870128.35 13521741.96 58903077.98 54735166.24 37341091.66 56340156.21 51951726.86 51434041.32 47967019.44 47714655.88
C11 H22 O5 267271.5704 767365.0941 476932.5666 12582502.59 11020028.46 2685900.645 11899329.36 6631175.653 12158311.13 1782279.215 11826329.39
C11 H23 N O3 S2 19830852.48 4625150.438 7794741.131 42868263.63 35452520.23 25974196.16 38262209 30041597.98 39860663.58 39183901.45 42736959.98
C11 H23 N5 O3 250638.662 253681.3178 202142.8098 32643007.98 29320059.66 1774409.496 27322771.41 20549948.74 25681387.46 45266831.72 37105557.63
C11 H23 O2 P S 4469055.674 3450844.79 2721124.325 50523865.68 40651027.7 11874809.55 33663972.42 7721981.509 87129118.54 31456229.67 95030264.58
C11 H23 O8 P 6880551.277 7290589.918 9207725.854 36776357.21 33332949.55 16259598.44 38166101.55 20807106.22 34416477.3 30004095.75 35976113.92
C11 H25 Cl N3 O7 P 608802.3605 429325.3316 688434.6824 7905856.997 7996208.514 743372.2663 7127796.451 2503244.353 7972785.531 9271806.002 9606357.946
C11 H26 N O7 P 487476.1574 754895.8061 664871.0421 62887824.3 39525082.55 3579124.45 73755685.07 15949179.54 51901834.05 33846186.04 67511352.29
C11 H26 N5 O7 P S2 6967218.599 5621386.743 5173542.434 20602690.98 19051967.95 14139260.07 19220332.79 19586859.49 18434166.65 17788187.78 18582554.18
C11 H28 N5 O12 P 304556.7407 1079884.115 407681.1113 15584076.44 16075898.4 12656161.48 14308859.61 12779098.16 10602289.48 12342381.09 16827684.07
C11 H28 N9 O P3 S 8590428.924 2133072.819 2257761.058 17224711.99 17411865.3 12539724.51 6239246.672 17007862.55 8257215.638 16770524.86 15749992.01
C11 H28 N9 O4 P S2 1455750.186 575775.972 409243.5778 3889684.649 6017817.183 989069.8723 3300211.98 2696753.495 3368392.676 5982462.864 2276256.511
C11 H30 N5 O12 P 574154.6053 1772830.273 1776520.058 5711393.437 4666564.59 10866272.99 6396843.642 8047345.119 5632188.781 8406164.075 6257921.971
C11 H32 N9 O P3 S 1492624.979 997895.2254 341041.7682 6049759.973 6918357.566 4320725.386 4540016.124 8083968.488 4932810.036 6197728.449 5069326.379
C11 H33 N10 O2 P S2 130767.0656 111272.3778 107530.1893 2939168.284 3152119.181 2524871.069 3927657.053 2600143.547 3754662.69 2536997.213 2822814.798
C11 H8 N3 O3 P 217851.4375 181051.0867 179389.0565 7907391.234 7298855.662 5957450.08 7425934.919 6621152.62 8181228.17 7580321.423 8944297.048
C12 H10 N4 O6 315457.8312 118592.0304 191285.3012 16477532.65 14303668.82 8375518.488 11510239.95 14741874.08 13867086.39 12077437.79 11601687.19
C12 H10 N6 O4 6136926.712 2978265.245 3508129.876 18150305.95 12415305.31 21375387.56 13982396.94 23473964.58 15380267.7 24024925.82 25571664.06
C12 H13 N O11 2454148.138 1559112.244 1218824.283 7332534.018 6885228.815 4740661.488 7172204.231 5885137.258 6529078.729 6489422.23 5593156.269
C12 H14 N3 P S 3951134.326 3193649.298 2764615.141 11545896.14 12182277.84 8968896.027 11117211.83 12072986.17 11148552.59 11448865.94 11241327.2
C12 H16 N4 O4 940821.421 774328.0448 766120.7614 20667670.63 21521059.38 3329424.88 21326847.48 17949493.05 23075065.59 21420316.75 27446548.66
C12 H17 N O12 7482942.91 5191614.621 4412073.231 19361673.32 18674643.41 12818747.15 20406783.65 17541237.85 19002238.19 17272074.15 17506999.67
C12 H17 N O13 1591863.443 1011286.497 1178243.581 5125009.665 6564240.92 4551778.09 6828014.236 6494121.289 5609618.354 5312911.174 6504838.576
C12 H18 N2 O2 S2 1238260.576 918385.7103 1656579.254 6488515.047 6652445.93 3930554.696 7718609.349 6195716.403 10669173.08 6276543.344 10495685.59
C12 H19 N3 O7 440352.295 444742.0481 478178.402 10076963.07 5651261.043 6768423.626 5610844.27 8698459.522 9945561.078 11000087.34 8026395.219
C12 H21 O3 P3 5414325.399 3612856.101 3251928.894 17728820.16 15609704.53 14077109.03 16025219.92 18704032.18 19135060.27 18041436.34 18837571.8
C12 H22 N8 O2 S 160247.4031 112999.0784 122188.3917 46918781.96 77115020.08 67641866.88 73267329.86 68208810.22 76849120.5 33720879.11 82805857.37
C12 H23 N O5 763885.946 393094.74 362879.8601 34736471.03 30673917.8 21341106.02 38370569.19 25094618.55 29275896.49 20823726.23 25121947.93
C12 H23 N2 O2 P S3 354109.5056 299333.7347 305010.4466 21823159.25 24031602.4 21012898.93 17083994.99 24059336.94 21823214.01 16553102.33 14877977.29
C12 H23 N3 O5 154279.9661 128490.6513 141863.1573 14784222.9 14033571.94 9442516.636 16530231.74 8426627.716 10469218.46 9158140.257 8781515
C12 H23 N5 O2 137022.2146 117293.4586 119852.9604 1981811.944 1811729.675 294523.0641 1044980.787 7375310.276 1231776.742 4085202.079 946564.4755
C12 H24 N3 O9 P 2724724.067 2727716.23 2193677.763 12709278.57 13631870.72 10660279.54 13655726 13269892.23 13049473.67 13047279.51 13541651.95
C12 H24 N9 O4 P S2 8352369.759 6283573.352 5891186.972 21970462.52 20942165.19 14982486.69 20187444.37 21521384.38 19215010.16 19985298.5 19843281.56
C12 H25 N O7 S2 19075072.66 12381579.31 13600995.98 46433857 47832911.79 31613992.98 45472034.24 44670620.79 44488837.98 42749877.06 42304350.14
C12 H26 N3 O9 P 15060910.69 12974978.85 4839427.346 42839084.22 47946386.52 35070745.22 49953682.52 48005741.75 53108112.32 47086246.92 53394435.92
C12 H28 N8 O4 149269.0941 126625.6814 143688.9025 24823033.28 7436561.664 4682664.201 19335442.9 2874507.75 16872280.09 5893231.502 20081468.79
C12 H29 N5 O4 P2 339732.4987 322363.496 283336.5353 13127781.05 17028000.33 4135146.043 16884514.83 6115486.744 11783550.67 10899436 14609741.63
C12 H30 N9 P3 S 167269.3261 131052.1242 495769.8872 8346355.084 6449803.627 5271713.997 6844634.788 5632799.876 4894017.316 6817850.84 6007068.232
C12 H31 N3 O8 P2 313979.5606 281113.8794 269821.2244 7002599.033 9966616.846 10933660.97 10444563.24 5518699.206 5895382.604 5421184.377 6619793.608
C12 H36 N10 O7 P2 S 138153.7754 118778.8017 110767.1635 5721929.533 6141276.55 3087516.619 7360815.907 3323285.524 3153921.761 2727809.592 3649109.688
C12 H8 N6 O2 412168.539 902849.0169 323993.9441 14888133.95 12092330.33 1252667.503 13516632.27 2626788.107 15617731.45 6180233.096 15590993.41
C12 H8 N6 O3 6632939.211 4890062.154 4348511.271 19560874.19 18603854.87 12382424.95 21559172.46 17216065.42 19527672.82 16406861.66 19226292.71
C13 H11 N O11 3157139.253 2088684.943 2051696.548 7933223.185 7574852.53 5237236.662 7534014.609 7876730.256 7422831.964 7045781.776 6451108.298
C13 H12 N4 O7 42048044.84 35306679.15 31394544.5 114777750.7 111001159.8 55686448.89 122337043.9 101439934.6 118179610 122665079.5 140703067.1
C13 H12 O10 9823028.244 3791936.045 3379913.666 14001092.08 13948768.88 11168341.61 10455678.63 14741874.08 13744267.17 12391756.93 10495544.32
C13 H16 N2 O2 S2 2481437.112 1582230.148 590753.2494 16602937.81 19167241.66 4500901.434 5462644.719 17197719.4 14230037.97 12844111.5 18257747.89
C13 H16 N2 P2 3509019.873 2812516.836 1727649.372 15479295.27 8775293.764 6954231.175 9646760.399 8285254.454 9795416.482 9420662.144 9360197.754
C13 H16 N8 S2 150185.9728 119428.1131 120834.5554 51632921.01 36683881.57 25140332.53 36178218.1 26372222.16 40515777.17 26766108.66 37733711.97
C13 H18 N9 P3 4852761.532 3342883.55 2785612.167 12970772.25 11987470.74 11228070.16 9421411.14 13434825.76 11382490.23 12906086.62 12186340.41
C13 H19 N3 O8 1497936.072 504996.9614 496838.0958 17172142.62 8106999.555 12346374.26 14889871.25 14555394.13 15383097.13 15551070.46 13744835.82
C13 H21 N3 O8 146412.5913 121938.3805 117178.5699 4156415.657 4155777.669 2108782.649 5075688.809 2888377.241 4171188.027 1311201.428 2909779.454
C13 H21 O P3 2994409.148 2208211.769 2129439.761 8696893.674 20894877.76 3877734.094 15947727.07 11678927.34 23836022.54 18888272.19 15660020.15
C13 H22 N P S 334212.7037 283454.4899 511173.5915 36086469.59 23457946.1 3488215.912 40893226.77 10589311.23 31379751.72 17050760.29 37153821.01
C13 H23 N O10 3335002.624 3371948.013 4226591.988 20347903.09 23952080.12 14867520.26 12383982.8 23363345.93 17219555.57 23086295.33 22133942.01
C13 H23 O P3 4652305.079 7213602.586 4764440.627 28294636.58 27615241.72 9554455.229 26029725.84 14037979.14 15661511.05 26696678.24 18755381.58
C13 H24 N O2 P3 232635.0217 176458.7141 193998.7609 7181208.569 5926356.366 413080.4511 6658757.969 914562.9137 7071948.786 3811887.064 8856637.234
C13 H24 N2 O2 S2 7502994.521 3689488.543 3752970.794 19493768.92 21069847.89 12591078.79 20667654.52 16906352.67 28308271.8 16767814.79 36359336.67
C13 H25 N O2 S4 7329898.025 5550202.56 4819749.138 28237581.63 24426973.13 15015778.89 28227402.51 14367838.75 25872906.61 24202950.83 25182721.79
C13 H26 N O2 P S 579072.5947 496101.3523 487888.3922 19174953.47 10381415.41 863709.503 29800057.22 2081797.998 22540006.11 11407075.11 30280925.06
C13 H27 Br N8 P2 682731.025 669180.444 657252.4024 3487904.679 3178028.971 1747404.218 3075882.956 2424555.037 2712914.131 2178733.067 2106107.058
C13 H27 N O7 S2 6863373.673 5608202.847 5670038.55 24585514.89 22698018.93 11618217.15 14613680.62 14845280.65 21399330.59 21450484.02 20637526.07
C13 H28 O4 758713.885 709161.1305 188462.9498 5153763.069 3578619.834 1251572.378 2225844.144 3139520.003 2527531.216 2714230.034 1752076.845
C13 H32 N4 O3 P2 S2 429380.9883 368559.1257 324510.8569 5542742.067 5776133.061 1665659.928 5170637.657 2882021.434 4970282.682 7879313.822 5443537.229
C13 H36 N9 O2 P 258393.0739 220703.1217 401555.4212 1222742.464 538843.7039 977956.4413 875267.1722 205962.2885 995567.5839 680750.9898 1057583.843
C13 H38 N9 P 206126.0086 267530.4794 237316.2281 3622066.585 2890567.661 2227041.269 2073787.293 2152864.232 2304441.924 2433884.985 1962898.13
C13 H9 N5 O3 1330329.898 1094209.644 1036573.089 6937804.667 9196577.908 4880343.22 8845524.876 8706669.879 8068587.593 7750527.556 9050254.077
C14 H15 N4 P 29906743.28 24089331.54 24090511.84 268403762.7 256827763.6 78873573.84 250413822.7 278735427.1 244243409.6 266395967.6 257969976.5
C14 H18 Cl N3 O S 2377111.66 1401116.226 1364147.206 7010203.038 5868408.438 3760810.077 6784350.353 6292589.677 6453084.21 6178676.297 6019817.731
C14 H19 N O9 5401617.619 4500978.166 4219880.776 15346295.22 14322047.27 9914520.641 14333234.74 14461471.48 14150793.2 13698074.18 15024802.69
C14 H19 N3 O6 734811.8971 432625.5843 1353271.986 20266540.16 16073918.96 3660663.525 18844333.56 2870592.955 23926874.72 7693999.052 19447557.51
C14 H19 N7 O3 348198.051 289790.6726 269140.799 26674076.3 13098207.38 1136346.399 22849954.27 5428915.023 35171631.43 20164177.89 50644356.03
C14 H20 N3 P3 235277.0608 243646.9077 257855.4378 10035413.81 10284027.86 7990396.503 6581769.39 10943273.29 10269373.12 10895940.17 6821037.406
C14 H22 N O3 P S 441221.2971 419124.7562 621336.3288 21142237.38 6442452.145 7811076.565 20064708.38 10357828.59 18570795.62 18652330.24 25962480.3
C14 H23 N3 O2 S2 689793.3848 543965.6826 2180607.381 15880347.28 13659770.11 4332872.43 13313018.48 6702815.387 12945168.62 11989363.11 15362643.72
C14 H23 N3 O5 181819.0245 133922.3026 152092.7976 57040267.24 29326661.21 4526484.341 54292943.81 10286764.86 42808240.12 15624708.16 34552963.19
C14 H23 O P S 4054301.485 3954130.585 6019265.367 23414426.42 22098917.07 8044105.163 12493418.11 11208594.86 21082571.82 11061930.69 14333427.32
C14 H24 N3 O2 P S 1191248.957 2840326.228 3034750.225 16870736.14 11458553.47 9286239.87 13901969.61 13207300.48 13570894.28 14906245.36 15871055.61
C14 H26 N5 O3 P 370223.6713 132947.4445 147320.6623 5472697.697 3076167.177 3455439.4 4329926.227 3659597.336 5481613.359 3474095.838 4354347.575
C14 H28 N P3 572443.5697 657292.5798 296609.6943 50938151.56 37311972.22 22481751.25 64819880.66 30128589.17 53669448.22 39634845.2 75535693.41
C14 H28 N4 O S2 458257.6988 406350.8418 387032.5606 34132710.58 35473312.01 36610363.97 42746861.45 26638740.63 27153825.71 28096125.61 34139663.09
C14 H29 N7 O10 S 2962238.297 1345984.71 648431.7901 52510640.84 43974434.98 30409106.83 54748106.37 31291522.92 37327395.2 32947900.06 41931314.77
C14 H33 N3 O6 S 181322.1835 132733.6944 173657.7644 23730443.76 20195111.9 17215364.91 33618768.5 12670848.13 15774015.53 15381254.66 17279227.46
C14 H40 N9 P 200589.6983 92770.05122 99099.79729 2636878.606 1570907.518 1601916.545 1886017.205 1682063.93 1691244.681 1786118.123 1396621.251
C15 H11 N7 O 265091.9542 622924.9146 234696.8371 3136484.917 2470887.382 1144092.066 5277670.51 2204282.452 3078247.008 981790.6175 3440818.839
C15 H15 N4 P 13779824.18 3091369.413 2637672.58 37002422.06 10917506.42 7034332.1 12760394.07 10284433.72 34269198.27 10971400.63 12931428.31
C15 H16 N8 O S 317303.0074 268220.6852 273307.3539 15010426.75 10778864.58 11065623.77 13320222.06 20924171.68 25682886.02 25797108.54 21478558.14
C15 H21 N O11 8050430.678 1368042.642 5805821.41 29113945.68 26932844.2 17186240.11 29788827.94 29001439.37 25504177.1 24814808.22 26865783.17
C15 H21 N2 P S 277247.2026 218634.9813 206423.4006 5842316.561 4828394.428 528667.8516 4599225.592 2589517.134 7762906.498 4414101.586 7066009.792
C15 H22 N O P S 5698205.183 3688780.349 3780330.952 35494927.1 37590782.54 13837774.28 47544790.42 41875478.29 39488018.35 61016137.49 58018360.47
C15 H22 N P S 584847.1012 396908.7017 839636.3092 14941897.44 13839974.74 3224325.211 14375282.46 10514971.06 14274472.87 15481118.82 14957025.31
C15 H23 N5 O8 293918.147 242487.2844 232185.249 14618450.05 19253099.76 3148306.193 23580861.89 10751643.42 11936032.45 19473944.08 26934644.29
C15 H24 N P3 246330.7832 150207.5015 271106.3338 1011403.374 1223777.868 524529.7203 3138015.251 563904.2152 4165914.001 678301.3524 4552768.88
C15 H25 P S 1247840.063 1693806.444 822120.3319 3712188.735 4760559.259 2109297.276 4517874.971 7076810.583 3570280.066 7379373.419 3918962.641
C15 H26 N P S 240673.6742 196495.4346 220548.8606 12998837.08 8773398.907 2261494.29 12286716.7 5962931.713 10152871.85 6215964.311 9792823.013
C15 H26 N2 O2 512851.262 377553.1876 397055.4506 4646898.678 4304698.81 753119.5125 5449617.092 1405643.8 5972413.486 3472594.704 6901846.126
C15 H27 N5 O 8977255.707 3123397.663 3187092.83 18212617.76 19424874.28 11074314.39 19766509.86 18301356.13 17723125.37 26496936.31 23145759.01
C15 H28 Cl N3 O9 350888.0419 208498.9762 1721049.674 5582129.947 5772404.678 6014949.056 4780927.258 6960386.526 3672451.602 5178234.269 5220144.835
C16 H17 N O P2 1450726.882 1035626.313 1007128.58 5847061.675 6108179.979 3538588.337 6502581.017 5844057.935 5530705.035 15602423.17 5491274.038
C16 H17 N4 O3 P 1104208.733 978415.0013 890295.4607 107830445.7 93640319.09 15974784.77 111208041.5 41998290.74 105200837.9 81051660.34 112038419.3
C16 H20 N2 P2 2864638.759 2479580.05 2764096.001 17642853.06 19759377.76 4721977.367 25015279.8 9877027.588 31863406.81 19646595.28 29950053.74
C16 H21 N9 O5 S2 380353.7363 308901.4228 309655.1718 4120302.149 4311487.764 3129189.041 4433794.913 3064092.599 4347034.942 2882584.109 2949478.465
C16 H23 O8 P 508282.9629 412526.6538 405050.4389 26434980.97 32319704.46 3785021.136 36356095.84 13035840.83 32701262.21 24882522.92 33920284.07
C16 H25 N O12 4683236.88 11601060.15 4925157.073 48749598.34 38733412.88 21888360.77 40891861.16 46758105.03 35912606.27 35536719.53 35366603.44
C16 H27 N O12 1175055.458 1738643.017 3599777.412 100440550.6 87227400.71 62186617.6 91181227.94 93347417.58 81353902.5 80428469.45 72402264
C16 H27 O8 P3 940407.4352 740825.1012 795336.839 4792827.123 4305458.953 2832855.962 4648386.085 3994681.758 3985770.77 3858644.854 4033668.796
C16 H29 N O9 2117501.401 1518928.845 1328407.481 12177716.23 10360457.5 8501328.813 8698890.085 8414966.362 10344650.91 18481209.85 16590965.46
C16 H31 N O4 S4 5607419.728 3570296.54 3659201.65 15407628.83 14136439.3 10862768.22 10166254.09 14569029.74 11250814.61 14902629.34 9539607.045
C16 H31 N5 547391.3542 185468.0508 164644.068 2484871.333 2309552.607 1767582.986 2322021.178 2153397.945 2288557.477 2396340.023 2185386.732
C16 H34 O4 262159.9096 135708.737 427928.1894 4797117.141 4456379.458 3564103.047 4291718.7 4392878.033 4276591.044 3572474.429 3579596.256
C16 H35 N5 O3 P2 137820.5586 62382.07457 62599.03798 487407.4929 402658.1575 1431170.709 584206.8393 288892.4909 487067.2556 1649949.8 1096536.192
C16 H39 N8 O2 P 3799868.467 98127.75236 104823.057 7393214.514 9049881.049 160557.1571 6585232.328 7258240.973 4752360.192 216343.4268 261328.0958
C17 H12 Cl P S 376494.2391 291027.6069 279596.8733 5391373.036 5005638.796 3115418.249 8830080.879 2724929.458 2449829.239 11142576.91 13334407.76
C17 H16 N9 O4 P S 1193192.263 697145.5974 697567.4208 3456511.74 3355242.513 1463101.801 5186161.538 3853746.712 4100505.633 5071319.852 4408453.23
C17 H19 Cl N4 O 950034.7064 471541.6503 604863.6218 21597185.57 19584774.99 5234321.526 19793223.57 13335271.68 18742344.69 19594963.24 18034553.72
C17 H21 N O5 P2 5032275.65 4271486.988 3059398.505 14425057.76 13481415.43 9828762.619 15369013.69 11638876.84 12853072.93 12590528.31 12087819.85
C17 H21 N4 O4 P 732787.3942 1152826.106 1148176.817 62277071.03 45908306.59 7931483.532 75340698.31 14854794.7 55273241.4 30218675.71 63678056.03
C17 H23 N3 P2 2349275.522 2955115.223 3401718.32 40225890.3 46636494.1 11719684.55 73988738.61 36432868.17 76188113.66 34724252.22 50482221.23
C17 H24 N2 O P2 990916.8134 2073762.438 998531.1292 17335093.04 8341572.357 1461358.276 18185644.11 2589347.488 13825270.7 14133655.01 10311689.7
C17 H25 N5 O 8977255.707 3123397.663 3187092.83 18615698.79 19424874.28 11074314.39 19766509.86 18301356.13 17723125.37 26496936.31 23145759.01
C17 H28 N2 O4 2380701.333 128500.301 311741.156 19215846.24 15263350.76 1614160.386 23934060.38 7011085.416 18113226.46 9664854.409 16949254.8
C17 H32 N4 O4 269599.3251 203518.7642 225521.5905 11779646.36 10848021.7 8448460.754 8155286.247 10360141.27 10388513.08 11978277.46 10472408.5
C17 H33 N5 241515.2197 869190.7656 1036708.093 5497705.428 4954716.483 3893955.612 5090464.887 4596160.33 4804426.953 4681103.594 3969677.662
C17 H36 N2 O2 4379803.353 1276365.988 1391207.646 12998111.84 10812569.87 11061287.39 13979167.45 6651496.223 7352115.099 8774355.618 6287411.443
C17 H36 O4 228878.5854 105853.283 113075.7043 4828302.303 4884804.243 3747918.046 5146166.681 4737218.014 4753767.361 4555020.714 3280794.512
C17 H40 N9 O2 P 4534221.757 781000.3454 348994.2424 7181053.744 8520924.866 2678582.284 9144470.039 7920506.366 5629253.648 2559176.394 2516530.571
C17 H9 Cl N O2 P 434659.6477 223024.2882 115855.5958 1478187.593 1433934.836 502054.7019 711660.9281 1188049.6 668635.8674 1374189.956 781155.2005
C18 H18 O4 P2 2012296.793 1913319.251 3922383.601 13258178.37 13095737.49 5690919.728 6944713.562 12505123.81 10836526.46 12942119.75 13171273.12
C18 H32 N2 O4 1125308.408 316860.7014 644268.9971 6172756.756 2973345.303 2526670.501 4732553.86 1748809.154 4055313.344 2248192.773 3554375.283
C18 H32 N2 O5 1774589.82 231578.2951 216430.1487 3834640.594 3844221.19 340381.7148 4169882.93 1344656.559 4794765.23 2778776.575 4688165.12
C18 H35 N S2 1621253.811 366596.403 436379.6341 6879793.044 5620006.004 2874440.539 6830307.009 6248600.565 5104620.276 8512658.76 7233493.754
C18 H35 N5 233199.2094 669438.4379 700554.5454 7776774.723 7500474.489 6247351.043 7886067.713 8326565.9 8044608.198 8018218.106 6363483.218
C18 H40 N5 O2 P 190320.803 88020.82458 94026.52858 1614332.141 2111213.999 2670789.575 1539070.451 2019034.49 1668680.586 2657071.431 3178973.336
C19 H29 N3 O6 S 664864.5502 603132.2285 529408.7131 63463463.88 61538952.11 43233181.85 74897637.52 35117250.76 49803743.39 40543559.68 57875223.12
C19 H35 P S 601080.2632 267234.3992 244408.532 8655863.097 7498506.93 630819.6656 10308298.37 5407152.358 11780546.7 6600183.28 10437987.24
C19 H37 N5 242132.4962 446837.6939 593316.0874 3582846.152 2713829.492 3397223.374 2427614.69 3130853.254 3073380.912 3689167.851 3111986
C19 H44 N9 O2 P 1824538.673 103712.8965 110789.2783 2482472.382 3089666.286 169695.6001 3852778.112 3969618.375 2398881.278 305993.0065 185255.6996
C20 H25 N O8 P2 3170809.916 1250211.508 1027728.986 8068164.345 6559358.819 4801119.145 7667929.831 9691486.916 7413338.515 7069606.622 8344176.421
C20 H29 N O3 P2 337817.1634 275750.7724 219728.5809 12887085.51 17314586.15 21521805.57 22457220.2 19511584.52 15452015.56 16706882.92 14916423.02
C20 H34 N2 O7 S 336880.8475 307713.1449 270100.0085 14916446.13 19820563.56 18485177.75 21466991.03 7245227.066 8246754.935 9033903.282 10317973.78
C20 H39 N5 226506.7977 284421.8497 1154769.417 5329727.863 4182058.309 4519406.086 4425875.135 4878170.347 4411020.99 5390375.425 4277284.602
C21 H16 O S 4337286.48 3345781.345 2678437.005 11326077.17 11882281.41 6866829.251 12022849.89 7930745.882 10677384.79 9768171.482 12007656.17
C21 H29 N O16 707646.0767 625177.1617 358550.5612 2415398.865 1804810.326 2398305.623 1128501.157 1950571.589 1900034.609 2856747.308 1507782.026
C21 H31 N O13 2155765.268 1397613.004 764653.8039 39011900.49 33870531.73 26405119.69 41194723.65 23788807.03 28676708.4 26237441.24 32995334.66
C21 H34 N3 O5 P S 395408.6142 330174.4136 315645.7426 60491153.45 54792483.03 51789260.63 75592411.57 50669709.36 47186572.79 43895619.85 57608822.26
C21 H34 N9 O2 P3 S2 1321778.44 849684.146 928261.7611 5043426.214 4188889.781 2028690.134 2224679.877 3673137.91 3126921.645 4560310.371 3562944.281
C21 H39 N O4 250155.1507 115693.4097 123587.2277 3422126.647 4502350.333 3653926.721 5703763.31 1865290.351 2329265.834 4222964.767 1616210.782
C22 H12 N10 S 325354.3239 268923.5261 92469.41807 1808822.903 1379130.973 1418076.045 1563113.913 1591516.144 1155431.555 1327659.863 1872930.213
C22 H21 N O2 S 158232.2068 128831.1555 127816.7181 2891034.938 2998520.522 2124260.299 4251918.914 2607524.249 2600826.972 2982772.699 2024200.038
C22 H22 N6 O 189604.2083 87689.40912 93672.50049 1465051.859 505717.9026 428150.8068 364490.7183 1469148.514 207668.3179 467707.1374 350881.7246
C22 H56 N9 O3 P 160448.2718 145877.3674 858175.7143 3699891.336 1987419.161 1515451.236 1787690.387 891445.5985 452367.762 483241.3705 949710.646
C23 H13 P 7556937.265 6692660.601 5890861.134 29951140.51 27734279.37 12444065.88 9911049.658 16576643.06 26321598.27 17868649.55 27522040.02
C23 H19 N O S 488958.8414 943857.4239 514809.0071 12537337.85 7987057.544 4240899.843 8853529.006 8216317.398 1616234.407 5691379.976 6523487.324
C23 H43 N O5 199410.1863 92224.5427 98517.06845 8228797.827 3461850.133 2114944.468 3766293.824 2614913.393 3428372.039 2164474.648 2284199.562
C23 H49 N7 S2 182817.7719 151660.5301 165557.878 4203079.851 2320572.447 1677623.352 2422185.196 1069944.441 1412002.484 1662687.027 779490.228
C24 H52 P2 S 8063281.652 93952.39434 100362.8123 12432705.07 16405600.37 153725.4138 9303323.845 11983678.05 7800721.651 172985.3257 157347.7673
C25 H29 N O6 P2 760121.0433 909154.2994 305989.2559 42180142.57 34622307.4 14734451.41 46460160.42 22784720.51 32289428.4 29634313.84 41457391.05
C25 H47 N O6 184711.6843 83606.52563 83897.30718 16622514.19 2811139.124 2004039.836 2753014.33 2481023.517 2418221.482 2217900.098 1778921.984
C26 H13 N2 P 3173644.391 2334996.121 2354303.842 10730239.74 10476787.29 6212538.971 11443092.99 8898105.782 9875202.271 8464662.435 9542509.445
C26 H22 S 316590.5939 267832.4518 271331.9777 10070736.61 9052958.537 8969128.093 8029118.382 9399849.568 9107847.259 9528584.883 7419152.498
C26 H52 N3 O4 P 164809.096 76222.00147 74857.41581 27525996.78 2799030.506 1700561.924 2636039.08 1965518.713 2266658.611 1579318.337 1389478.449
C27 H10 N2 O 7586284.347 3407732.953 3627336.233 13380543.56 14636500.17 9855224.531 13957617.53 10440790.35 14089693.81 9708134.987 10512330.55
C27 H41 N O4 183508.1152 84870.04762 178441.8652 19242977.72 2880899.127 3846749.14 2072516.133 2498783.639 2810449.765 5099180.389 2997748.375
C27 H45 N O S2 231591.7182 107108.0706 114416.1067 857136.6737 777355.5394 847117.2978 677504.3148 622262.3445 891881.6056 1663209.736 762130.2678
C28 H55 N P2 191564.9652 224631.2494 118832.8901 2996063.41 633203.5454 1528004.906 1474872.178 1335293.965 961139.0836 1466665.744 827991.4216
C28 H56 N3 O5 P 157214.7111 71160.4998 71407.99436 37658991.2 2776282.158 1518468.544 2013243.053 1561167.377 1515171.717 1548722.544 1229723.362
C29 H38 N3 O5 P S 189223.3198 145709.1345 148778.4934 22810167.6 25806485.8 14447593.47 22799883.04 20422367.51 23231893.32 21774722.96 25021593.12
C3 H11 N10 O P 12274312.34 6474019.954 5467473.511 29923644.11 26166443.43 12352723.07 36681000.02 16197395.48 21127383.42 18746192.48 25619536.15
C3 H2 N2 O11 P2 S 128304.2797 105971.5469 111333.5453 1828879.786 2539378.868 1121831.072 1855017.693 2110767.112 1844881.743 1800036.005 2431237.947
C3 H2 N2 O3 P2 196907.6844 162633.795 170862.8166 14323445.28 19414277.31 10690732.69 18167912.87 17746300.55 17396182.65 16069262.81 17730292.94
C3 H5 N7 O S 235681.5473 181955.4453 172876.9088 45380614.06 36110781.06 23002343.28 40908562.67 37129466.52 47158889.63 40907658.52 45496274.59
C3 H6 N3 P 172574.2091 134766.7848 128566.2269 4519730.065 11374196.93 5214923.33 19985413.52 2224951.727 3177105.512 1344024.637 6110318.57
C3 H8 N9 O3 P 979477.5644 451114.0871 614891.3467 2009103.684 2273934.145 2423127.303 2306974.968 2237761.933 660245.3252 2095151.987 1557392.664
C31 H39 N8 P 434835.4708 302336.1436 311668.0114 1592983.824 1674079.744 1651122.581 2008358.761 2570826.362 2584509.882 2495815.501 1767014.813
C32 H22 N7 O13 P3 265594.9788 119580.6959 227658.1078 1611889.189 1626485.342 875588.4758 2992180.325 5357174.764 2300736.851 3110603.907 1049962.445
C33 H5 N2 O15 P S5 34450.96877 36476.74734 30545.58082 216675.6179 165923.9251 140898.2238 533891.6016 546578.3165 174834.5252 650742.6655 154543.1361
C35 H53 N5 S 160882.3744 72820.60368 73073.87204 5334395.981 2386632.796 1698389.631 2540615.795 507777.729 1877323.645 1398988.33 395933.1505
C35 H61 N O2 P2 162168.4781 73402.73613 73658.02914 43946962.86 2874190.723 1401284.461 1771700.817 1241131.085 1322375.795 1406202.162 986754.2173
C35 H62 N3 O2 P S 150979.9563 68338.44666 68576.12619 4746618.075 2304811.362 1572925.155 2514432.011 665081.907 2054503.215 1156802.842 475768.9717
C37 H65 N O3 P2 152398.3948 68980.47813 69220.39063 40005893.55 2943604.824 1201484.521 1443204.82 989765.9778 1139312.778 1151057.604 665197.2131
C38 H67 N5 O8 136614.7647 57227.58616 62051.35817 21539550.75 1930669.072 696229.2129 1148178.909 624007.2961 746939.7125 767414.947 519428.9526
C38 H73 N O13 145207.8722 65725.81336 65954.40622 1455019.556 1055073.713 823195.3648 1290144.057 204014.2281 807646.4967 207029.6932 244539.0614
C39 H67 N O6 S 160933.1978 1173695.468 620041.5862 32367088.81 2434358.345 1682169.344 3021521.03 1400227.152 1817394.757 1830410.962 2126044.504
C39 H75 N O13 152032.5124 63686.04242 69054.20435 15128129.45 1662044.305 546978.4787 940092.3269 380013.1334 470356.973 285399.4709 484945.564
C4 H10 N9 O4 P 2578401.358 1445297.156 138313.4581 10485274.57 8620589.567 5160013.867 7203695.651 7474846.001 9394514.339 9044938.158 8840789.873
C4 H11 N10 O2 P 872396.751 623744.4557 648794.8935 46248958.2 47878343.61 8200398.547 48602522.85 14064474.41 47712277.86 61707226.32 51857777.64
C4 H14 N3 O4 P 1571682.085 1248559.889 326455.3247 63665185.8 61721856.54 2923822.99 79083383.84 10737744.28 40827240.86 21251567.66 27260326.38
C4 H14 N9 O5 P 4569830.283 4393691.5 3169025.23 20395989.23 7271017.673 17622692.57 9994182.413 23059289.73 19175915.51 18049054.33 6513725.105
C4 H15 N10 P 205183.4487 152332.6969 162982.579 18634442.98 14531529.22 658262.25 11933985.71 2610705.555 15994659.77 8053993.735 12409379.89
C4 H15 N4 O P 1820009.827 1706186.478 1653009.915 37599749.37 38996734.14 5175316.259 33534707.7 7658578.613 31034125.47 14810605.01 30704859.69
C4 H16 N7 O4 P 867274.0692 2649226.912 1219030.907 26779166.59 21188042.44 4991330.199 26225320.01 9123587.63 25558206.27 12802322.03 25455465.33
C4 H2 N2 O 54206889.87 45286827.87 41221797.15 1654350013 1503417972 255852433.4 1597055233 1037495109 1603946851 1459928703 1755689753
C4 H4 N6 O6 254713.7445 63572.23169 70322.10969 299315.5647 530456.1196 501315.0261 584779.7904 822580.5483 459176.327 355869.416 567986.1224
C4 H9 N8 O3 P 3143926.155 2094452.619 2180841.904 7257477.121 7052860.082 7158142.658 7591168.457 7294415.917 6755272.706 6398695.578 7684787.847
C40 H34 Cl N5 S2 3885079.129 857109.7069 1150286.235 4112763.404 6570782.869 2772749.975 6839172.88 3557062.408 5905171.373 4246287.815 6291840.502
C42 H45 Cl2 N3 S3 3040427.426 390845.4097 764802.1394 3191286.092 4753572.589 1942893.109 6258036.624 2908195.543 4451831.945 2646055.955 4894782.892
C43 H80 N6 O7 P2 38883.20447 29929.03083 47592.81465 546188.2365 135938.4257 274370.2557 1250024.666 149307.9242 266722.4663 1492951.616 318123.245
C45 H75 N5 O3 P2 150789.5408 68252.25841 68489.63818 498253.8361 545513.1695 438087.8979 695210.4505 177026.3652 512465.0533 269991.4475 150933.0067
C49 H58 O 639639.062 60625.24024 63152.55154 4464881.784 2893445.566 2750598.338 4721730.562 1109008.578 3851416.087 2625089.948 3176445.539
C5 Carnitines 3403952.265 1096067.673 1062926.763 174417837.2 117959266.9 77867926.17 158601027 91639313.07 140412839.3 89796531.07 114477094.4
C5 H11 N10 O2 P 2061067.114 1453296.699 1621558.636 8004173.19 7574233.761 2777572.961 9430028.579 6754119.974 7778168.872 10235542.77 8186222.981
C5 H12 N10 O5 1880999.305 1508622.841 2594589.761 21040942.89 16440660.04 7143581.028 18957361.62 13622773.15 20137843.45 23213811.96 786731.7204
C5 H13 N10 O P 382914.303 316263.9714 332266.4452 5600168.081 15496945.88 12141224.66 6039456.617 2501553.156 3522133.268 16861319.58 2918013.663
C5 H13 N10 O2 P S2 172880.2154 143276.5532 139649.0778 7157724.334 6885475.249 4840511.422 6656488.174 4482862.885 5238979.751 5337461.347 4659911.495
C5 H13 N10 O3 P 6706313.658 4920010.175 4684090.088 16355585.6 17810281.2 8381763.862 20386317.81 11799059.56 16712357.75 15251079.16 21380072.37
C5 H13 N10 O5 P 168557.374 237049.3636 132762.4748 3235408.555 1536668.78 2334374.11 3430314.566 668083.0509 2858857.866 538347.4115 1938305.388
C5 H14 N9 O P 588545.1446 504216.6471 495869.3383 11196955.72 11170225.29 13643254.31 13824327.94 9108635.251 14395332.08 10832360 11161744.35
C5 H14 N9 O4 P (1) 248466.8972 207900.0411 10236127.17 30242295.41 21658025.01 18187150.49 23471876.43 17777112.82 18644813.59 18174998.18 18718639.58
C5 H14 N9 O4 P (2) 4381566.836 1935063.865 1680965.651 12863369.37 13939222.84 4727006.483 10288478.86 13638809.18 16518344.24 16534032.41 15702601.61
C5 H14 N9 O6 P (3) 7253998.801 5702180.249 5096109.416 19988440.9 18677769.72 15908005.66 19318746 22656239.95 18202522.57 22791161.08 15177986.57
C5 H15 N6 O2 P 811516.8336 1878210.464 664332.8393 2175972.055 2002518.872 4383570.841 3424364.845 5531478.698 3626061.127 3430716.889 1367371.678
C5 H16 N7 O5 P 5005141.391 18891850.66 3755821.517 40076965.62 35625801.73 16258105.06 32841826.84 20755318.23 23993873.86 32706955.2 22222828.2
C5 H16 N9 O5 P 11649499.72 3903993.256 3144190.067 16328130.23 13980764.15 10205918.32 13322190 15359460.34 12319214.84 14039860.95 9800315.053
C5 H17 N6 O3 P 9866364.283 8282637.922 8031335.844 60049548.65 57702416.63 14932504.14 63584434.23 17210691.83 64137976.78 50067214.93 62825569.84
C5 H17 N6 O7 P 3152050.291 2766774.561 1381055.329 17014715.34 13199792.84 35747479.7 37501438.38 9190756.286 23302483.25 7536207.483 17119771.36
C5 H17 N6 O8 P 1656105.92 1025085.511 868596.5743 5028044.574 4229990.888 2971108.162 4427711.725 4337054.136 4214430.199 4014975.626 4145642.324
C5 H18 N8 O3 S3 396128.3263 387713.1376 347025.0856 2557376.593 2274817.819 989991.5095 2130385.031 2264876.894 2276339.032 2746708.965 1966157.175
C5 H19 N10 O P S2 207983.149 166510.8663 166600.0198 13808498.95 8016696.375 2612042.017 11308300.65 8008578.803 12380461.2 9808619.159 11313150.57
C5 H2 N2 O 553491.2919 395485.5165 392174.5205 38126640.36 33581743.87 5280929.029 39086786.58 16162460.2 36555371.64 29148658.97 38353508.38
C5 H4 N2 O 10750842.16 9057384.062 8805416.89 74644368.94 61279892.74 23013271.04 68291495.85 58665000.44 68018210.39 57697784.11 66885919.67
C5 H7 N10 O2 P 4076874.736 2154454.406 1845273.976 9071177.18 11657549.51 7373150.152 11623305.48 7599487.435 10228296.4 7237506.743 10794679.47
C5 H8 N2 O (1) 2020530583 1739776198 1680107614 16099494043 15099324614 4700184592 15612031366 15977612440 15197515415 16303680844 15669284386
C5 H8 N2 O (2) 10204380.89 7219314.289 12681930 84240188.89 23903237.14 20031005.74 122500987.1 17423414.73 101553613.2 39923962.05 73525499.75
C55 H79 N O5 177458.9936 80323.72156 80603.0856 233637.2616 349081.6668 481871.8221 464643.411 1006095.549 1794416.734 766065.0798 1324384.914
C6 H10 N2 O (1) 41903183.07 22591879.43 27014715.1 803037705.1 470298420.1 165611214.4 550239334.3 340660790.9 723096094.8 290940620 427828469.4
C6 H10 N2 O (2) 32360764.96 23014202.79 23122115.36 259033902.4 239032520.4 71111796.83 237869056.8 302939903.8 236787642.1 286385980.5 234546848.1
C6 H10 N2 O6 (1) 1205903.605 1082030.554 97587.75368 26668191.91 19820615.36 3995782.748 33247088.54 7080965.519 25745011.98 13080581.78 28092523.04
C6 H10 N2 O6 (2) 4218684.38 1284094.223 1151206.708 15148483.84 14220815.76 12327429.2 16863096.12 14248115.66 14052022.66 13202968.28 16104910.83
C6 H10 N9 O5 P 2742329.843 1742054.688 1213657.625 10066447.84 9220559.698 6785385.564 9662455.784 9502621.463 8898979.104 8492958.279 8490410.922
C6 H10 N9 O6 P 954736.9187 694513.3983 686357.3111 2987004.002 2570219.185 1550304.259 2698291.296 2555762.911 3215343.463 2554930.174 2783689.519
C6 H11 N3 O2 (1) 11111806.92 3077350.331 4900879.046 44431936.62 44511117.78 7618251.244 49417067.59 26473925.32 49635019.35 38092499.34 45783997.2
C6 H11 N3 O2 (2) 3677010.974 1539581.29 2202723.082 15048935.75 14552819.47 2329910.273 14435326.17 12432289.58 15664766.29 13551471.72 15093111.09
C6 H13 N O7 5559459.484 2834486.205 955677.4123 15690730.64 15186818.56 9437686.754 16017513.06 16048576.49 14205323.39 14321118.5 13607344.21
C6 H13 N10 O2 P 5165214.722 18891850.66 3824294.171 40674105.84 35625801.73 16258105.06 32841826.84 22756556.81 37113578.8 32746344.51 37330907.93
C6 H15 Br Cl N6 P3 358803.91 291112.5759 282310.4409 3175867.84 3202238.464 440541.7486 1359435.737 2225563.445 6062608.211 5782582.555 4519190.557
C6 H15 N10 O P 12182418.3 12054422.46 10576531.54 52901006.16 51552539.95 24101861.5 59932757.9 47554861.56 63050336.25 70903142.6 71629220.48
C6 H15 N4 O9 P 1114695.747 1002018.359 3912312.907 7935718.913 8532915.939 9561783.529 7070558.869 12013213.19 11084611.9 4664990.353 4454918.123
C6 H15 N6 O6 P 2921242.995 1016525.048 339147.3829 9510890.51 5535170.574 4964426.516 5962958.865 4167290.71 4864573.505 6114369.552 4319293.508
C6 H16 Cl N7 O14 161703.1958 113465.7236 113686.0776 1495153.594 3536302.03 1769363.517 2402288.888 2192720.943 1422664.9 3956556.375 2840797.986
C6 H16 N9 O2 P 4685533.217 2279186.476 10816650.07 91026111.24 110867089.9 53031721.52 95234310.8 55303712.28 58779967.38 66967821.15 42157918.51
C6 H17 N10 O2 P 149950.1879 99597.70475 119618.2995 3840116.212 3493387.222 3511854.418 2999809.79 3353355.941 3356633.266 3576895.398 3526571.609
C6 H17 N10 O3 P 154837.0206 718535.2291 537184.9012 6570581.597 9310678.758 6045237.318 6727349.247 5388304.618 8742024.746 8852270.669 9663228.765
C6 H17 N6 O7 P 6391213.363 3940971.68 3558688.426 28479667.02 27005645.33 20411829.76 61666568.97 17649798.27 26328830.05 28120880.95 28590284.39
C6 H18 N10 O3 S 706282.1476 504658.9965 500434.0026 12513654.46 14011468.02 926532.1848 9560330.485 51867739.73 14320089.81 26057362.73 14105211.92
C6 H18 N7 O5 P 441282.2843 361597.2374 346589.3104 11777959.4 11480502.59 16441188.05 14486532.21 22474534.37 10597733.31 12605025.28 13389113.35
C6 H19 N6 O5 P S2 2899962.289 1945234.924 1641218.53 7543905.951 6696607.523 4757414.595 7020005.721 6200958.539 5867347.57 6650080.612 6601565.45
C6 H19 N6 O7 P 4351812.855 3423567.906 8550131.063 33028859.72 29624677.5 13284728.68 28961884.96 18830919.36 27318754.92 26155104.03 29608673.47
C6 H20 N7 O2 P 1113042.135 683656.8168 398961.8424 11446270.16 8056925.983 1300774.426 9789957.149 4414120.747 10028934.51 6612505.249 11206831.48
C6 H20 N7 O4 P 2830269.489 617424.4652 1815560.213 24248741.65 23854190.59 4662026.987 27935793.33 18570622.03 25886034.62 16342499.4 26290185.22
C6 H20 N8 O2 S3 1450862.03 1180727.136 1455891.211 11696406.47 9881526.854 8442238.723 11066497.69 2958482.532 2877663.826 10747270.39 6834706.284
C6 H23 N7 O9 P2 1513138.311 926008.0896 720193.9727 3460376.439 2552963.453 2345820.597 4572508.933 2869835.761 2800887.652 4223464.307 4914138.798
C6 H4 N2 O3 398676.9166 314393.5066 296833.4545 40725226.64 32972757.71 13809683.17 43611144.38 10396081.92 38959732.43 24706663.55 41578109.42
C6 H5 N O5 (1) 6569755.658 5912190.992 495070.581 67802817.95 48867071.1 7524940.132 78040623.25 10925212.26 73191672.54 21872011.03 64677768.48
C6 H5 N O5 (2) 915637.3645 561385.6831 253596.4007 22004113.95 19748852.1 1912721.285 23507527.13 7586660.85 22019138.85 11549326.89 20433386.42
C6 H6 N2 2890279.67 1236571.74 1811600.543 30999722.95 34716842.48 6968322.508 33818454.56 23590220.03 33977256.03 29254037.23 32346546.24
C6 H7 Cl N5 P 1055899.802 950182.0128 1063788.056 10593359.41 10515793.9 4094516.602 6340916.953 13309370.45 13030884.33 18144640.72 13494014.44
C6 H8 N6 O5 13575564.46 1112964.553 1366218.112 16562462.65 21224942.76 4018804.234 30481119.18 17216373.39 34792103.48 6541080.195 14333055.98
C6 H9 N O4 S 244323.8451 215350.641 212016.4524 30636911.78 30843993.74 22217984.72 34705571.58 18630969.81 21363819.63 953139.7718 23900988.85
C6 H9 N O7 1575532.077 862679.2228 1217887.262 4187269.153 3774249.466 2578029.428 6925466.276 5058094.741 6314646.517 5533734.767 8928821.942
C6 H9 N7 O4 (1) 34329412.96 29514211.6 28503664.3 138006737.3 138473137.6 20815093.69 129432370.8 96179025.51 131401872.6 185146149.3 153401024.8
C6 H9 N7 O4 (2) 41905964.17 30031892.87 31643845.73 115528682.3 146529115 106681822.2 105427077.3 116180377.8 136605791.8 179556393.7 126217288.9
C6 H9 N8 O3 P 2700210.261 2964778.96 2763370.817 11204291.86 10076661.84 6685277.778 9660886.051 9656838.541 8882493.067 9768518.089 8935176.405
C6 H9 N8 O5 P 9016432.939 6932665.819 5967611.665 42583184.43 44545014.67 25260806.94 44842633.32 61116753.92 43353666.89 57044031.21 56477217.44
C7 H10 N2 O2 (1) 12286875.84 8307761.457 8989127.442 61406739.79 55418193.86 20833980.84 58122801.56 53182085.77 58404851.22 53478905.34 58756911.82
C7 H10 N2 O2 (2) 15521654.51 12688102.54 45816514.83 136659220 128164082.8 69841585.33 143986137.7 120286642.2 135718922 127385891.4 255154935.6
C7 H10 N2 O2 (3) 5799569.958 8898386.335 5373645.112 47610868.02 64206829.46 11884934.51 41689447.18 29540279.06 79062849.1 29700761.25 61884823.41
C7 H10 N2 O2 (4) 5719901.477 5095466.419 6705298.367 52388256.11 51161894.59 12012593.27 54882404.43 32002972.36 54828148.29 36367831.53 69177956.47
C7 H12 N2 O2 85507277.49 73962256.53 72577765.13 885149591.3 784470406.8 206365365.6 885805322.7 577695296.3 872648949.3 701593062.2 909561320.6
C7 H12 N2 O5 4224606.66 3593065.238 3547134.48 13802375.21 13619478.44 16468078.48 13244361.65 13074178.23 12081397.22 14347912.84 13563744.22
C7 H12 N4 249237031.6 330508.8676 888154.5441 88386193.65 194225553.2 359737.5688 99516514.81 147618524 136739005.1 1156794.512 636728.667
C7 H12 N4 O2 469557.9252 418425.2926 404507.0438 15615859.82 10997619.06 2657964.183 8044749.331 44826791.69 14473151.35 27147850.35 11547156.71
C7 H12 N6 O8 1919123.206 1334074.325 1080682.398 6841063.067 6433704.919 4195739.202 6479046.022 7361421.704 6058398.943 6894763.486 6766917.285
C7 H12 N9 O7 P 1480045.963 957272.6474 534429.6115 8272600.23 7536435.645 5230094.443 7954009.554 7367339.429 6946096.653 6406781.161 6617421.923
C7 H13 N2 O5 P 4027148.882 1337706.588 3006633.737 6896171.966 13967543.76 15443087.08 4857350.178 15210133.39 6510092.527 13704941.36 8995225.185
C7 H14 N4 O 729244.4604 251982.0295 239594.3445 62430132.28 76514431.76 1474928.735 43625560.48 153967037.8 61283468.2 133083051.4 73068264.96
C7 H14 N6 P2 S 2817607.067 2041867.186 2469952.127 8517346.882 8570956.048 5919712.667 11484505.85 8426664.438 12196754.42 7488935.46 8188263.564
C7 H14 N9 O6 P 2136835.993 494690.8789 551950.799 3479446.877 2965091.037 460658.2121 1405365.085 2991756.026 1418540.88 3052772.148 2596581.044
C7 H15 N10 O4 P (1) 8597665.643 6472244.649 6218027.94 20146052.01 26152931.59 10879761.4 26412610.61 25850371.51 24289784.62 26618963.33 13746043.44
C7 H15 N10 O4 P (2) 285722.247 680494.9996 190524.2067 812061.3165 3372885.402 1577349.922 1360013.665 1475814.409 2329057.263 5711064.073 1056751.945
C7 H15 N7 O S 526984.6181 478054.3752 419619.678 43440042.47 46183468.95 44169266.59 55969184.99 33993882.79 31390642.08 31654823.71 40931758.71
C7 H16 N7 O5 P 1131636.07 742763.0759 686004.7385 2927723.519 7828689.189 1396891.797 11062284.71 1373696.842 4068976.081 9650686.838 11717207.84
C7 H17 Cl N6 O4 13858468.96 12819388.1 6267733.735 44891110.98 41392728.41 19751990.33 48966537.33 13619318.16 48123182.89 43867580.25 51564400.51
C7 H17 N2 O7 P 1820226.987 1641532.803 1442657.128 2046322.895 5301535.494 5841013.231 8736969.939 5471837.104 1968023.521 7055651.014 10465629.09
C7 H18 N7 O6 P 169327.595 313590.5546 134899.5902 10273771.62 14557520.22 11125526.38 12183883.06 11601698.18 12346038.49 12413196.69 12548186.85
C7 H19 N10 O4 P 279371.511 252391.0436 350280.6094 52918610.19 24866181.49 33242694.66 35928533.85 36292645.1 36249236.07 49778101.98 41764155.1
C7 H19 N2 O2 P3 409160.423 385599.5164 334234.7638 14087101.23 27844128.4 7462934.164 11862922.61 13830708.49 12681578.49 11381596.86 12371587.31
C7 H19 N6 O7 P 16280386.58 12398075.79 11358472.64 51006452.81 59704118.22 33531845.84 48013339.23 42514280.02 33873596.59 37925484.99 55823733.09
C7 H20 N5 O3 P S2 15599524.3 10601421.09 9882758.963 37950748.71 35727789.19 24904330.95 35732843.34 32881295.44 32928650.94 33480587.1 31871093.78
C7 H21 Br N4 O P2 256650.2158 217587.9274 199047.0286 912975.1909 1472949.221 1647124.912 699587.5112 2805814.8 2821941.651 6941803.374 6399764.417
C7 H21 N10 O2 P3 168777.287 149882.4512 139202.1431 4844005.224 6498619.123 5223966 3642805.89 3847197.583 4246657.091 4006309.145 4293375.401
C7 H21 N5 O8 622733.4834 579380.8048 519608.994 4151347.974 2082101.172 908335.936 3542447.985 1412198.29 3340413.729 2727225.775 1852524.481
C7 H21 N6 O P 302184.8173 565847.4857 467502.586 12582502.59 11054334.54 1196037.635 11899329.36 5526894.125 12158311.13 5118105.92 11748398.37
C7 H21 N6 O2 P 573501.3492 383339.3864 252581.224 7455031.153 6426598.49 945054.2154 9524790.474 3372374.025 7460283.277 4421656.481 10258989.56
C7 H23 N9 O5 S 420184.7266 626697.1495 433697.054 18054057.45 18566633.99 943698.3296 21077152.56 7179968.018 22876542.71 15023932.03 27460556.91
C7 H25 N9 O7 P2 S2 1164159.83 639781.4292 492945.4605 4387411.111 3166082.698 915615.8015 5887153.071 5300416.679 5378812.547 5663079.66 2364413.085
C7 H27 N10 O4 P3 7229821.616 2064510.304 1630981.584 6638029.827 13507007.07 5153304.935 6830526.001 16765229.97 1156661.884 15261997.21 17601974.27
C7 H5 N3 O 502976.3641 392086.5921 358668.2076 24056623.21 22327879.01 3409209.968 25623255.71 10517098.26 22773553.36 19333436.01 24135692.54
C7 H7 N5 O3 97167.88859 292969.0027 91903.5371 19860340.21 20334322.78 12246070.5 24676916.12 16517019.19 18306766.25 14816859 16822605.47
C7 H8 N2 O P2 S 151317.8401 123541.8242 138664.8429 4875602.18 6987622.087 6561830.268 8100327.437 7337759.528 6098116.39 7552251.14 7218537.801
C7 H8 N2 O4 6972591.956 6067593.697 5932333.778 45090581.96 29621700.67 13254009.68 46018379.28 33429102.07 25974393.7 23489954.73 56202534.07
C7 H8 N6 9989084.2 6378556.24 5584194.508 31310935.48 28114233.46 13113004.64 30004715.78 27115319.9 30403053.44 30893510.56 35346789.33
C8 H10 N2 O3 (1) 12329460.27 5751996.717 7865053.467 49321325.05 51130335.61 9003912.659 51538189 29617095.09 48411884.22 35159409.59 50684346.74
C8 H10 N2 O3 (2) 6780638.787 6466544.561 5607537.667 28871590.32 38310510.4 9224810.884 28585623.69 17767379.41 28689128.39 24800324.52 28714672.39
C8 H10 N4 56702573.13 883475.4884 3173505.043 30813142.23 28364109.14 338845.4611 33872407.02 28676845.7 25372919.24 3995422.137 884960.4211
C8 H11 N O5 36762987.63 19673540.57 20272071.53 84846639.96 84267013.34 57544441.73 75536810.22 72441284.4 71499712.9 79399516.55 68620181.67
C8 H11 N O7 5397394.399 19700865.48 10557742.34 52879355.93 56167878.09 33082267.05 52917722.64 37380225.41 32034031.03 54839784.56 52446196.99
C8 H11 N2 O2 P 306788.1937 251585.257 242352.1442 12038958.21 13268346.19 10554816.4 11995901.46 14818761.49 14053157.11 16874585.55 14540460.06
C8 H11 N5 O5 S3 101967.102 81120.63371 96442.73921 2417775.975 2678102.911 1562796.151 2642961.154 2301760.928 2336969.37 1938218.151 2182656.013
C8 H12 N2 O5 S 191482.0852 144820.8896 155361.0824 5676809.73 5831189.257 5854102.478 6415227.521 3930109.542 3811936.868 3271804.507 4104139.342
C8 H13 Cl2 N O6 602368.0018 574052.1737 511639.1476 20038527.03 18283881.66 3962804.969 12895878.39 11485105.13 26894205.31 25552037.29 27921668.76
C8 H13 N3 O4 657970.2505 790003.1613 563878.1686 267992564.5 237593092.2 14543046.19 338224164.2 92217561.03 312974178.5 199715800.3 359469675.4
C8 H14 N2 O3 (1) 13954982.65 13072292.45 13143539.25 175197046.2 150959567.3 34654795 179835086.7 73188428.43 168537131.6 158212621.2 187652343.8
C8 H14 N2 O3 (2) 13096365.16 9651518.195 17577516.79 78742529.45 73507755.01 15654241.14 82265778.39 30279810.83 68381148.16 62865306.37 75661651.04
C8 H14 N2 O6 3780038.544 3473033.457 3637590.246 12042903.91 10933659.29 4319810.037 12204632.87 8196092.384 12568266.16 11581044.06 14399189.73
C8 H14 N2 O7 P2 135323.0298 110483.0332 122307.5482 1956428.606 2033296.136 1586485.054 1910061.612 1735820.744 1478077.904 2494195.369 1478084.853
C8 H14 N6 O2 4736945.288 12902246.84 13186500.42 118114015.5 82997730.95 76904028.35 85944603.51 112152768.7 97130387.76 135544971.6 120498231.5
C8 H15 N2 O4 P 691752.117 402755.007 414925.7624 9050772.976 7771798.528 646148.8793 8260766.672 3296682.072 6998280.545 6497227.37 9227663.857
C8 H15 N3 19878633.36 4482575.404 5043958.572 27403078.35 22512347.45 3405707.272 17248546.36 38546042.44 27504550.75 6954401.473 7016558.607
C8 H15 N8 O5 P 1742117.109 2800208.855 1766339.91 7289834.022 5284352.679 4792682.699 6095799.264 7900857.574 5120246.72 5759564.333 4157316.052
C8 H16 N2 O6 4341189.155 4009235.581 3711947.442 22221109.45 19928560.04 6406220.357 30081651.56 10130596.68 26462595.56 19820555.98 37497713.81
C8 H16 N3 O7 P 2742329.843 1670036.611 839130.7858 10066447.84 9220559.698 6785385.564 9662455.784 9502621.463 8898979.104 8492958.279 8490410.922
C8 H16 N4 O2 334987.3061 283486.0513 264968.5833 51871683.95 56775115.23 1679077.642 36526094.26 113302544 50528389.76 114120965.9 68221872.88
C8 H16 N6 O6 S2 357865.2965 287349.7661 289955.4627 2407051.704 2462904.564 779824.8408 2234813.052 1814385.893 2645439.333 2520521.862 2492705.294
C8 H17 N O7 36455034.13 32943856 84748673.77 68307163.06 183709370.8 62986564.46 197474335.1 66273552.75 181722529.5 65611700.52 179141385.4
C8 H17 N7 O2 P2 2759184.566 2658997.058 1801727.393 11722026.69 8687935.245 3122408.481 9253484.438 5879989.299 9417800.472 8626234.888 9529926.253
C8 H17 N7 O3 S2 19826786.64 19501334.04 17358683.23 103023024.2 94349249.46 115420346.6 73140948.97 59140148.41 71700425.56 95756711.69 78946035.92
C8 H18 N2 O2 1172248.552 901504.7198 837901.363 10550717.73 13287326 14244549.46 15127190.48 8419241.773 13252748.5 14240855.43 14731229.88
C8 H18 N2 O3 158240.1038 119620.1566 120524.0798 7042528.667 6424390.777 3911317.938 5590517.772 5939174.523 6765138.469 6926490.292 3279454.06
C8 H18 N9 O6 P 2174151.964 1720192.501 1680311.263 6041009.237 6034902.163 4866821.863 4248981.188 4914897.185 5608191.282 6049373.675 4867891.697
C8 H19 N6 O5 P 214129.2655 184373.3458 183296.7158 30230767.7 22095317.09 16698870.63 25607842.14 13380247.31 20449960.99 13423756.54 14723459.09
C8 H19 P3 2589159.477 2304281.3 1939891.705 10543609.8 8821777.991 4625477.572 9680955.476 5757850.276 8419316.443 6591024.029 8251521.824
C8 H20 N5 O4 P3 S 3241352.597 1829106.527 1704216.778 8678524.43 8068659.869 5421696.661 8104098.48 7199481.937 7327922.762 6735635.559 6728077.531
C8 H20 N8 O3 P2 1437030.697 997376.785 514217.3267 4846527.458 2560749.944 2031488.949 4206712.635 4615642.234 4455598.985 4394523.018 3799692.596
C8 H21 N3 O3 P2 6150874.775 4464879.975 4532673.099 63776743.08 57202589.74 17568092.33 57291391.07 65874517.58 57435900.37 59119456.58 57744443.63
C8 H21 N7 O2 P2 S 14105589.7 10500534.21 11122642.47 49339764.61 45241302.06 29079923.59 45234167.43 42758274.66 39305356.2 39966447.13 39777971.46
C8 H21 N7 P2 S 2848431.186 712177.1649 1658985.456 9612314.781 9172690.736 8161610.571 9975331.211 5919206.486 9301913.408 10343982.59 5186520.155
C8 H21 O P3 S2 2053925.942 1218656.325 1220030.6 4402248.292 3962232.308 3617293.091 5183560.955 4260661.807 4255826.409 4544333.806 4183381.288
C8 H22 N4 O4 P2 354126.5444 1153869.315 358505.6802 36700660.28 15399426.8 26022226.5 76309296.57 30560628.7 16383217.64 36155328.98 57215250.05
C8 H24 N7 P S2 740712.1081 584323.1103 546440.2838 15893927.56 15780167.07 767800.0529 16704155.45 7820041.764 13174634.86 7701845.029 48612850.66
C8 H25 Br N8 O3 139997.3136 124741.7356 116327.8971 2269701.999 2261254.065 3474655.781 4130612.153 1686878.895 1800159.89 1799720.74 1006206.261
C8 H5 N3 160755.3503 136985.8826 126981.0604 511264.1375 728717.6709 1061989.731 4380853.074 3159132.529 1675169.709 4760019.83 1330246.186
C8 H8 N10 O5 5505816.712 4036518.227 4128742.857 16911125.76 16765073.48 9592714.564 7858200.813 13719637.49 16741850.93 15943708.59 15575506.94
C8 H8 N2 O6 1430689.75 928811.7356 899019.0391 7719115.017 5387963.001 1641581.193 7308759.956 2122575.567 7527579.328 2002023.28 7001163.407
C9 H10 N10 O 1321055.032 552747.511 358260.3118 4622442.047 4422023.881 2425521.668 6579007.833 4404626.762 4577703.976 4794502.372 4392210.834
C9 H10 N4 O2 1380371.024 871910.6653 1627748.678 43408306.8 40897276.11 6329471.874 48114439.11 36918307.48 46881043.56 43657268.25 53948155.13
C9 H11 Cl N5 O4 P 329389.2644 264110.7986 242080.7174 2796513.876 2479607.879 668348.7641 1185910.415 879792.2914 1616764.136 3641672.256 5931058.28
C9 H11 N O7 46249556.68 32144073.47 30629757.26 116493318.8 111085042.2 76275971.6 118497692.4 108244686.4 109419412.1 102658985.1 106677142.6
C9 H12 N2 O3 (1) 142820645.6 116943640.7 119091835.8 572865650.9 474298968.6 218739262.1 507476916.2 350213264.9 554683138 385143142.2 542291753.1
C9 H12 N2 O3 (2) 14916434.87 15013094.03 13472528.94 58232146.85 48411857.97 26172593.82 56988700.03 36834450.08 53576854.46 39049328.86 52511269.83
C9 H12 N2 O4 53709124.23 45728374.32 42850401.83 340289609.2 216318002.7 134939367.1 249600842.2 144168685 228270674.8 191608827.1 211328548
C9 H12 N2 O7 6335224.479 4002485.082 3713703.608 13017885.84 17144165.79 10815142.02 19962630.37 16998782.54 5484941.377 17132264.12 11692933.74
C9 H12 O9 3253605 2080819.012 1693081.407 8487789.445 6926278.708 5252483.251 8378220.166 7697397.732 6112585.555 7491178.199 7384047.8
C9 H14 N2 O5 (1) 21039744.69 21083553.76 20020758.54 292527415.4 262125477.5 62207455.55 310329305.9 127491075.6 305901332.9 216150857.8 333938843.7
C9 H14 N2 O5 (2) 24149206.04 22865009.33 23254992.99 106486314.5 101619937.1 46005805.81 116062950.7 87140610.87 95729677.92 72436623.08 99338196.38
C9 H14 N2 O5 (3) 17532938.97 21690808.61 20601744.64 147837903 130484845.6 35179547.5 207948720.7 112587288.3 155209486 174287885 218251266.3
C9 H14 N2 O5 (4) 7747657.996 6170298.099 6002001.401 35055099.84 29545316.37 16532429.88 52315160.36 19094403.53 49055585.88 28642398.54 39058579.89
C9 H14 N2 O8 17561898.5 13318611.61 11859530.55 48065232.5 46271278.37 37601051.92 46730330.05 46915998.25 43954803.24 44560957.77 45354480.93
C9 H15 N O7 27103922.23 30734900.97 24054510.25 161598273.8 151796582.6 66938782.07 141187976.5 73248991.62 138336560.3 138320465.5 132689184.9
C9 H15 N O8 33330833.87 17376138.07 19964659.82 79640744.71 79858602.14 45356279.89 81751136.78 75068597.61 76796499.59 65638753.99 65397356.83
C9 H15 N3 O3 29521310.58 28053112.38 29144060.25 513155851.3 436356891.8 101267398.7 543898689.4 247176673.4 531242793.8 340968288.5 552561037.8
C9 H15 N3 O4 39462261.19 27812825.76 26916193.51 236737825.1 201910865.1 50515787.89 244544367.6 151547313.4 251309910.9 188840676.4 107469724.6
C9 H15 N3 O6 279669.3957 250083.1726 155981.0995 61218439.33 51829377.41 36224470.09 70791041.1 32464575.67 43819350.86 30836888.55 40322923.39
C9 H16 N2 O6 1989383.48 4270641.681 3423760.98 57075393.02 38488241.79 9106222.626 78402137.99 19304250.49 54950823.08 62427842.83 80944188.94
C9 H17 N3 O4 1366385.438 2237833.835 3057434.046 127878551.1 51407851.84 21442365.8 90125951.56 31678379.79 65037706.32 51999377.33 47511198.86
C9 H17 N3 O5 670198.4506 514559.5946 444541.4134 232288658 181302331.9 4829269.697 304495573.3 30204955.63 299499300.7 153261576.7 374795343.4
C9 H18 N4 O3 452076.7956 372252.1715 287780.5085 16198192.87 17107869.04 680663.6318 11455211.27 23153060.78 14078638.61 31260512.88 20595875.67
C9 H18 N8 P2 311249.262 254733.755 247989.7095 12589742.5 12905042.09 2288143.52 14900805.61 5622056.752 11738786.24 11804226.33 15148865.03
C9 H19 Cl N10 O4 777425.8907 1260644.826 669043.2925 2767207.548 2534555.605 2061033.418 1233953.214 2379750.92 1221620.421 3387104.845 5211854.449
C9 H20 N2 O3 241336.8603 190963.3252 187921.863 15391860.15 14164358.11 11957015.5 12390288 12026897.25 12939470.11 14310674.61 11664895.98
C9 H20 O4 306697.8841 1709617.938 1559288.006 17985100.93 25031794.89 3962531.053 9031994.916 26962018.32 13213271.99 6230628.981 5856048.199
C9 H21 N O P2 S 36723551.07 26170492.45 24791204.23 94074358.96 86394852.14 59451856.49 93043545.76 82926149.63 85263368.24 80005350.26 81295264.42
C9 H21 N4 O11 P 3862331.867 2867914.96 3067122.972 10515017.4 11229030.8 7560231.526 11225493.15 9617807.106 10170432.24 9393060.419 10216883.41
C9 H25 Cl N6 O3 P2 854247.4245 1179362.214 957945.3675 9341359.845 8534106.34 1163770.6 11814420.57 3833038.493 10129496.9 9692245.796 11011225.13
C9 H26 Cl N9 O2 354835.0332 163479.7815 146308.51 1048881.867 974944.6024 326588.9356 1783200.983 511314.8575 1613441.259 943741.4441 620346.0742
C9 H7 N O5 2975026.015 2012170.965 626414.6398 7793890.715 4338520.977 3831557.16 8715468.418 8871439.43 4399319.08 3174883.226 8451553.092
C9 H9 N O7 8909694.525 6967847.837 6538682.451 31559713.87 30807269.44 22868881.18 30371629.89 32485628.48 29920274.28 28323395.67 30375894.42
C9 H9 N3 O4 2462335.159 1410805.228 1227151.069 56221979.82 35788630.15 4153305.312 61123456.92 11060236.54 51129054.81 11903920.12 52256959.14
Calystegin B2 22511673.66 19672387.45 17639426.89 74910651.72 80030089.65 32156198.95 63413752.51 43351922.26 82412691.47 62663836.33 83876646.17
carglumic acid 4514377.863 3532861.437 3141769.275 21549386.52 23951726.05 6888339.296 19047833.65 6548711.674 19476144.27 10748335.81 16220401.54
carnitine 16364180.23 18887295.63 5196914.982 12136054254 10517733457 7708407943 13119871627 7816681861 10405940862 7511772321 10124041431
choline 28334283.86 14497724.6 13928463.69 6518991427 5939080951 3206497623 8019912460 5159196862 5090549410 5757849119 6560450247
citrate 85729.71511 68202.86821 81085.05976 4401774.916 4087407.205 2513375.889 5727267.569 3464874.241 3879715.081 2767887.193 3443572.326
citrulline 67484125.19 73313957.96 67090924.46 661869496.7 632597740 510480889.2 662598658 573245337.6 523873342.2 583921490 532432174.8
clavulanic acid 20246229.21 19254570.65 17692376.08 79829008.07 69993056.91 33952156.21 77681075.74 68551145.08 69716910.3 72362159.35 70646289.68
clofibrate 437671.305 376948.8102 410260.2558 30728310.4 20525535.71 2405082.581 26744773.14 8282507.794 21934265.15 17320968.99 31862534.3
coformycin 1227167.66 666520.499 1282894.66 31240184.43 29151464.26 20311983.06 37315186.91 23263111.08 27928977.59 23361908.96 26781019.35
convicine 84295.26023 66160.25719 74929.60401 1745455.679 536448.4542 1176983.596 1404001.269 707073.343 1510251.094 1491211.541 2651494.578
Coumarin 2574291.712 2062358.263 1704496.477 30836348.14 27273908.99 20839767.71 36353432.07 18647280.38 21472312.74 20001843.01 22089607.76
Coumarone 2259142.449 2124823.849 1534462.422 28276479.35 26315567.03 19874500.09 35097051 18341907.11 19488215.97 19274853.22 20582909.43
creatine 79944879.07 26776297.55 26422074.28 22758250053 27491981686 21591212800 26426569094 25674641163 27587281687 26075656726 28246615684
Creatine 2114688.755 1917853.148 2030853.966 3729557.691 5075903.589 22986036.21 21416050.01 11983007.6 34793515.03 20988083.4 54807678.94
creatinine 828074736.1 818933332.2 778358088 3048302167 2694187571 2479587864 2856863070 2810771726 2824266545 3102322253 3019577049
Creatinine degenerate 22355582.27 10211681.66 16175494.59 221881541.1 268791733.4 195938447.7 252751094.1 251307719.2 268252815.2 254940925 269291410.6
Cysteine-glutathione disulfide 175244.2401 144522.7556 141849.9198 24120837.8 25511543.67 17432828.22 28812390.21 18102997.39 20917703.47 18351618.64 20841889.4
cystine 142922.8506 117950.9005 122526.1845 26559365.21 26807552.69 18949724.09 37821713.61 18227306.74 21497945.89 18118356.03 22937216.17
cytidine (1) 1749474.843 1094957.69 328493.5313 377245924.5 571619820.1 261817192.1 751173838.3 423368072.6 285305367.9 502875896.8 716753397.2
cytidine (2) 708854.9054 257658.271 573279.4293 10088258.99 9062948.827 3857133.914 11517077.34 5472305.239 15956793.49 9968833.417 27474108.69
cytosine 4922924.289 785094.274 1661905.61 409832956.1 613819873.4 262234777.7 808364706.8 442029284.1 312854230.3 535251694.5 784185057.1
Cytosine degenerate (RT = 4.142) 4713208.842 2113666.18 3596798.305 133406180.8 116676720.1 60633915.89 128610597 91926284.06 124139157.1 106407379.6 126445548
CYTOSINE degenerate (RT = 5.171) 2257697.43 2918666.638 1283533.816 133556051.5 114181586.5 147195174.7 96337823.6 135675514.8 122883134.6 131274267.6 101359747.6
D-(+)-Octopine 1695861.674 357561.504 351642.0717 32319968.65 26089515.58 21013949.4 26262488.76 23421305.5 25270193.65 23528805.12 25991134.69
D-(+)-Pyroglutamic Acid (1) 36134445.03 6108189.529 8449542.679 4720123622 4777676485 3941142976 5437207547 4320746705 4398303865 4513429580 4766524849
D-(+)-Pyroglutamic Acid (2) 10448533.55 5167647.348 2131606.232 58089587.69 44426544.46 35794533.23 58344297.49 29862877.92 36723846.77 6839273.855 62445542.33
D-MANNOSAMINE 27428717.02 8689300.333 9593571.868 64755102.27 48017298.12 18926685.9 54473387.7 23608252.41 60732366.21 31827906.78 50024772.67
Dehydrocycloguanandin 159398.5896 120841.5877 125664.4923 85102697.86 68586470.01 27907081.46 71582317.14 54793919.35 72217769.68 52702441.26 50828784.8
Dehydroglycine 538609.7646 434202.7981 451011.2656 36173887.16 26498825.62 14444773.78 34866135.18 26448218.4 32968970.27 28345872.7 31047695.71
delta-guanidinovaleric acid (1) 3162963.036 155308.6412 199458.1794 73082337.61 92675365.42 114573659 61164183.79 110151549.5 98351657.18 115888181.3 93995744.11
delta-guanidinovaleric acid (2) 1229120.593 244284.7201 245974.6795 16672751.15 13250076.7 10302813.3 12417309.42 15779387.19 13370220.96 18536601.8 12453562.65
DEOXYCARNITINE 1863770.686 740699.1733 218314.2439 157754385 126417263.7 100993220.1 171987502.1 99956856.72 123697420.2 111358229.6 124954963.4
DEOXYCARNITINE degenerate 232346.2446 181444.009 369608.4693 24426856.48 16383535.57 24257016.52 16936519.87 25755827.86 21274904.46 27740249.88 23241371.18
DEOXYCYTIDINE 350610.0497 430233.039 1740853.675 34407280.52 29124201.45 36933435.41 27474624.15 33990513.16 30100805.61 33874422.42 28828674.82
deoxyuridine (1) 100973944.9 102087365.2 39536686.77 538084807.1 484837358.9 218816093.1 550550685.6 402418489.4 529127548.2 480269655.5 581685604.7
deoxyuridine (2) 26337879.46 25885657.56 26195307.73 94746810.76 80396197.45 49540443.12 90975954.58 63477352.33 87710263.3 77699433.3 91104888.4
DIAMINOPIMELATE 3001308.569 4350378.16 4408355.931 73563922 66188164.88 12642984.48 77594830.11 27507108.27 67356581.37 42263828.77 63845957.22
Dihydrothymine (1) 231418353.5 203843147.3 195536491.1 2404938407 2447758582 489342002.4 2702545443 1965906574 2463679791 2365743898 2893816021
Dihydrothymine (2) 9270346.542 8827302.485 8693980.159 93342824.03 82195960.28 20661248.09 95535540.45 50380315.07 91751639.03 82356201.22 96566406.7
Dihydrothymine (3) 24132747.99 20258625.87 20757733.12 87771319.02 73588954.84 40118193.79 56311483.47 73290322.65 94776147.97 50973796.92 55591334.09
Dihydroxymethylfuratrizine 15857273.46 9191184.992 10245451.35 45141922.07 60681637.17 38285251.96 62422720.01 54700751.7 51260373.74 54697076.43 59258375.24
dimethylformamide 13259707.53 2563076.241 3223880.434 119558174.4 81593788.38 111349152.3 97410280.09 98372866.77 82333235.17 65605814.72 70532083.63
dimethylglicine 54415927.11 56401647.67 43754342.86 293405605.5 274355541.2 211760631 314201516.1 251891189.6 266737364.9 276987828.7 267081217
"DL-2,6-Diaminopimelic acid" 337027.3036 542362.9521 554698.1968 142470671.6 108655426.3 95161890.02 134066600.1 96249504.42 110638465.5 98637070.3 105561533.1
DL-Atenolol 368214.1652 268595.8355 291115.1825 5983536.534 4040482.355 443666.3083 4716454.731 4627170.247 7340609.432 7925182.143 7929610.636
DL-Carbidopa 9285627.131 8734402.782 8134524.502 73125748.7 68879347 21770506.78 78938384.82 58474452.95 74900205.82 79900064.51 91772856.64
DL-Stachydrine 9130175.557 6784072.757 6720858.432 2694287112 2865544653 2326581379 2653021987 2809528112 2704853941 2974709173 2865250706
Ectoine 302240887.5 290823425.4 290407107.8 5629371105 5013861581 1255293433 5771954103 3711114407 5304557515 5065777577 5430566773
EDDA 3531495.476 3867114.376 2681763.239 21636859.38 22482345.13 4476261.006 29343223.76 7168789.404 17964260.02 20700289.19 35238630.87
eniluracil 1398223.886 1586249.639 1359589.307 47040342.58 36834457.02 10752543.12 47240004.65 18593625.34 44841667.22 35015340.34 48757242.12
Enobosarm 151669.334 128310.728 129987.2489 2930269.147 854451.2371 7175344.134 838972.6145 5100030.247 2918182.715 2748264.098 1186380.028
entadamide A 110495.2072 89864.74368 86147.49339 1736739.708 10947105.35 3801670.523 572763.2311 3116357.726 902220.3045 9139629.711 8631499.984
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) 150609.7613 114942.6658 109431.2129 53398291.28 34820428.8 36799316.57 42281074.52 30961484.01 32848491.39 34972726.69 32173175.43
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) 159700.4276 125322.0555 121107.3638 152647859.7 112506725.3 92669629.42 127946150.3 90171837.64 110106973.1 90500310.78 96235645.17
Ethylenediaminetetraacetic acid 9818148.865 7892016.353 5508816.464 52398344.54 50940588.24 14112938.14 54804913.56 23391054.14 53336207.41 65049231.2 60310002.65
fagomine 2245954.875 8552914.373 6611293.679 65463804.16 67327199.99 67361910.09 99634477.39 62726589.11 74653028.61 61313502.24 78125642.68
Fasoracetam 2130217.68 593099.0348 548632.0637 39394970.62 41468978.19 7791687.924 40695462.93 24603700.14 42258810.61 40538161.79 44420991.42
Fomepizole (1) 72885353.36 45982339.48 39955481.7 313484288.8 281331399.5 97932989.57 300575484.6 352265961.4 295550566.9 332989442.4 301692666.1
Fomepizole (2) 19082907.33 21423276.79 20502004.58 72672172.55 74271752.22 37964150.56 81540865.69 71302486.52 65752692.63 65246514.66 83205000.37
Formiminoglutamic Acid 3916507.668 3054018.813 2612778.841 156723503.9 130738951.8 81863358.43 122503065.5 101411824.2 130574939.7 80562749.34 91934348.4
Fructoselysine 339687.5116 202584.7488 254662.4448 74566537.68 47968932.81 34497574.85 58319989.46 35972763.51 46877781.55 38155636.76 38041997.11
fructosylglycine (1) 481714.5665 189695.3789 331430.9341 11107413.61 10904889.57 11308011.63 12067747.06 10804847.66 12987716.14 10367397.74 11181552.07
fructosylglycine (2) 161579.5481 1183153.044 1566283.762 8440810.4 8355705.452 6897977.673 7109654.183 8616512.829 7761003.647 6294737.625 8192014.964
Fumarylacetoacetic acid (1) 18720115.44 13649275.21 13175408 60085590.18 56454077.62 37097219.36 60616895 56704186.43 52078273.44 51732698.29 54845173.88
Fumarylacetoacetic acid (2) 5426043.999 3738715.886 3177200.623 16221806.82 14533361.51 11022248.08 15772607.52 15659858.62 15271938.18 14414060.46 16237714.77
gamma-Glu-gln 1337004.245 514509.5399 175039.8843 584060350.6 676763538.2 427242777.2 807170572.5 502303002.9 559269261.8 470672593.3 524212986.5
gamma-glutamyltyramine 271931.7186 256272.9269 222135.4477 17364578.13 12181814.48 13968978.77 12844320.78 15128929.6 13911307.11 17896171.37 16748831.65
GAMMA-L-GLU-D-ALA 5891094.695 5825561.983 4775353.554 28815940.16 50196828.53 28580138.76 47019587.87 26426896.75 45032913.86 28912519.31 44453995.09
Glu-Glu 1022576.179 655777.7707 740888.0214 5605307.17 4368583.246 4205704.471 6447895.13 4937449.361 6243953.385 5692663.343 6844409.091
glutamate 30439443.11 11987120.04 10468260.02 90556899.88 76131341.25 72545992.54 83742455.66 72058057.23 93575646.63 100393951.7 86701547.32
Glutamate degenerate 24015264.42 18864407.78 17571783.92 95844335.99 99145990.39 53451441.74 81522029.36 70870151.06 99359519.56 82713066.81 101853591.3
glutamine 55352807.23 10067926.38 10067815.54 7183094153 7194277671 5718101375 8127415630 6525178987 6656497055 6675729191 7067593884
Glutamine 12538151.2 9720653.917 8954749.487 83297842.57 60182065.7 49146905.54 97491755.5 99307118.5 112212310.5 19675778.02 19654747.34
glutamine (tail) 7397068.867 5010543.783 5966047.738 198293036.9 207741161.9 97510807.2 409133466.1 157905181.4 227413659 206854920.5 300962827.2
Glutamyl-alanine 26944345.54 18346878.5 19127475.49 265069243.1 239228593.2 169593820.4 279701803.6 218472452.2 234409763.7 178806850.5 201805979.8
Gly-l-pro (1) 228165536.7 219661448.1 239089458.6 4292262627 4169894408 1031881049 4598048208 2789674124 4156233341 3879621602 4489112340
Gly-l-pro (2) 9286071.808 7736875.866 7535575.596 128287211.8 110808405.2 27603453.54 129191301.8 79524848.67 114143950.7 99136208.65 127134721.7
Gly-l-pro (3) 5133685.769 5636906.133 12015947.33 72130798.62 58895692.17 7798470.461 53866334.51 29062387.2 105868071.5 38640074.15 48585207.08
Glycerol 3-Phosphate 178597.2443 151346.4732 154216.682 8580627.642 11014639.34 8638333.507 13306982.26 9176734.143 12305548.82 8288882.721 10826192.75
Glycerophosphocholine 43942402.99 14058970.31 16306087.95 1190042560 1014295174 979795045 1115055533 1222803138 1216382115 1229072272 1067414107
GNK 215535.6467 181122.1186 181564.0739 12935154.34 19513219.46 12646762.29 17688525.87 14199012.34 17728477.42 11636508.87 16059809.71
Golotimod 311821.4319 267142.7304 262720.1813 35642554.74 49035381.59 31121791.85 49428596.99 34882014.64 44306339.49 34369521.97 41434422.95
GSSG 145616.0423 108803.3264 124742.7858 3017106.091 3824937.293 2732794.693 2887305.028 3126894.639 3837162.467 3813215.571 2717460.493
guanidinoacetate 618098.3775 120163.952 128564.8531 63247977.67 35064838.57 34353023.77 62758996.43 30762962.08 41242785.75 28018843.19 44550911.01
GUANIDINOSUCCINATE 136726.5325 117082.952 112076.9147 19550671.47 16355473.91 16312874.85 18516193.54 12493363.83 13663135.28 16103620.42 11868156.68
guanine 637197.7571 714251.758 547527.726 92587747.39 137778691.4 66164471.08 181873570.9 113879015.5 73179645.2 129244440 174241305.9
HC Blue 1 3692829.145 3202602.277 3981938.689 76711100.72 50327934.42 36106225.82 77225302.19 50010542.11 70635957.25 47729786.56 88676981.51
HC blue 2 (1) 675037.5116 248227.7697 252616.3862 107000255.9 84889810.87 78755377.71 84137454.97 85258283.4 88045816.8 101534882.1 79676261.7
HC blue 2 (2) 581614.6289 1342671.958 356237.8842 19705074.7 33673348.76 732262.5599 35680580.15 18469990.11 12397980.4 2614686.29 25918982.36
hercynine (RT = 6.761) 6007659.787 4016638.618 4448577.547 65225237.71 63182039.52 18986402.85 57935151.13 63071903.25 81729871.27 40406583.01 52697028.16
hercynine (RT = 8.876) 6558521.248 4521375.838 4969442.927 50278720.15 36730045.05 26877549.16 45325552.52 52816596.82 50017695.01 27698604.55 30905482.01
Heterodendrin 408251.6396 545621.4811 1348577.551 12624667.74 11158905.06 8360137.92 11987103.19 9720241.959 10610127.03 10391979.28 10426354.24
Hexamethylenetetramine 16619000.57 1560865.532 2023374.838 548430711.6 633730859.1 20918445.9 375320030.8 2647824932 484939737.9 1449841841 628647447
histidine 80447750.19 95091449.92 56212427.92 2734350385 2206363582 1589130106 3241154132 1878425667 2155538830 1847897843 2465295267
histidinol 24340062.18 3579129.682 8901646.53 167781030 168206552.2 18716768.38 157164739.4 98539799.8 171965355.7 130147311.4 147417766.5
Hnv 436090.0843 443514.8417 593194.6812 66452150.21 62314334.58 48452477.04 79783496.9 59520416.24 63807627.87 56410887.08 63647391.56
Homo-L-arginine 541900.5462 186684.9106 474523.9118 798666395.3 1099600375 1047290636 1085469664 1036387191 1150773023 1006449830 1421937222
homocitrulline 298008.7072 245452.3732 259365.0361 46806048.93 43661211.97 66910038.08 36833061.72 57316469.02 46314825.73 64500925.77 47778349.03
Hopantenic acid (1) 3119427.357 2726248.996 2715254.172 95509841.72 88584251.06 48161268.46 113991679.8 56421282.5 87395608.73 71352847.75 86139587.13
Hopantenic acid (2) 1629070.078 2404729.491 2036152.496 17260367.42 14986111.59 5873896.876 22723206.59 11555207.32 22803818.22 5765941.091 6275768.1
hydroxyacetone phosphate 222453.2537 191002.9028 185237.6335 20380145.79 19555043.43 17370129.81 18355133.57 25617754.45 25767517.35 24199532.27 20111506.74
hydroxyproline (tail) 3901339.622 2219536.536 2297480.02 23411390.26 21687368.42 15598904.53 29486110.46 27120740.73 22981026.1 21381848.55 16809345.47
hydroxyproline/5-aminolevulinic acid 12324794.33 13148466.72 12727253.94 66866705.24 62068403.29 50087639.05 73291563.11 49595427 65755468.02 47220125.25 59993307.79
hypoxanthine 14445894.36 13949008.5 12834962.36 916349293.4 1346494830 869868725.1 1692364081 1161664959 842134345.3 1287333562 1643230298
Imidazol-4-one-5-propionic acid 20230288.34 19339257.31 18327988.34 90577892.49 82315058.65 33579261.14 99041868.15 55752233.33 87265419.59 65880966.09 86861932.87
Imidazole-4-acetaldehyde (1) 376796012.9 318536432 298817386.8 3609014615 3772286232 728923304.1 4040341841 3281419993 3723445024 3589987420 4371794514
Imidazole-4-acetaldehyde (2) 38940786.47 30656188.76 30756237.44 184338437.5 187269372.5 66550360.74 175869836.1 163021732.8 256346285.5 153196633 191145501.4
Imidazole-4-acetate 40087704.33 32311543.61 34658140.78 127464842.4 137166537.7 62057437.2 126939199.9 95305817.82 124412676.1 108597990.5 133859539.5
Imidazoleacetic acid riboside 11047707.04 9047233.891 8686063.902 161330101.7 163125353.4 114215903.8 107737843.5 158748587.6 119753454.8 193904648.4 139845544
Imidazolelactate 112565342.4 81944903.28 95190418.48 3288632847 3010049488 598040158.7 3448512520 1572902209 3171369753 2567913540 3252210617
inosine 425522.9954 412788.7492 336580.5903 25635433.37 29335406.61 27734768.72 34224604 29339747.87 23732335.03 33404427.54 40985312.25
isoleucine 10995038.26 3191812.21 6959667.301 1002795652 922797504.8 725141662.5 1203572063 846190769.3 997080050.7 863125413.6 1015179764
Isosorbide 5-nitrate 169161.9377 104229.0634 117087.1702 27320864.17 23530901.31 18773505.09 27001263.31 19373043.14 19909855.35 19270822.26 20789808.33
kynurenine 2802261.897 486550.7852 490227.503 37506708.25 51081243.42 14616178.43 62544567.74 34618647.66 64490428.25 47195367.95 88580181.56
L-allysine 13014278.7 7416185.107 7822993.349 150319083.7 138596388.1 103945052.5 153257027.1 108481022.9 155355616.2 129299554.9 153269799.6
L-dihydroanticapsin 465806.1336 2601600.327 373468.0721 214044701 260098950.9 217806368.7 259291428.8 157241548.9 173616683.6 161267432 196977727.2
L-Ethionine 178054.4663 128509.1493 136970.3824 41730634.14 59548542.39 47023662.19 61982468.23 37991433.01 45849408.66 44056166.69 45976922.64
L-Lysine lactam 10578634.47 6663506.843 6907165.24 120960304 94800978.91 73203904.61 117261353.5 87480979.69 102664697 78276214.6 97397044.8
L-Prolinamide 22449807.63 9227113.793 9189772.157 66797554.78 44511212.5 45580110.86 56527479.17 48240949.7 68758080.72 41848035.96 55475836.04
Laudanosine 215223.7148 283088.9608 522805.35 3275314.124 2021827.307 3325458.184 2182265.261 2400291.442 1544741.757 4191882.622 2838509.157
lentiginosine 8842480.753 8258642.299 7746243.818 1116023156 1569008023 996833921.7 1365142835 1226989670 1015024856 1352143443 1236565343
leucine 13313217.02 8145436.879 10260112.56 2585984259 2228586091 759833246.7 3131076012 950944649.4 2189526951 1012750149 2364863396
lifibrate 9585858.722 4909789.486 5095882.783 23848459.66 24279297.51 16355493.32 23217231.13 7573759.99 23398377.72 22774757.78 22930348.57
Luciduline 221265.1721 177190.4025 178804.6237 1530348.112 2316586.83 290025.3999 1563030.169 688762.6733 1231331.72 773221.7088 757081.4302
lysine 16066224.5 9092491.107 11052273.82 4541032768 3364920635 2748235617 4452529301 3081076520 3681747047 2838829411 3678748374
Lysine degenerate 2723746.898 316482.9097 793472.9854 32550665.44 41109677.88 8992862.014 15238971.94 13221223.21 19300986.05 14776273.37 17190655.91
Maculosin 311203.5026 205165.8056 193706.5287 9284859.674 8208296.788 1335265.925 12318072.82 10393725.93 4776697.68 6471835.116 10382644.47
Medinoterb acetate 5453590.048 4485159.818 4147854.023 27888582.11 19228074.66 10282561.03 19722206.44 18261038.37 22727307.8 10017921.83 13992956.13
metharbital (1) 42580742.08 36905531.03 35649021.35 166728939.4 147849683.1 66076759.32 143834577.3 84918362.81 155234245.5 111673888 129211522.8
metharbital (2) 15286671.97 9341954.245 6315336.393 51859101.17 59762602.74 15024882.6 78891208.72 26740192.93 54786969.37 34572752.28 67953988.49
methionine 496142.5597 409068.2799 406219.8337 574288352.5 351776863.5 1172105967 545464207.3 435714473 459914553.5 351357932.2 404217701.2
Methionine sulfoxide 12547516.62 2398739.674 1301751.94 5023835290 3748087226 1998328325 4597469266 3725092785 4634304435 3907909236 4255117249
methitural 8502135.926 6286377.001 6590861.469 27674517.65 26023336.42 7607933.33 29570361.38 19410501.84 26558393.29 22629026.82 26163917.73
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate 58095504.47 52762636.82 50261907.71 312856141.7 246209069.4 121738346.1 307408133.2 318523415.2 212232742.3 334585565.1 247222793.8
Methylimidazoleacetic acid 509203835.3 456239299.2 423854456.5 2735341558 2524922613 909530994.2 2785689405 1961187418 2793227806 2582105466 3078018835
MFCD00036904 1178499.389 304234.7637 319949.8116 14009130.12 20150550.83 23873910.04 36372033.46 46131697.29 50320701.93 44349094.1 41864493.53
MFCD00127891 (2) 5286461.937 2732246.665 1521173.885 289196694 250173030.9 217702082.4 231028331.8 225069645.8 210807830 267895321.8 226112049.9
MFCD00127891 (1) 2546053.138 1954148.152 2027852.327 37211688.01 33090231.68 17055943.04 43027264.27 18172721.28 30681195.34 19833412.84 33227480.51
MFCD00215933 172719.0528 138208.2431 149803.2571 28234758.66 20076687.34 42422592.49 24431379.1 26007403.7 25064849.29 23473684.5 17593810.27
MFCD01318772 349635.0343 287973.9647 260439.0479 20771325.01 2620336.143 1581020.135 2577656.059 2506125.321 16553799.04 2395931.309 2643277.296
Midodrine 318166.3952 273184.1591 269719.4609 14240422.67 8677975.497 13639305.57 12418457.13 16355788.89 19450400.84 16665446.99 16286379.32
Mimosine (RT = 2.163) 517710871.7 482948825.1 436235161 3023869337 2707637460 944330433.6 3049762493 1698969573 3002549454 2093638956 2712003965
Mosapride 170845.2268 89289.46819 70792.73138 2584204.66 2363087.126 4842161.024 3375526.203 3811039.186 3260492.153 3673465.367 3168360.793
Muscimol 249208.8696 204440.4182 1437232.423 74660702.5 71367141.76 83566246.83 73381926.27 82312750.32 82041350.49 95298149.57 63161842.3
MW_102.04705@RT_4.869 1900229.751 1429536.317 1088702.609 44756239.18 39598299.44 25068326.39 52617508.32 25546305.75 31242570.87 27856636.26 39799579.76
MW_112.06380@RT_9.852 11432949.8 5529348.695 7194790.397 41355443.44 40717135.61 25225494.88 46954240.4 38981028.77 35559653.82 41697343.51 42507973.02
MW_119.07362@RT_4.865 98434638.63 75774228.55 62208755.37 1826203140 1624329980 1058505647 2168495410 1098259587 1318321439 1188662125 1608648338
MW_123.07983@RT_7.026 52123337.86 20952901.7 23099155.65 128828332.3 126891860.6 92181345.9 160416837.1 125418825.7 117678232.1 93838489.49 115977683.5
MW_138.00668@RT_2.282 411340.9129 324380.2353 306262.387 32360275.67 24199446.58 2557621.261 35201489.16 7516399.75 29910922.51 17686485.2 31462177.14
MW_143.10600@RT_15.220 4896932.167 174776.8621 209660.8583 14089489.84 19794144.26 12055457.69 15121725.52 19791066.57 22749587.14 11504683.46 16208618.1
MW_156.08958@RT_2.615 21022185.89 17534719.74 17665546.58 126711751.2 118834167.3 18311956.77 134968196.7 88253145.21 124408902.9 111983305 132231650.7
MW_157.08528@RT_14.670 17473050.85 12912617.11 14557755.8 120143578.6 99357125.4 52418775.88 131494200.9 78219403.19 126951699.3 108187424.3 150443669.7
MW_168.12646@RT_2.542 5605609.633 5124409.047 5519188.596 102325256.7 63041089.59 14669127.83 72082842.87 38368837.5 90702935.52 38169740.22 40016631.09
MW_170.03291@RT_2.283 1057159.85 353741.7508 349375.965 262668847.1 212163179 31902626.79 278768773.3 70887311.09 247766262.2 152691580.5 264830614.9
MW_172.07373@RT_1.972 201913.6548 266171.7022 146507.3152 9512503.9 7317927.415 4973368.886 11981918.36 5383562.641 12076758.21 3014734.302 4228052.813
MW_174.13701@RT_11.699 316631.3857 210443.0991 206551.1178 631081154.4 529859674.4 471801910 566878696.4 467503503.6 483683304.7 501683592.9 474679373.3
MW_182.06938@RT_2.194 88139108.18 79366567.94 74484759.01 855544465.2 739007386.1 214978039.9 830361463.1 336778093.3 793756313.2 537557677 769548030
MW_182.10569@RT_2.096 7125778.145 5711880.363 4292043.766 45710988.23 28268227.46 10035164.91 38725410.96 16946392.87 38038178.58 17314639.01 15595173.27
MW_184.04857@RT_2.279 14514509.6 14504460.51 13440435.14 2703138429 2175980440 320212198.8 2891668105 762380146.5 2553568900 1576513514 2670941328
MW_190.13186@RT_12.889 1305313.516 267559.7624 330853.0995 221223585.6 182023069.1 167162568.2 266844676.9 112006724.4 155684984.8 145467188.1 160052226.4
MW_192.14765@RT_5.742 270948.8883 222368.1756 214709.885 207786976.3 126120895.5 136248430 188577915.8 134413443.8 176068905.5 132912261 100585728.8
MW_196.04854@RT_2.020 4558006.334 4160863.484 3644825.016 255106479 198714734.4 45962617.14 283173951.2 85814597.22 234179928.9 123504870.1 220875350.4
MW_201.11156@RT_6.917 18051652.56 15765270.36 17114621.45 967835084 920927811.7 64959151.04 1129600222 366074393.1 1072467988 704211537.6 1043676536
MW_202.04554@RT_10.888 106544.3231 85477.7164 85407.15017 1407877.559 4252317.774 4630172.105 5054628.743 2752042.103 3442804.767 3097286.967 4337279.203
MW_203.12715@RT_9.480 264804.8197 181874.0265 188462.0582 21468069.37 19651004.97 18786772.58 14833697.96 15966984.72 18131908.52 15748181.96 16724277.34
MW_214.00900@RT_12.421 1677704.144 642060.238 935496.4112 89370352.77 111360125.7 92791165.72 128687129.9 117025934.5 106267914 111564344.8 115738147.5
MW_215.04261@RT_1.974 5376068.563 6794300.752 14735593.33 122216820.2 127020910.9 53047231.61 107158933.7 76568069.14 116650141.4 140328020.8 119875975.7
MW_216.06114@RT_6.638 367843.4988 371771.8138 359779.3447 21807553.15 24362240.19 32135328.12 18057111.7 23839434.51 16166221.27 23608885.47 14759953.95
MW_216.09981@RT_1.970 2089083.42 2175061.765 2016141.144 80017940.01 55736005.24 34577446.12 97522707.96 34707942.76 98645156.29 25616969.89 32629236.99
MW_218.16307@RT_5.460 287782.3319 243981.7202 221586.235 104926000.2 88463897.55 63723986.59 105350826 85442688.23 93577666.06 91622555.9 89080554.46
MW_225.07499@RT_4.711 432589.1504 379038.1176 498154.7837 128425518.4 84155652.29 102725042.3 120167602.5 95898397.42 107535079.2 108019944.5 100609448.2
MW_226.05853@RT_2.614 20753047.91 13448618.3 20061485.02 107664576.7 98051030.84 48207659.29 101996308.3 49888580.49 96951015.85 92900399.78 98468863.8
MW_229.10628@RT_5.543 6043476.424 4967030.544 4776231.182 50588528.11 50297273.76 12869473.63 56966931.21 25281831.98 51415490.47 36334055.07 58956935.36
MW_230.09040@RT_10.434 12121141.73 4166584.778 4759820.523 50928947.84 45334841.56 33994246.48 52026146.87 39431604.11 45638767.41 43471445.92 47839687.73
MW_230.13792@RT_8.627 269607.0902 212208.0292 215959.824 11943986.36 17767793.4 16528820 11082595.18 19593475.19 15612272.22 18641129.82 17921162.83
MW_231.11079@RT_6.874 1688888.105 1608380.688 3758910.495 19004821.32 18102548.45 17774495.43 16423027.93 16015973.25 17291677.54 19092505.77 14358429.43
MW_234.08527@RT_10.478 6876507.479 4880335.454 7102506.196 100428217.5 90102501.24 66186037.46 124302688.9 72321609.58 88640297.48 65020155.64 84210029.22
MW_234.15798@RT_5.951 1109368.189 244363.7735 199249.8664 770598755.2 503276449 286936726.8 819042915.6 289581404.6 342296364.8 324722415.1 366717125.7
MW_237.03086@RT_11.836 136197.9336 103784.1337 116674.7111 10200424.67 9293437.514 8086035.552 9166661.832 7731634.014 8024497.214 8814730.076 7821717.244
MW_245.17390@RT_13.879 238982.6234 171478.6968 212518.0687 67661747.1 60200679.35 59154790.53 54248194.97 63138698.06 59382264.1 70565719.05 68856956.03
MW_248.06443@RT_4.053 1342647.983 443390.9516 1066273.95 56988727.52 40542759.7 4547749.446 36059413.77 5433703.878 38164030.9 17563619.78 18124593.71
MW_248.10026@RT_9.781 (1) 104018607.7 94307192.75 87609616.42 501887942.4 447235148.4 110416395 516913635.8 185928539.8 522524658.2 465467110.1 592003616.7
MW_248.10026@RT_9.781 (2) 7165109.239 5960432.401 5581666.208 201817552.7 155903459.4 152903364.4 177096054.9 160363945.3 157867146.7 148377846 141976342.5
MW_248.10085@RT_8.016 (1) 10776667.31 6977020.132 6484980.5 155127578.2 147180503.1 25750568.26 177827417.7 62142485.98 143948533 118559358.8 161255113.4
MW_248.10085@RT_8.016 (2) 9550116.919 14055543.64 13447780.42 165340982.1 131582830.8 25750568.26 198484771 46036225.91 159768077.1 73810491.17 153456302.7
MW_248.10085@RT_8.016 (3) 11975505.83 9283030.732 8226093.773 46207569.12 51617908.97 18662507.56 56736028.79 29284255.59 51350559.02 44830636.27 46965823.61
MW_248.13723@RT_10.001 (1) 233800.0897 192010.1673 207272.4986 110400147.7 71012632.64 10009612.73 103721863.2 22189308.52 86419162.98 45191818.4 80142752.36
MW_248.13723@RT_10.001 (2) 286231.8583 234595.5867 232021.6501 78720865.75 54694251.19 9074802.227 66603229.84 21452138.71 58339297.61 41399801.25 60657202.23
MW_249.03070@RT_13.154 164333.6668 127457.5775 159219.8602 32761071.19 37851705.13 32952752.64 26523626.34 30647029.74 28062263.42 28731379.1 28880506.03
MW_255.02291@RT_12.423 137425.9218 110919.4459 129980.4749 20068524.25 20735263.99 15793134.22 20924833.09 20134270.18 20056666.26 18636912.65 20353341.17
MW_256.06953@RT_2.166 6718430.752 5808375.78 5595102.843 63286229.48 110159303.8 18038619.16 42541450.49 32195305.65 112575108.4 40275529.66 60458608.63
MW_259.16439@RT_13.838 213999.9157 153552.6983 190301.9062 38090243.86 25336111.03 20859109.89 22279514.34 23379615.4 22123078.4 37428244.2 40761131.15
MW_260.13721@RT_6.892 1210556.953 192806.3321 561384.9195 130820359.9 106999427.6 98318766.29 117871665.7 83202605.66 104543730.2 88835954.96 91033727.03
MW_265.11615@RT_9.534 1488724.685 5060452.66 483831.0749 13815657.28 11132839.41 8230986.551 7287303.345 10468350.05 9443669.215 11746979.27 9175018.971
MW_273.03346@RT_12.439 138577.2093 111848.675 131069.3881 4285376.607 6972524.273 4237725.864 7241372.049 6850736.259 6091346.351 5807200.884 6959593.962
MW_275.13687@RT_8.237 302857.2623 259462.9737 255167.563 43644282.65 33491130.44 24192642.08 28351228.21 27245997.26 23093997.99 23944399.71 26827019.62
MW_276.14328@RT_10.113 255398.3312 215891.7936 219986.0716 76998568.69 48436867.18 6549393.872 71154771.34 20520555.13 68137736.34 40372590.82 68038260.3
MW_289.12743@RT_7.045 678917.227 1188935.109 254167.512 25728087.44 21059447.63 10924531.08 20539014.39 19024278 23863698.47 20869447.78 29998205.78
MW_296.04943@RT_12.425 135704.3152 109529.8998 128352.1413 23708845.22 24858145.61 19513525.48 24458325.06 23081502.85 23199474.63 23480947.73 25295238.4
MW_296.20981@RT_1.936 290169.2599 185969.0673 206308.3247 50367208.92 46581354.29 7707002.257 53671633.35 29663165.99 55825373.23 47749734.06 59099536.02
MW_297.04530@RT_10.230 371695.8301 953515.8406 291167.7946 44875618.36 41636614.74 39323866.32 47064665.69 35504122.41 43620607.86 30945732.66 34028574.97
MW_299.11162@RT_2.516 1033139.855 2452118.005 2726124.197 26803286.66 21736369.12 5977971.574 23075788.18 11150863.21 25415530.83 9635996.558 27306135.11
MW_300.05936@RT_12.340 1287012.498 922527.5937 789181.6578 5265100.395 6527944.223 3277219.676 5108082.139 2273541.024 4877314.074 4574963.985 4599220.27
MW_301.11732@RT_5.003 354126.5444 438670.1005 358505.6802 37047283.4 45261347.26 26681352.98 76742889.12 30372395.86 28378476.86 37202927.03 56557333.08
MW_303.15422@RT_11.640 164477.6227 132103.0664 131039.7766 222492322.1 139775730.6 124563912.2 192339307.4 120710233.1 175784553.4 130384263.6 160253605.1
MW_303.17938@RT_10.309 198705.5647 175142.0158 165704.3426 20302810.5 18981411.02 13581746.13 16092802.29 14505368.54 15492127.08 17620206.04 14383447.46
MW_310.18897@RT_1.849 3647612.701 47502.20432 128913.2496 40919853.48 35401690.11 4571901.188 45887996.65 14773917.69 41360679.79 23307959.82 39908903.99
MW_317.19505@RT_10.542 146377.1657 116899.2601 126318.4441 9208203.902 8589203.98 6632300.98 7810706.035 7508217.459 8158541.151 8438554.237 6887537.504
MW_318.10622@RT_11.197 1286959.094 244407.9395 1220777.826 18800169.96 17832200.18 14616306.11 18354446.98 16593046.97 19176082.57 18634300.25 18112273.4
MW_321.06957@RT_13.811 150271.1104 110475.4723 146868.2352 13244605.71 12404581.77 12315874.82 14181112.33 14470731.79 14341484.39 16495927.95 16552291.37
MW_323.22076@RT_1.977 3066297.079 217160.9835 228378.2921 10566809.22 14230972.75 630819.6656 13258605.01 3413402.765 5410240.182 6814328.455 5247110.616
MW_324.15331@RT_13.690 183419.2455 141929.7804 165968.4164 5784973.245 5273840.051 3766809.809 4382110.711 5583271.263 5022287.508 6405630.319 5148641.879
MW_331.18574@RT_9.885 171077.8184 123473.8188 131603.5182 21481335.27 16520931.31 11377556.21 20190976.64 10272068.72 14041620.02 11683425.41 14152543.23
MW_349.14851@RT_11.447 177474.4556 144498.0112 143360.2104 25972895.38 22792923.51 25216508.42 13684234.84 23589523.66 22097087.48 30451659.16 22328490.86
MW_350.15117@RT_8.553 254239.4699 243979.4345 236734.8314 9877952.162 7825842.806 7510286.317 7756229.656 6122615.831 6810936.126 7611675.564 3673198.648
MW_357.19331@RT_14.070 261103.55 257703.5114 242802.1545 257396135.5 210220338.1 241677288.8 268867337.7 201692583.8 224429274.5 201459673.1 271609953.3
MW_368.24245@RT_12.683 206019.0398 161696.7861 183129.2178 7054400.225 7119775.625 5472100.695 5923822.147 6958121.909 6987953.496 7964780.656 6212050.032
MW_368.34420@RT_1.924 205439.0862 95012.82824 121114.3008 3227009.167 3583159.84 1553770.344 4065107.493 1962671.118 5610643.03 2153839.708 3255715.422
MW_374.10730@RT_11.416 200864.7873 163542.1965 162588.248 16604375.59 14403769.15 11162086.9 15356051.07 13881606.31 13727626.46 14282072.92 12991390.92
MW_377.13226@RT_7.361 574129.7099 412340.9659 2192859.743 6459161.406 4415171.502 3258419.963 5746534.561 4229248.608 7461573.359 9252366.108 6664031.703
MW_377.14332@RT_11.076 198261.8316 156879.221 156751.5282 5456511.069 4358007.186 3893642.83 3995922.734 3948923.048 4465530.438 2814565.409 2899130.177
MW_385.19950@RT_14.698 252531.4885 214466.3982 245871.6829 94668724.03 53440958.05 51914794.15 89553348.28 49183750.17 79735791.84 57071640.43 97257968.91
MW_394.13506@RT_6.603 270062.7206 238573.486 235183.8225 4194255.401 9467887.324 3645625.225 14508941.27 7054203.983 2330295.961 8741557.299 13111383.26
MW_398.24318@RT_1.731 6957204.25 6060053.345 6966748.034 178362093.1 33491916.8 26142956.4 37202938.36 26244238.43 24888480.29 32300595.54 23424271.71
MW_404.15447@RT_11.236 205537.4457 172720.2817 173141.7357 12909062.94 16923023.46 8393583.325 18292434.98 10856089.64 13333112.59 9666013.813 11075660.1
MW_406.02362@RT_12.452 91575.85725 72853.80705 82768.01514 1502682.723 1813052.596 1429249.824 1992537.958 1850268.454 1833505.049 1910908.314 2219131.737
MW_412.13438@RT_6.720 300445.127 247394.5844 191255.6722 11427135.95 11877405.4 9587299.158 9375186.387 9941628.09 9390272.548 11483366.9 8103201.112
MW_421.21755@RT_10.392 178787.9588 148261.7156 151390.6301 2893613.441 3211435.519 3709807.975 1518206.563 3164888.557 3028274.343 3596486.496 2734563.71
MW_448.34116@RT_1.759 28386003.32 17696071.05 15435391.13 123174728.4 142863292.3 39496628.81 45080997.6 179828546.9 127420434.3 42492963.03 33182052
MW_449.13409@RT_4.634 302753.2512 276540.3725 242737.6217 35393584.27 37986511.89 41215605.02 39222663.07 27004504.67 29327366.04 28891699.68 31326508.56
MW_454.18162@RT_5.214 279085.4067 228807.9159 234285.8396 9106177.258 5926384.082 10966015.86 1809319.992 9343444.631 7159753.305 10399150.19 5149793.005
MW_467.30117@RT_1.989 412201.3586 315346.9554 297754.9578 2805558.933 4043809.658 5601364.028 7833376.89 6076960.823 6734952.493 6748629.643 7482146.944
MW_486.17144@RT_6.476 315091.2636 259955.4523 248911.2844 167299507.2 354626251.7 110245081.8 548159927.3 241618744.2 99562638.01 306464827 531891750.3
MW_486.20679@RT_13.608 191255.3917 147993.389 168221.9583 3491039.926 3731943.784 2532555.024 2589179.631 3905304.034 3442126.377 4391245.275 3090722.857
MW_493.19609@RT_4.626 245305.6699 224066.6981 196678.0362 7045632.14 1935908.027 4610387.512 896430.7256 8839805.192 4273682.617 3077589.148 9739801.34
MW_494.19230@RT_4.615 248972.1835 227415.7589 199617.7265 8012436.568 1935908.027 22673238.67 900738.0535 8391940.335 8633875.195 13648709.87 9739801.34
MW_519.33305@RT_1.876 363418.174 277371.1198 259273.9902 640210.7223 2342921.465 5848000.17 3297457.014 10453505.69 10852255.93 7905666.241 5751636.477
MW_531.37766@RT_1.726 180195.0117 81562.13249 81845.80369 5369685.089 2312119.061 1486430.66 2225538.741 834799.7291 1926614.902 1300737.618 548553.561
MW_543.33299@RT_1.865 307580.4558 214088.4415 215786.7742 2688306.844 6714324.859 6647419.911 6686567.864 14191528.87 12092359.46 8546267.719 5191214.701
MW_567.33266@RT_1.833 334605.8872 186122.3038 215442.1045 582379.6539 563607.6027 1987210.212 928577.0287 2875967.519 3312446.04 1690578.633 692611.2715
MW_584.26375@RT_1.956 304629.1527 243948.75 246171.146 9225530.734 6280762.896 6329602.11 7191918.8 4399906.896 4987728.078 6347985.925 1999249.104
MW_729.53081@RT_1.720 122457.0186 51296.94145 55620.81333 1455019.556 1055073.713 823195.3648 1290144.057 204014.2281 807646.4967 207029.6932 244539.0614
MW_805.56206@RT_1.712 160797.5419 72782.20573 73035.34055 487166.0712 1010679.37 1021741.746 1427622.369 2066547.215 4312984.459 2097134.22 3076620.536
MW_83.03722@RT_9.319 3438233.269 2331346.625 2638705.911 278483056.7 262564476.8 208554118.6 296092385 237125953.4 247550977.3 248983239.4 267984729.7
N-(2-Cyanoethyl)-L-glutamine (1) 6463545.517 5043321.083 5629914.615 60457176.49 47133898.48 8424261.348 69217474.02 28396108.04 60622689.38 32919383.74 53777261.94
N-(2-Cyanoethyl)-L-glutamine (2) 2199176.523 2241149.383 1693426.749 31101902.23 21022434.93 3284576.467 37238278.52 8103165.419 24504207.16 10597220.21 20443087.6
N-(3-Carboxypropyl)-L-glutamine 43897905.1 31442597.77 50288340.86 486915239.1 412546342.7 149749252.5 552670734.8 350671970.1 539596939.2 492385435.5 751078450.8
N-(4-Amino-1-carboxybutyl)glutamic acid 2214130.615 2196786.982 4590088.886 26983547.28 25122062.22 6793519.708 31389422.57 9627897.597 26570744.75 24376148.97 29095583.35
N-(4-Oxobutyl)-L-glutamine 5740037.346 1802649.466 3243549.906 96479859.3 90705832.67 11754173.72 99666061.5 37627278.02 104330558.8 80571425.98 110516170.6
N-Acetyl-1-aspartylglutamic acid 875175.2467 824653.6136 316371.5481 104228852.4 89076349.84 76872456.68 80889796.03 89513716.31 85672721.75 101738095.3 82679592.92
N-Acetyl-6-oxo-L-norleucine 20872949.13 16174665.58 16622531.14 68515877.27 65803232.2 62240325.07 69524579.64 29796485.84 68065362.07 69325263.36 66168882.34
N-Acetyl-b-D-glucosamine 11866423.01 8959884.765 8005773.71 70068965.83 32515285.36 19830130.12 35913858.54 28167823.83 28357750.6 36498625.51 24266185.97
N-Acetyl-D-quinovosamine 11610978.93 11012592.53 10543326.57 36097267.51 43420864.74 20161825.85 39181291.31 24938201.36 35300528.37 41583418.3 45732324.72
N-Acetyl-L-glutamic acid 13807967.62 19481900.5 18276713.41 132576197.2 131252406 50964273.58 120896351.6 87782344.62 123808729 147176019.4 129417799.3
N-Acetyl-L-histidine 2281225.542 381757.4709 2809272.348 41308601 32848810.61 37523465.01 40772769.78 40471672.94 42263704.38 47845610.05 41449056.7
N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (1) 121344476.3 129147689.1 111584991 662981000 753023818.9 271964106.7 679784317.5 486474790.9 657582574.4 1094157556 801464316.1
N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (2) 127452500.7 127306860.9 105454714.4 526768016.1 595708426.2 313189019.3 499074223 442984223.4 547209546.4 739605205.7 561051014.3
N-Acetylleucylleucine 3576615.953 216790.2545 198317.3263 8336383.171 8202935.874 7435868.032 6621988.443 6806310.797 5303839.073 9437291.41 9108266.06
N-acetyllysine 11721292.01 21614277.25 8834781.787 140081197.4 131509798.6 108158569.8 140474547.9 96619250.66 107655363.4 101163049.1 107054952.9
N-ACETYLPUTRESCINE 13811791.34 10830145.13 11176872.57 71839683.89 57576127.93 43997530.98 65718730.75 62728250.65 63668060.86 55617613.79 60150628.68
N-Benzylformamide 12155535.51 10422500.96 8934107.527 146293925.1 127369209.5 92297789.68 168392851.7 87821961.78 96940018.4 91624968.8 104097506.9
"N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 85678729.12 234038.1905 1177629.965 29984598.58 27842039.57 324985.9366 30866904.57 33328637.43 31795349.58 741541.9873 237417.9618
N-glycoloyl-D-mannosaminolactone (1) 9959511.869 8448441.23 7281091.373 51078422.84 57135807.76 21401051.11 50245014.48 47782293.11 47514755.64 68363966.16 48700484.16
N-glycoloyl-D-mannosaminolactone (2) 17383477.13 12972235.52 11097887.46 57540296 69894571.36 50498779.75 74667810.98 38346492.54 71874140.05 63528826.17 79196518.58
N-Glycosyl-L-asparagine 6391213.363 5370546.206 2216820.765 28479667.02 27005645.33 20411829.76 61666568.97 17649798.27 26328830.05 28120880.95 28590284.39
N-Methylglutamine 8751694.864 4490654.807 5542513.354 93462201.06 93772760.27 18519672.13 92189835.08 48952594.69 98510330.52 100262551.3 104963262.8
N-Nitrosoproline 1214293.591 179126.7621 925611.9414 10102537.44 7664008.382 580292.8816 12809792.64 1756665.106 9820021.879 3950581.878 9328044.431
N-Propanoylimidazole (1) 32229620.83 26689180.8 42050026.71 238518174.5 301052228.5 84903060.81 353207093 227070551.2 341105340.9 280395256.5 336101418.4
N-Propanoylimidazole (2) 52053850.3 44404790.64 42889420.85 230630483.1 203202191.9 54242902.09 205076310.1 138611973.5 233511256.8 206377282.1 207286698.5
"N,4-Dinitroso-N-methylaniline" 1096740.323 604211.688 946324.0189 56171205.72 49707367.13 10282066.47 58001887.08 28943852.43 52038131.01 46749740.92 55175707.54
"N,N-Dihydroxy-L-valine" 6951261.829 5578053.808 5578221.896 41549302.18 29100289.73 6988754.972 42038660.17 10593187.18 40950302.35 17969242.92 38341231.32
"N,N-DIMETHYLARGININE (RT = 11.881)" 1310043.306 224896.1296 223085.9539 1093581910 834430327.7 643474111.4 1204966953 591672232.4 762580874.9 600946636.9 833025760.3
"N,N-dimethylarginine (RT = 13.597)" 351607.0449 272073.4705 323904.9844 13238405.96 6246832.615 12803625.12 14319171.87 7011429.183 10647555.75 10963610.03 13562278.63
"N,N,N-TRIMETHYLLYSINE" 1359655.248 331502.1235 171389.6819 989779475.2 852558946.4 804561904.3 912386209.2 812231969.6 840910215.6 890918380.6 900537312.9
N(2)-succinyl-L-glutamic acid 12090000.73 2217515.744 6258173.035 32532089.59 34119460.81 18116225.08 32763627.4 32806526.97 32857094.67 23586227.93 24777615.81
N(2)-succinyl-L-ornithine 28937463.45 24315070.72 23266801.84 305946097 279759275.9 105897267.8 331529715.5 200044559.4 276438554.8 280545833.3 395254153.7
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid" 40082352.98 31025469.22 33961341.53 3440353158 3041517049 488350962.3 3737409969 1278576729 3279828443 2558357722 3473589649
N~2~-Acetyl-L-ornithine 9791740.27 4463684.52 4533668.681 705841541 1011916434 549782299.7 1149433066 580507768.1 742649550.5 723974693.8 731250276.8
"N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine" 330293.4037 282783.426 279999.8998 77442106.31 54798513.82 11606364.57 76480426.11 78552010.32 60611487 60641710.3 64944489.68
N6-METHYLLYSINE (1) 2196393.652 688911.7916 2059416.361 1413415343 1319737622 1199245301 1696808986 911723360.1 1075269846 1064823236 1175994377
N6-METHYLLYSINE (2) 550859.1657 150511.6888 416056.0359 32024143.64 38430037.87 18625838.22 27851305.42 23271997.54 27788638.89 19347453.69 20890005.88
NI3400000 (1) 3774957.195 3062529.541 3149652.242 24640305.38 20511543.38 5737262.087 31029163.88 18406733.93 9057694.835 10184439.66 48084293.61
NI3400000 (2) 6095302.658 5212520.778 4823903.653 39828395.69 34943499.95 13493023.83 39294888.14 27966205.48 34562377.78 29270347.61 36836530.55
niacinamide 52908869.19 50453167.97 43413510.17 303267897.6 340595893.6 250035489.3 365718245.7 272911417.3 243629509.1 346691024.2 378160208.7
Nicorandil 1147123.763 1194733.744 1383658.734 16424553.9 11762235.94 2102725.786 3491587.364 1797750.164 16279776.56 6891623.17 16393472.96
nicotianamine 1173845.99 1106251.78 974326.2152 50209442.7 49449123.25 4976813.639 21527794.71 23695437.8 62400825.3 34572653.29 55888284.53
Nicotinuric acid (1) 265482610.9 248972658.1 232094354.9 963057891.7 779841804.7 359829871.9 974845281.5 500474685.1 983010276 638521165.3 1034654121
Nicotinuric acid (2) 31866356.45 29549763.08 28169326.11 121383702.4 113539605.8 56322711.37 142533894.4 81986906.93 134436277.9 98681817.28 135233497.6
Nitrosoguvacoline (1) 25002435.84 23137133.06 20048646.61 296689435.8 290312255.9 50810292.39 301242071.2 156818317.2 314342479.6 320677392.8 357931847.2
Nitrosoguvacoline (2) 3888190.347 3423417.821 4399847.557 96723613.46 91340407.93 67198002.02 105436450.9 81137395.08 68140892.54 82491658.31 96881203.18
Nitrosoguvacoline (RT = 2.722) 55649685.8 49906654.62 48025186.78 2251054642 1939774386 365355823.7 2321632010 1126800443 2114291903 1669705765 2085228323
Nopaline 254256.6166 182684.5905 179856.1574 13157827.52 14411689.51 8797833.122 13194638.7 10958656.8 10951155.61 10859148 9606290.625
"Norspermidine-2,3-dihydroxybenzoate" 232876.2793 204073.7808 202421.8983 13936865.43 11136054.55 4702488.497 14274538.75 8049567.553 11239176.57 7042120.621 9925819.689
NORURON 3297198.984 1433199.218 685187.4228 11528608.94 11237502.44 1114947.45 10985251.86 5052900.228 11530806.65 6668823.484 11572472.3
NPYR 29592067.85 2765189.8 4035923.809 77721611.01 78150421.13 56884802.5 85674929.68 70847285.83 72174922.17 67227522.08 70877949.16
Nudifloramide 3585938.15 13487955.77 14765679.17 216047959.8 191669063.4 166826533.1 229126771.5 154978004.5 157130745.6 181659522.8 190143113.7
O-SUCCINYL-HOMOSERINE 13295561.03 9552721.349 8581390.189 44729547.97 42786006.7 15375679.28 43080897.54 19695042.7 41013279.64 36168530.94 21545875.47
Olaquindox [BAN:INN] 221281.222 168052.321 270982.1908 22003513.96 20494662.59 2261180.27 27693850.36 4450675.942 24050977.58 17517714.21 16472636.31
ornithine 22986827.4 16648627.5 15560838.01 183360773.8 111986799.7 120188556.9 157322584.8 120558565.1 178878801.3 118053907 149471728.3
Orotic acid 465064.2482 366746.0384 346261.9018 51115468.77 43033689.39 6605412.183 54265140.94 14361516.12 50291877.96 31784602.44 54049445.93
Oseltamivir 600699.3125 209514.3949 220336.724 17186740.47 15273534.14 1281352.198 19771809.82 7960635.049 18663618.39 13405826.58 19939559.77
oxiracetam 11043805.91 7828932.348 9401109.909 149072954.4 150655980 36559694.61 164345837.3 89219736.19 144036337.5 136712512 164919164.3
OXOPROLINE/PYROGLUTAMATE 8424216.967 4019672.534 2157926.042 26299070.65 31431951.28 27577402.63 27384906.66 28134528.55 32705308.97 33208256.6 31146045.06
Oxynicotinamide 67521387.12 48978435.2 42425379.14 223017483.1 183942546.2 113149074.6 235624213.4 176593674.1 228118442.1 198525474.1 231852075.9
p-aminobenzoate 5033458.34 6119668.567 5862357.867 1046735536 929089547.9 932002951.1 1027667466 1024042565 1136030205 1090909969 1034174552
Palmitoyl sphingomyelin 222819.8184 103051.1843 110082.4171 351046.0971 874697.8878 899230.8958 2549652.269 808091.3471 5368945.106 1101113.359 4463154.913
Palustrine 414043.5837 326511.5404 308274.6508 7743515.638 25167880.34 2560491.163 19042860.9 3138266.872 6023266.496 6102586.879 10049067.88
PANTOTHENATE 6542746.085 450582.9343 1142355.157 10288097738 12125987909 10152659754 12185704815 7302797848 8116035342 7828829056 9161539979
PC 212093.5878 98090.44617 104783.2054 1039860.12 1659758.306 1623030.191 3323287.111 2878987.199 7199898.724 3570678.668 4903566.39
"PC(20:1(11Z)/18:3(9Z,12Z,15Z))" 162905.3902 73736.28656 73992.73965 422352.0031 554824.6055 757944.5258 1765080.859 1814762.086 3099112.626 1460880.765 2382976.796
pentabamate 758077.6151 282963.1602 363429.6656 34710359.46 26434453.05 23758257.04 33787876.51 26210177.94 33745604.26 30048650.74 32267007.55
phenylalanine 181910813.7 139516331.2 114526357.7 3303196868 2927516567 1885586619 3891242085 1965245438 2338486263 2147345562 2862312688
phosphocholine 23629209.76 515813.7279 252333.6425 308216081.4 298521022 290106116.1 344195594.2 303424085.8 316703467.1 362836582.4 318227583.3
phosphoethanolamine 161975.7653 131490.5733 139779.4974 6890410.132 6700389.036 6338249.394 7588661.089 6685631.695 7831260.507 6862029.028 7683008.788
Picolinamide 22784767.51 24900266.45 24494313.1 157481742.9 139849440.7 42807248.23 154793500 105764988.6 154543402.4 143622789.3 168865899.4
Pipecolate 4903473.812 3676510.219 3861061.926 190147500.5 199328593.2 233208707 211507442.2 221381376.4 199810572.2 216198294.8 189678489.4
Pipecolinic acid (tail) (1) 3305599.94 2233647.015 2920986.041 104283194.3 103495043.9 88503063.23 127752745.2 71038923.53 83089253.48 81695699.17 89401835.75
Pipecolinic acid (tail) (2) 2701625.936 2139629.151 2524297.516 15039736.6 12543004.04 12187549.63 15616093.8 12029576.88 14273034.26 13347980.92 14117697.2
Pipecolinic acid degenate 9035039.212 8965638.898 10352522.01 2100093640 1579140837 1289881707 2087932433 1455925447 1706721674 1359603531 1730163963
Pipecolinic acid degenerate 4456061.352 11319278.81 3594195.573 57376577.09 88141321.84 64409563.04 72144788.64 95258940.96 84130241.15 97251463.81 80052538.85
Piperidine (1) 4154663.86 3492191.111 4878427.562 382850803.3 330497451.5 178689429 847646224.9 240273322.4 292288836.1 257091558.1 318806853.8
Piperidine (2) 4724475.565 3278382.308 3055992.084 310594337.1 273183631.2 232420494.2 370015284.2 256372192.4 307215149.8 258005159.9 305572521.5
Piracetam 18293636.2 9885904.547 12709294.43 441264911.4 327232730.9 372832115.3 429597769 448004678.5 528968820.4 456976581.4 402824900.3
Piracetam (tail) (1) 73109121.15 49018915.41 54118290.7 296950725.7 315733469 92826900.74 303269525.2 134480432.8 222016091.8 271767883.2 288360654.4
Piracetam (tail) (2) 33802497.91 17102984.52 14318095.24 64547291.28 58157701.45 88167954.33 63100855.94 72926269.75 57588181.53 60332143.01 70390799.93
Pirbuterol 14036054.69 14144048.16 14150597.19 63890133.97 62129938.16 53062603.47 60917575.74 55248937.75 56913235.41 64516327.92 51319083.96
Pirbuterol degenerate 18986389.82 19848623.7 18195570.7 64247998.09 61156991.09 54125572.07 56330715.12 95182855.41 58808254.09 62881074.78 52045829.88
porphobilinogen 5854754.866 5119225.781 5024828.953 24593580.36 23265818.53 6615623.912 23831585.46 17381544.28 28987175.02 18423512.86 25594334.73
Pregabalin 327078.6675 261109.1893 519876.2407 1768637410 1593490380 906425911.7 1900390416 1190643608 2030232360 1239085836 1559193787
Pro-Hyp (1) 3119675.858 581443.778 1201162.074 409980991.5 334324372.5 318086267.3 274112560.5 325851263 313388935.3 382513791.9 293468234.5
Pro-Hyp (2) 1236484.475 1059317.304 1041780.302 360408092.2 361349114.3 285850114.9 259227698.9 294278818 336293794 378495868.7 253116175.3
Pro-Hyp (3) 3139163.899 497940.8403 1433908.029 47195940.05 40258012.52 39917987.09 40350505.41 34286950.21 38264480.54 41733227.11 42149748.65
Pro-Hyp (4) 13345512.28 8519556.025 8117966.002 48102360.86 39500083.59 16196666.31 52383213.52 21750728.18 41063915.13 31285719.02 51175250.84
Proacaciberin 189840.8792 186763.0723 220892.6619 7020017.267 2562529.789 4327066.783 1304754.268 2041299.967 2282597.737 1941602.27 2482604.01
Proclavaminic acid 13060623.8 10494961.02 4501212.236 35259344.46 41970062.86 17786965.08 78745873.15 24281874.55 34400276.73 31363343.29 36844086.87
proline (1) 98489926.38 18630618.67 13444897.41 7328225584 5968901611 4965039247 8704729104 4841045946 5888546606 4513749119 6305135458
Proline (2) 45058790.64 28484623.09 26780932.95 248412371.7 150003151.1 174154960.9 212206025 160178542.9 236886185.7 158684076.4 209201080.2
Proline (3) 6744492.929 8261472.392 8158535.169 39626019.44 38707248.51 35636519.85 46276139.72 31212809.56 22023866.61 37970210.77 49652133.54
Prolylglycine 7580371.655 6798309.049 4832218.843 159747294.8 153431803.6 120345675.6 149365303.3 128514309.3 139260535.1 136216549 157786316.2
Prolylleucine 638017.0474 1257707.77 678840.7751 52610538.46 49313643.62 35747093.55 45852666.71 46238376.98 45987176.83 51582404.52 50381988.08
propionylcarnitine 1102907.818 505628.9145 481590.8653 187244545.1 104837771.1 84803645.14 156404628.8 93527605.79 156698568.9 89150844.26 102203943.5
pseudouridine 7294516.044 5011617.516 5205547.914 21216587.39 19092264.23 12429150.79 22231003.94 19299374.14 20189221.54 19794222.74 21020627.52
Pyrazinoic acid 11000986.82 7344878.464 8289923.02 303294911.6 283154412.1 54564244.03 328297839.8 145147453.5 291703722.8 239710022.8 310050085.8
Pyrimidine 15068125.57 9341247.586 13028227.12 77775195.72 58714126.64 18641870.85 66017426.04 74872910.92 77040014.06 73557628.94 65373111.6
S-Adenosyl-L-Homocysteine 222015.1401 184773.9141 181821.3071 4780782.674 4554438.4 5454025.892 3225812.752 3956307.946 4189098.844 3950045.29 3703302.301
S-Adenosyl-L-methionine 228544.5404 186572.4416 186735.176 109330917.1 119650593.4 126134083.4 106955160.3 120335825.3 120058450.9 132645155.8 105498311.1
Safrole 2230281.507 1904023.845 1714794.978 7216596.792 6312442.635 5496882.72 7781974.935 4822622.974 6845514.449 11679638.82 5024244.133
Sakuranin 300800.1685 274756.391 241171.7041 9029756.268 9580459.296 10081139.36 9461172.306 7388800.602 6906753.907 6542945.913 7864566.49
Samandarin 210637.382 97416.97049 104063.7781 3529588.623 245917.5816 873204.8073 260978.718 5286618.89 4148437.352 3736099.216 2040770.38
serine 23605238.11 11325017.08 8891533.065 179251531.8 140765287.5 118157783 205337117 132893756.1 142183882.6 121479162.9 157056425.4
Stachydrine 7625678.245 6603802.247 6616553.894 23690489.16 23931700.52 23282062.67 26700129.26 17213088.96 21355030.44 22496000.55 19749846.28
Stavudine 35407079.8 13135563.05 14233986.68 76924052.68 87863681.6 55787385.79 71804058.25 84335655.16 68431888.82 70992460.85 71010788.63
streptidine 227236.8904 189880.5609 189405.811 127892373.4 211680182.5 129825970 195148926.6 184564184.5 219696229.9 187695930.8 238016173.4
Succinyladenosine 1492126.644 1199557.648 1817034.998 57583560.01 52330055.35 45278351.98 51852315.19 51709484.5 44489305.48 51833508.75 45562203.17
taurine 268020.9538 137254.1943 141049.4978 347290388.1 267813346.1 206120650 339333786.3 170575675.3 269755597.8 178153450.2 221946856
Thiamine 776477.4457 641177.3125 673456.973 168363364.4 162391226.2 126576346.7 175321252 141946010.5 159709748.9 147945507.2 154137250.1
Thiamine RTshift 1809600.134 1160622.279 1378916.975 159092702.3 161460387.2 126225232.5 174851263.5 141838771.2 157965711.6 148340131.1 155375995.2
THREONIC ACID 9322154.178 7253976.187 6925449.194 24811243.63 23721221.16 15379572.75 23122705.82 21309932.6 20679163.26 23014990.55 20719345.03
threonine 28110467.18 42035303.14 46147109.26 1652392268 1181236464 1514265647 1348241727 1248302021 1165763472 933767384.9 1043075633
Threonine (tail) 90916812.76 66387207.83 69970607.63 368202124.6 338666554.2 94946848.92 351047918.2 145606505.3 371940211.3 241793383.7 299077211.4
Threonine degenerate 645419753.9 510159064.4 476843650.1 2530848616 2339235632 917209908.9 2327452302 1372813646 2304756291 1961152434 2137744362
THTC 477681.3357 391423.489 375177.6372 94233056.6 56456699.29 192501515.7 88629105.18 68665414.26 78538195.5 57160244.94 66728381.22
Thymidine 55826723.74 67434998.51 47798516.8 223764845.6 207841827.2 167554626.7 204337986.1 296698872.4 205377347.9 250015400.6 234579019.1
Thymine (1) 610018012.5 543411069 521434954.2 14813604545 13557798257 2587927055 14406192002 9471622444 14559254736 13127477761 15580407387
Thymine (2) 18514253.11 7598178.783 7070067.233 51868221.66 84338734.48 9773435.387 51764371.25 31424632.56 55643350.03 72799214.62 48126433.08
Thymine degenerate 14485350.28 6833642.507 7830067.472 64342277.06 28474731.75 17923315.85 23134395.24 39053971.96 34895799.77 38493655.09 38434259.85
thymine glycol 674975.5581 651778.3855 937111.3147 28608444.83 18756495.35 2000946.269 31290007.9 4982580.924 28673709.34 14648010.68 28543892.57
Tilarginine 1674941.905 201351.0581 880593.142 262260484.6 213465088 204026673.9 316868243.6 167787036.5 227405459.8 195425600.4 271105139.7
trans-3-Indoleacrylic acid 78317684.21 70597137.89 60480493.59 691158842.9 767795430.8 643497727.2 836959982 705725704.6 740415248.5 727297461.6 897008421.3
triaziquone 1107002.823 398458.764 420185.0046 147151679.2 159168076.3 371830250 166030946.4 318483635.3 189321134.2 204612097.3 248611828.9
Troxacitabine 1192569.553 827675.6391 273683.762 15006503.63 11439490.39 2834218.634 11863121.63 6936508.748 16260019.76 16039953.59 18865660.71
tryptophan 79621016.88 76217604.99 63845154.54 742453844.1 803100495.5 679291396.9 893559355.6 734489259.4 790779161.8 773611454.2 916598068.8
tyrosine 69492451.18 57986587.03 50817628.21 831134083.5 736669275 523047179.2 967209384.6 499842888.1 557827735 513630691 579185361.4
Ulodesine 978751.3477 806008.5826 778237.0938 18919514.8 16452630.54 4325609.701 20228153.36 21754310.57 24371852.18 20372924.24 26875934.53
Uracil 63215165.82 53523929.71 51495454.25 1499436771 1377823774 276133019.5 1492373234 992023625.3 1484523508 1331968999 1607263643
Ureidosuccinic acid 3304471.271 2826715.45 2747876.657 10245870.23 11090480.08 7864305.759 10446557.28 11206384.9 10070673.2 9666377.156 10591523.02
valine 228009790.4 220875767.9 220165645.3 2084780586 1701938675 1663424176 2474186350 1764779996 2051373326 1614605581 1890087979
Veronal (1) 92571755.18 80915485.83 76221620.13 456491870 421300653.3 201949069.1 428629805.4 393541420.7 430565245 420604004.9 424844629.5
Veronal (2) 24702555.57 75445641.2 34059119.11 1004293632 517301056.2 164372176.7 288812575.4 277002945.1 467699432.9 397599402 505825138.7
Veronal (3) 38995330.51 7761303.809 39621204.11 307839106.7 354043164.2 61110091.3 418274628.6 133940941.7 564408060.2 186211324.5 562944354.9
Veronal (4) 21288178.98 19965859.29 19783696.56 97263592.33 61612026.26 37334733.87 72771039.87 58859778.2 115722198.9 78190830.05 100126052.5
vinylglycine (1) 703841441.3 526531360.5 506190486.5 2757580875 2556214876 952559060.4 2487971176 1368383743 2486721761 2049734463 2219332699
vinylglycine (20 63495029.44 58086479.32 42379858.63 276399852.5 345947095.5 234229305.9 232479975.5 201096222.1 443400452.2 159798155.8 229358097.5
vinylglycine (tail) 15884198.86 8139997.01 23891539.11 111630821.6 25815601.99 37623481.62 116754565.9 74835526.41 74979574.09 62249445.01 65539284.92
Vorinostat 241387.8006 1098150.574 1004557.632 16657660.76 14605762.92 2182546.497 19018176.86 7649720.43 17987783.11 12516863.56 18268966.82
YR0513000 (1) 3134061.874 2649061.028 2669255.652 325367717.3 296542271.4 53327680.97 346258462.4 152519441.8 313487570.2 258031335.4 330752964.8
YR0513000 (2) 2665844.988 3116891.402 3316759.93 28067402.66 28262469.69 5666845.931 40307377.92 10513045.33 36563648.05 20977607.37 41412859.37
YR0513000 (3) 5622595.61 4521870.438 4225276.755 18820211.21 15442651.85 9071097.589 16960126.2 14689388.3 16927317.97 15473321.07 17957921.26
YV8195000 1650407.465 520392.4215 1189362.659 146702107.2 102819811.2 82667113.82 138213008.9 94625014.26 115609871.2 83702990.68 114127081
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Tags
(.+/-.)-1-Amino-2-propanol F
(+)-Gibberellic acid G
(_)-Riboflavin F
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid"
"(2R,6Z)-2-Hydroxy-6-(hydroxymethylene)-2,5-dimethyl-4-cyclohexene-1,3-dione" G
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate F
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (1)" C;F
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2)"
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (3)"
(2S)-2-Amino-8-hydroxyoctanoic acid
(5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (1)
(5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (2)
"(6R)-3,5-Dideoxy-5-(glycoloylamino)-6-[(2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-ulopyranosonic acid"
(S)-ACPA G
(S)-ACPA (tail) (RT = 2.367) (1) C;F
(S)-ACPA (tail) (RT = 2.367) (2) C;F
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (1)" C
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (2)" E
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (3)"
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (1)"
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (2)"
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (3)"
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (4)"
1-(beta-D-ribofuranosyl)thymine (1)
1-(beta-D-ribofuranosyl)thymine (2)
"1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (1)"
"1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (2)"
1-(sn-glycero-3-phospho)-1D-myo-inositol F
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine F
1-METHYL-L-HISTIDINE A;B;C;D;F
1-METHYLADENOSINE A;C;D;F
1-Methylguanine C;D;F
1-Nitrosopiperidine
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine E
"1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione" C;F
1-Piperideine
1-Vinylimidazole D
"1,2-Dinitrobenzene"
2-Acetamido-2-deoxy-D-gluconolactone
2-Acetamido-2-deoxy-D-gluconolactone (tail) (1) C
2-Acetamido-2-deoxy-D-gluconolactone (tail) (2)
"2-Acetamido-2,6-dideoxy-alpha-D-galactopyranose"
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (1)"
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (2)"
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (3)"
2-Amino-4-methylpyrimidine D
"2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinon"
2-Butyl-4-chloro-1-(2-nitrobenzyl)imidazole-5-acetic acid
2-formylphenylformamide F
2-Hydroxycinnamic acid C;D;F
2-Hydroxymethylclavam
2-Keto-glutaramic acid
"2,3,4,9-Tetrahydro-1H-_-carboline-3-carboxylic acid" D
"2,3,6-Pyridinetriol (1)"
"2,3,6-Pyridinetriol (2)" G
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 6.642)" C;F
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)" F
"2,4-Diamino-6-nitrotoluene (1)"
"2,4-Diamino-6-nitrotoluene (2)"
"2,4-Dinitrotoluene" C;F
"2,6-Diamino-4-methyleneheptanedioic acid (1)"
"2,6-Diamino-4-methyleneheptanedioic acid (2)"
"2,6-Diamino-4-methyleneheptanedioic acid (tail)"
2'-Deoxycytidine
2'-deoxymugineic acid
2'-Hydroxygenistein E
2911
3-(1H-Imidazol-1-yl)-2-oxopropanoic acid
"3-amino-4,7-dihydroxycoumarin"
3-beta-D-glucopyranuronosyloxy-5-methylisoxazole
3-Buten-1-amine C;F
3-Hydroxylidocaine
3-METHYL-L-HISTIDINE A;B;C;D;F
3-methylthymine
3-Thiomorpholinecarboxylic acid (1)
3-Thiomorpholinecarboxylic acid (2)
3-ureidopropionate A;C;D;F
"3'-Deoxy-3'-{(Z)-[(2E)-3-(4-{[6-O-(2,6-dideoxy-2-methyl-3,4-di-O-methyl-beta-L-gulopyranosyl)-beta-D-arabino-hexofuranosyl-5-ulose]oxy}-3-hydroxyphenyl)-1-hydroxy-2-methyl-2-propen-1-ylidene]amino}-N,N-dimethyladenosine" G
3'-DEOXYTHYMIDINE (1)
3'-DEOXYTHYMIDINE (2)
4-(1-Methyl-2-pyrrolidinyl)-3-oxobutanoic acid
4-(Methylthio)-2-oxobutyric acid C;F
4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (1)
4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (2)
4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (3)
4-Amino-4-deoxypentopyranose
4-Aminobenzoic acid
4-Hydroxy-3-nitrosobenzamide F
4-Hydroxy-3-nitrosobenzamide (tail) F
4-Hydroxybenzaldehyde C;F
4-Hydroxyphenylacetylglycine F
4-IMIDAZOLEACETATE A;D
4-Imidazolemethanol
4-Methyleneglutamine (1)
4-Methyleneglutamine (2) C;F
"5-(2'-formylethyl)-4,6-dihydroxypicolinic acid"
"5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde"
5-Acetamidopentanoic acid F
5-guanidino-3-methyl-2-oxopentanoic acid (1)
5-guanidino-3-methyl-2-oxopentanoic acid (2)
5-Hydantoinpropionic acid
5-Methylcytidine C;F
5-METHYLCYTOSINE C;F
5-methyldeoxycytidine
5-Nitro-o-toluidine
6-[8-Hydroxy-1-(hydroxymethyl)octahydro-2H-quinolizin-3-yl]-2-piperidinone
"6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" C;F
6-Methylnicotinamide D
6-tuliposide A
7-Methylguanosine C;D;F
8-Hydroxyalanylclavam (1)
8-Hydroxyalanylclavam (2)
"9-(2-Deoxypentofuranosyl)-1,9-dihydro-6H-purin-6-one"
Aceglutamide (1) C
Aceglutamide (2) F
Aceglutamide (3) C
Acetylarginine C;D;F
acetylaspartate A
acetylcarnitine A;F
Acetylcarnitine
adrenaline (1)
adrenaline (2)
afegostat C;F
ALA-GLU (1)
ALA-GLU (2) C;F
ALA-GLU (3)
Ala-Leu (1) C;F
Ala-Leu (2)
alanine A;C;D;F
Alanyl-L-glutamine
Alanylclavam
Allysine
alpha-ketoadipic acid G
Alpha-Lipoic Acid_unc A;G
amobarbital
AMP A;C;D;F
AMPA
arginine A;B;C;D;F
argininosuccinate A;B;C;D;F
Argininosuccinic acid
Asarone F;G
asparagine A;B;C;D;F
Aspartame C;D;F
betaine A;B;D;F
Butabarbital
Butyrylcarnitine A;B;C;F
BZ7175000 (1) F
BZ7175000 (2)
C10 H10 N6 O4
C10 H11 N O7
C10 H11 N O8
C10 H11 N O9
C10 H11 N5 O6
C10 H12 O2 S2
C10 H13 N O6
C10 H13 N O7
C10 H13 N3 O7
C10 H13 N5 O2 S
C10 H14 N2 O7
C10 H14 O2 S2
C10 H15 N3 O6
C10 H15 N3 O7
C10 H16 N2 O6
C10 H16 N4 O G
C10 H17 N O9
C10 H17 N3 O4 (1)
C10 H17 N3 O4 (2)
C10 H17 N3 O4 (3)
C10 H17 N3 O7
C10 H19 N O10
C10 H19 N3 O4
C10 H19 N3 O5
C10 H20 N9 O2 P S
C10 H21 N10 O P S2 D
C10 H21 P3
C10 H23 N4 O2 P S3
C10 H24 N5 O14 P
C10 H24 N9 P
C10 H25 N6 O13 P
C10 H27 N4 O15 P S
C10 H8 N3 O3 P E
C11 H10 N10 S2
C11 H11 N7 O C
C11 H12 N6 O2
C11 H13 N O8
C11 H14 N2 O8
C11 H14 O11
C11 H16 N2 O3 S2
C11 H16 N2 O6
C11 H16 N2 O6 (1)
C11 H16 N2 O6 (2)
C11 H17 N3 O5
C11 H17 N7 O P2 S
C11 H18 N2 O3 S2 (1)
C11 H18 N2 O3 S2 (2)
C11 H18 O3 S2 G
C11 H19 N3 O S2
C11 H19 N3 O4
C11 H19 N3 O5
C11 H20 N2 O3 S2
C11 H21 N O11
C11 H21 O P3
C11 H21 O13 P
C11 H22 O5
C11 H23 N O3 S2
C11 H23 N5 O3
C11 H23 O2 P S D
C11 H23 O8 P
C11 H25 Cl N3 O7 P
C11 H26 N O7 P
C11 H26 N5 O7 P S2
C11 H28 N5 O12 P
C11 H28 N9 O P3 S
C11 H28 N9 O4 P S2
C11 H30 N5 O12 P
C11 H32 N9 O P3 S
C11 H33 N10 O2 P S2
C11 H8 N3 O3 P
C12 H10 N4 O6
C12 H10 N6 O4
C12 H13 N O11
C12 H14 N3 P S
C12 H16 N4 O4
C12 H17 N O12
C12 H17 N O13
C12 H18 N2 O2 S2
C12 H19 N3 O7
C12 H21 O3 P3
C12 H22 N8 O2 S
C12 H23 N O5
C12 H23 N2 O2 P S3
C12 H23 N3 O5
C12 H23 N5 O2
C12 H24 N3 O9 P
C12 H24 N9 O4 P S2
C12 H25 N O7 S2
C12 H26 N3 O9 P
C12 H28 N8 O4
C12 H29 N5 O4 P2
C12 H30 N9 P3 S
C12 H31 N3 O8 P2
C12 H36 N10 O7 P2 S E
C12 H8 N6 O2
C12 H8 N6 O3
C13 H11 N O11
C13 H12 N4 O7
C13 H12 O10
C13 H16 N2 O2 S2
C13 H16 N2 P2
C13 H16 N8 S2
C13 H18 N9 P3
C13 H19 N3 O8
C13 H21 N3 O8
C13 H21 O P3
C13 H22 N P S
C13 H23 N O10
C13 H23 O P3
C13 H24 N O2 P3
C13 H24 N2 O2 S2 G
C13 H25 N O2 S4
C13 H26 N O2 P S
C13 H27 Br N8 P2
C13 H27 N O7 S2
C13 H28 O4 G
C13 H32 N4 O3 P2 S2
C13 H36 N9 O2 P
C13 H38 N9 P
C13 H9 N5 O3
C14 H15 N4 P
C14 H18 Cl N3 O S
C14 H19 N O9
C14 H19 N3 O6
C14 H19 N7 O3
C14 H20 N3 P3
C14 H22 N O3 P S G
C14 H23 N3 O2 S2
C14 H23 N3 O5
C14 H23 O P S
C14 H24 N3 O2 P S
C14 H26 N5 O3 P
C14 H28 N P3
C14 H28 N4 O S2
C14 H29 N7 O10 S
C14 H33 N3 O6 S
C14 H40 N9 P
C15 H11 N7 O G
C15 H15 N4 P G
C15 H16 N8 O S E
C15 H21 N O11
C15 H21 N2 P S
C15 H22 N O P S
C15 H22 N P S
C15 H23 N5 O8
C15 H24 N P3 G
C15 H25 P S
C15 H26 N P S
C15 H26 N2 O2
C15 H27 N5 O
C15 H28 Cl N3 O9
C16 H17 N O P2
C16 H17 N4 O3 P
C16 H20 N2 P2
C16 H21 N9 O5 S2
C16 H23 O8 P
C16 H25 N O12
C16 H27 N O12
C16 H27 O8 P3
C16 H29 N O9
C16 H31 N O4 S4
C16 H31 N5
C16 H34 O4
C16 H35 N5 O3 P2
C16 H39 N8 O2 P
C17 H12 Cl P S
C17 H16 N9 O4 P S
C17 H19 Cl N4 O
C17 H21 N O5 P2
C17 H21 N4 O4 P
C17 H23 N3 P2 G
C17 H24 N2 O P2
C17 H25 N5 O
C17 H28 N2 O4
C17 H32 N4 O4
C17 H33 N5
C17 H36 N2 O2
C17 H36 O4
C17 H40 N9 O2 P
C17 H9 Cl N O2 P
C18 H18 O4 P2
C18 H32 N2 O4 G
C18 H32 N2 O5
C18 H35 N S2
C18 H35 N5
C18 H40 N5 O2 P
C19 H29 N3 O6 S
C19 H35 P S D
C19 H37 N5
C19 H44 N9 O2 P
C20 H25 N O8 P2 G
C20 H29 N O3 P2
C20 H34 N2 O7 S E
C20 H39 N5
C21 H16 O S
C21 H29 N O16
C21 H31 N O13
C21 H34 N3 O5 P S
C21 H34 N9 O2 P3 S2
C21 H39 N O4
C22 H12 N10 S
C22 H21 N O2 S
C22 H22 N6 O
C22 H56 N9 O3 P E
C23 H13 P
C23 H19 N O S
C23 H43 N O5
C23 H49 N7 S2 E
C24 H52 P2 S
C25 H29 N O6 P2 D
C25 H47 N O6
C26 H13 N2 P
C26 H22 S
C26 H52 N3 O4 P
C27 H10 N2 O
C27 H41 N O4
C27 H45 N O S2
C28 H55 N P2
C28 H56 N3 O5 P
C29 H38 N3 O5 P S
C3 H11 N10 O P
C3 H2 N2 O11 P2 S
C3 H2 N2 O3 P2
C3 H5 N7 O S
C3 H6 N3 P E
C3 H8 N9 O3 P
C31 H39 N8 P
C32 H22 N7 O13 P3 G
C33 H5 N2 O15 P S5 G
C35 H53 N5 S E
C35 H61 N O2 P2
C35 H62 N3 O2 P S E
C37 H65 N O3 P2
C38 H67 N5 O8
C38 H73 N O13 E
C39 H67 N O6 S
C39 H75 N O13
C4 H10 N9 O4 P
C4 H11 N10 O2 P
C4 H14 N3 O4 P
C4 H14 N9 O5 P G
C4 H15 N10 P
C4 H15 N4 O P G
C4 H16 N7 O4 P
C4 H2 N2 O
C4 H4 N6 O6
C4 H9 N8 O3 P
C40 H34 Cl N5 S2
C42 H45 Cl2 N3 S3
C43 H80 N6 O7 P2 G
C45 H75 N5 O3 P2 E
C49 H58 O
C5 Carnitines A;F
C5 H11 N10 O2 P
C5 H12 N10 O5
C5 H13 N10 O P
C5 H13 N10 O2 P S2
C5 H13 N10 O3 P
C5 H13 N10 O5 P G
C5 H14 N9 O P
C5 H14 N9 O4 P (1)
C5 H14 N9 O4 P (2)
C5 H14 N9 O6 P (3)
C5 H15 N6 O2 P G
C5 H16 N7 O5 P G
C5 H16 N9 O5 P G
C5 H17 N6 O3 P
C5 H17 N6 O7 P G
C5 H17 N6 O8 P
C5 H18 N8 O3 S3
C5 H19 N10 O P S2
C5 H2 N2 O
C5 H4 N2 O
C5 H7 N10 O2 P
C5 H8 N2 O (1)
C5 H8 N2 O (2) G
C55 H79 N O5 E
C6 H10 N2 O (1)
C6 H10 N2 O (2)
C6 H10 N2 O6 (1)
C6 H10 N2 O6 (2)
C6 H10 N9 O5 P
C6 H10 N9 O6 P
C6 H11 N3 O2 (1)
C6 H11 N3 O2 (2)
C6 H13 N O7
C6 H13 N10 O2 P G
C6 H15 Br Cl N6 P3 E
C6 H15 N10 O P
C6 H15 N4 O9 P G
C6 H15 N6 O6 P G
C6 H16 Cl N7 O14
C6 H16 N9 O2 P
C6 H17 N10 O2 P
C6 H17 N10 O3 P
C6 H17 N6 O7 P
C6 H18 N10 O3 S
C6 H18 N7 O5 P
C6 H19 N6 O5 P S2
C6 H19 N6 O7 P
C6 H20 N7 O2 P
C6 H20 N7 O4 P
C6 H20 N8 O2 S3
C6 H23 N7 O9 P2 G
C6 H4 N2 O3
C6 H5 N O5 (1)
C6 H5 N O5 (2)
C6 H6 N2
C6 H7 Cl N5 P E
C6 H8 N6 O5 G
C6 H9 N O4 S
C6 H9 N O7
C6 H9 N7 O4 (1) C;D
C6 H9 N7 O4 (2) C
C6 H9 N8 O3 P
C6 H9 N8 O5 P
C7 H10 N2 O2 (1)
C7 H10 N2 O2 (2)
C7 H10 N2 O2 (3) G
C7 H10 N2 O2 (4)
C7 H12 N2 O2
C7 H12 N2 O5
C7 H12 N4 G
C7 H12 N4 O2 E
C7 H12 N6 O8
C7 H12 N9 O7 P
C7 H13 N2 O5 P G
C7 H14 N4 O
C7 H14 N6 P2 S
C7 H14 N9 O6 P G
C7 H15 N10 O4 P (1)
C7 H15 N10 O4 P (2) G
C7 H15 N7 O S
C7 H16 N7 O5 P G
C7 H17 Cl N6 O4
C7 H17 N2 O7 P
C7 H18 N7 O6 P
C7 H19 N10 O4 P
C7 H19 N2 O2 P3
C7 H19 N6 O7 P
C7 H20 N5 O3 P S2
C7 H21 Br N4 O P2 E
C7 H21 N10 O2 P3
C7 H21 N5 O8 G
C7 H21 N6 O P
C7 H21 N6 O2 P
C7 H23 N9 O5 S
C7 H25 N9 O7 P2 S2
C7 H27 N10 O4 P3
C7 H5 N3 O
C7 H7 N5 O3
C7 H8 N2 O P2 S
C7 H8 N2 O4
C7 H8 N6
C8 H10 N2 O3 (1)
C8 H10 N2 O3 (2)
C8 H10 N4 G
C8 H11 N O5 G
C8 H11 N O7
C8 H11 N2 O2 P
C8 H11 N5 O5 S3
C8 H12 N2 O5 S
C8 H13 Cl2 N O6
C8 H13 N3 O4
C8 H14 N2 O3 (1)
C8 H14 N2 O3 (2)
C8 H14 N2 O6
C8 H14 N2 O7 P2
C8 H14 N6 O2
C8 H15 N2 O4 P
C8 H15 N3 G
C8 H15 N8 O5 P
C8 H16 N2 O6
C8 H16 N3 O7 P
C8 H16 N4 O2
C8 H16 N6 O6 S2
C8 H17 N O7
C8 H17 N7 O2 P2
C8 H17 N7 O3 S2
C8 H18 N2 O2
C8 H18 N2 O3
C8 H18 N9 O6 P
C8 H19 N6 O5 P
C8 H19 P3
C8 H20 N5 O4 P3 S
C8 H20 N8 O3 P2
C8 H21 N3 O3 P2
C8 H21 N7 O2 P2 S
C8 H21 N7 P2 S
C8 H21 O P3 S2
C8 H22 N4 O4 P2
C8 H24 N7 P S2 G
C8 H25 Br N8 O3 G
C8 H5 N3 G
C8 H8 N10 O5
C8 H8 N2 O6
C9 H10 N10 O
C9 H10 N4 O2
C9 H11 Cl N5 O4 P G
C9 H11 N O7
C9 H12 N2 O3 (1)
C9 H12 N2 O3 (2)
C9 H12 N2 O4
C9 H12 N2 O7
C9 H12 O9
C9 H14 N2 O5 (1)
C9 H14 N2 O5 (2)
C9 H14 N2 O5 (3) G
C9 H14 N2 O5 (4)
C9 H14 N2 O8
C9 H15 N O7
C9 H15 N O8
C9 H15 N3 O3
C9 H15 N3 O4
C9 H15 N3 O6
C9 H16 N2 O6 G
C9 H17 N3 O4
C9 H17 N3 O5
C9 H18 N4 O3
C9 H18 N8 P2
C9 H19 Cl N10 O4 G
C9 H20 N2 O3
C9 H20 O4 G
C9 H21 N O P2 S
C9 H21 N4 O11 P
C9 H25 Cl N6 O3 P2
C9 H26 Cl N9 O2
C9 H7 N O5
C9 H9 N O7
C9 H9 N3 O4
Calystegin B2
carglumic acid
carnitine A;B;C;D;F
choline B;D
citrate A;F
citrulline A;B;C;D;F
clavulanic acid G
clofibrate
coformycin C;F
convicine
Coumarin C;F
Coumarone C;F
creatine A;B;C;D;F
Creatine G
creatinine A;B;C;D;F
Creatinine degenerate F
Cysteine-glutathione disulfide F
cystine A;B;C;D;F
cytidine (1) A;B;C;D;F
cytidine (2) C;D;G
cytosine A;C;D;F
Cytosine degenerate (RT = 4.142) C;F
CYTOSINE degenerate (RT = 5.171) A;C;D;F
D-(+)-Octopine
D-(+)-Pyroglutamic Acid (1) C;D;F
D-(+)-Pyroglutamic Acid (2) C;D;G
D-MANNOSAMINE A;D
Dehydrocycloguanandin C;F
Dehydroglycine C;F
delta-guanidinovaleric acid (1) C;F
delta-guanidinovaleric acid (2)
DEOXYCARNITINE A;C;D;F
DEOXYCARNITINE degenerate C;F
DEOXYCYTIDINE A;F
deoxyuridine (1)
deoxyuridine (2)
DIAMINOPIMELATE A
Dihydrothymine (1)
Dihydrothymine (2)
Dihydrothymine (3) D
Dihydroxymethylfuratrizine
dimethylformamide C;F
dimethylglicine A;B;C;D;F
"DL-2,6-Diaminopimelic acid" C;F
DL-Atenolol
DL-Carbidopa
DL-Stachydrine F
Ectoine
EDDA
eniluracil
Enobosarm G
entadamide A G
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) F
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) F
Ethylenediaminetetraacetic acid
fagomine F
Fasoracetam
Fomepizole (1)
Fomepizole (2)
Formiminoglutamic Acid C;F
Fructoselysine C;F
fructosylglycine (1)
fructosylglycine (2) F
Fumarylacetoacetic acid (1)
Fumarylacetoacetic acid (2)
gamma-Glu-gln F
gamma-glutamyltyramine F
GAMMA-L-GLU-D-ALA
Glu-Glu
glutamate A;D
Glutamate degenerate D
glutamine A;B;C;D;F
Glutamine D;F
glutamine (tail) C;D
Glutamyl-alanine B
Gly-l-pro (1)
Gly-l-pro (2)
Gly-l-pro (3)
Glycerol 3-Phosphate A;B
Glycerophosphocholine A;B;C;F
GNK C;D;F
Golotimod F
GSSG A;F
guanidinoacetate A
GUANIDINOSUCCINATE A
guanine A;B;C;D;F
HC Blue 1
HC blue 2 (1) C;F
HC blue 2 (2) G
hercynine (RT = 6.761) C;F
hercynine (RT = 8.876) C;F
Heterodendrin F
Hexamethylenetetramine D
histidine A;C;D;F
histidinol
Hnv
Homo-L-arginine C;F
homocitrulline A;C;F
Hopantenic acid (1)
Hopantenic acid (2)
hydroxyacetone phosphate F
hydroxyproline (tail) A
hydroxyproline/5-aminolevulinic acid A;B;D
hypoxanthine A;B;C;D;F
Imidazol-4-one-5-propionic acid
Imidazole-4-acetaldehyde (1)
Imidazole-4-acetaldehyde (2)
Imidazole-4-acetate
Imidazoleacetic acid riboside C;F
Imidazolelactate
inosine A;B;C;D;F
isoleucine A;B;C;D;F
Isosorbide 5-nitrate
kynurenine A;B;C;D;F
L-allysine F
L-dihydroanticapsin C;F
L-Ethionine
L-Lysine lactam C;F
L-Prolinamide C;F
Laudanosine
lentiginosine F
leucine A;B;C;D;F
lifibrate G
Luciduline G
lysine A;B;C;D;F
Lysine degenerate F
Maculosin
Medinoterb acetate G
metharbital (1)
metharbital (2)
methionine A;B;C;D;F
Methionine sulfoxide A;B;C;D;F
methitural
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate
Methylimidazoleacetic acid D
MFCD00036904 C;E;F
MFCD00127891 (2) F
MFCD00127891 (1)
MFCD00215933 D
MFCD01318772 G
Midodrine
Mimosine (RT = 2.163) C;F
Mosapride
Muscimol F
MW_102.04705@RT_4.869 F
MW_112.06380@RT_9.852 F
MW_119.07362@RT_4.865 F
MW_123.07983@RT_7.026 C;F
MW_138.00668@RT_2.282 C;F;G
MW_143.10600@RT_15.220 F
MW_156.08958@RT_2.615 F
MW_157.08528@RT_14.670 C;F
MW_168.12646@RT_2.542 F
MW_170.03291@RT_2.283 F
MW_172.07373@RT_1.972 F
MW_174.13701@RT_11.699 C;F
MW_182.06938@RT_2.194 C;F
MW_182.10569@RT_2.096 C;F
MW_184.04857@RT_2.279 C;F
MW_190.13186@RT_12.889 F
MW_192.14765@RT_5.742 C;F
MW_196.04854@RT_2.020 C;F
MW_201.11156@RT_6.917 C;F
MW_202.04554@RT_10.888 F
MW_203.12715@RT_9.480 C;F
MW_214.00900@RT_12.421 F
MW_215.04261@RT_1.974 F
MW_216.06114@RT_6.638 C;F
MW_216.09981@RT_1.970 C;F
MW_218.16307@RT_5.460 C;F
MW_225.07499@RT_4.711 C;F
MW_226.05853@RT_2.614 F
MW_229.10628@RT_5.543 C;F
MW_230.09040@RT_10.434 C;F
MW_230.13792@RT_8.627 F
MW_231.11079@RT_6.874 F
MW_234.08527@RT_10.478 C;F
MW_234.15798@RT_5.951 C;F
MW_237.03086@RT_11.836 F
MW_245.17390@RT_13.879 C;F
MW_248.06443@RT_4.053 F
MW_248.10026@RT_9.781 (1) F
MW_248.10026@RT_9.781 (2) F
MW_248.10085@RT_8.016 (1) C;F
MW_248.10085@RT_8.016 (2) C;F
MW_248.10085@RT_8.016 (3) C;F
MW_248.13723@RT_10.001 (1) C;F
MW_248.13723@RT_10.001 (2) C;F
MW_249.03070@RT_13.154 F
MW_255.02291@RT_12.423 F
MW_256.06953@RT_2.166 F
MW_259.16439@RT_13.838 C;F
MW_260.13721@RT_6.892 F
MW_265.11615@RT_9.534 F
MW_273.03346@RT_12.439 F
MW_275.13687@RT_8.237 F
MW_276.14328@RT_10.113 C;F
MW_289.12743@RT_7.045 F;G
MW_296.04943@RT_12.425 C;F
MW_296.20981@RT_1.936 C;F
MW_297.04530@RT_10.230 C;F
MW_299.11162@RT_2.516 F;G
MW_300.05936@RT_12.340 F
MW_301.11732@RT_5.003 F
MW_303.15422@RT_11.640 C;F
MW_303.17938@RT_10.309 C;F
MW_310.18897@RT_1.849 F
MW_317.19505@RT_10.542 F
MW_318.10622@RT_11.197 C;F
MW_321.06957@RT_13.811 F
MW_323.22076@RT_1.977 F
MW_324.15331@RT_13.690 F
MW_331.18574@RT_9.885 F
MW_349.14851@RT_11.447 C;F
MW_350.15117@RT_8.553 F
MW_357.19331@RT_14.070 C;F
MW_368.24245@RT_12.683 F
MW_368.34420@RT_1.924 F
MW_374.10730@RT_11.416 F
MW_377.13226@RT_7.361 F;G
MW_377.14332@RT_11.076 F
MW_385.19950@RT_14.698 C;F
MW_394.13506@RT_6.603 F
MW_398.24318@RT_1.731 D;F
MW_404.15447@RT_11.236 F
MW_406.02362@RT_12.452 F
MW_412.13438@RT_6.720 F
MW_421.21755@RT_10.392 F
MW_448.34116@RT_1.759 C;F
MW_449.13409@RT_4.634 F
MW_454.18162@RT_5.214 C;F
MW_467.30117@RT_1.989 F
MW_486.17144@RT_6.476 D;F
MW_486.20679@RT_13.608 F
MW_493.19609@RT_4.626 F;G
MW_494.19230@RT_4.615 C;F
MW_519.33305@RT_1.876 E;F
MW_531.37766@RT_1.726 F
MW_543.33299@RT_1.865 F
MW_567.33266@RT_1.833 F
MW_584.26375@RT_1.956 F
MW_729.53081@RT_1.720 E;F
MW_805.56206@RT_1.712 E;F
MW_83.03722@RT_9.319 C;F
N-(2-Cyanoethyl)-L-glutamine (1)
N-(2-Cyanoethyl)-L-glutamine (2)
N-(3-Carboxypropyl)-L-glutamine
N-(4-Amino-1-carboxybutyl)glutamic acid
N-(4-Oxobutyl)-L-glutamine
N-Acetyl-1-aspartylglutamic acid C;D;F
N-Acetyl-6-oxo-L-norleucine
N-Acetyl-b-D-glucosamine G
N-Acetyl-D-quinovosamine
N-Acetyl-L-glutamic acid
N-Acetyl-L-histidine
N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (1) A
N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (2) A;D
N-Acetylleucylleucine
N-acetyllysine A;C;D;F
N-ACETYLPUTRESCINE A;B;C;D;F
N-Benzylformamide C;D;F
"N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" G
N-glycoloyl-D-mannosaminolactone (1)
N-glycoloyl-D-mannosaminolactone (2)
N-Glycosyl-L-asparagine
N-Methylglutamine
N-Nitrosoproline
N-Propanoylimidazole (1)
N-Propanoylimidazole (2)
"N,4-Dinitroso-N-methylaniline" F
"N,N-Dihydroxy-L-valine"
"N,N-DIMETHYLARGININE (RT = 11.881)" A;B;C;D;F
"N,N-dimethylarginine (RT = 13.597)" F
"N,N,N-TRIMETHYLLYSINE" A;C;D;F
N(2)-succinyl-L-glutamic acid
N(2)-succinyl-L-ornithine
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid"
N~2~-Acetyl-L-ornithine C;F
"N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine"
N6-METHYLLYSINE (1) F
N6-METHYLLYSINE (2)
NI3400000 (1) G
NI3400000 (2)
niacinamide A;B;C;D;F
Nicorandil
nicotianamine G
Nicotinuric acid (1)
Nicotinuric acid (2)
Nitrosoguvacoline (1)
Nitrosoguvacoline (2) F
Nitrosoguvacoline (RT = 2.722) C;D;F
Nopaline
"Norspermidine-2,3-dihydroxybenzoate" F
NORURON F
NPYR C;F
Nudifloramide C;F
O-SUCCINYL-HOMOSERINE A
Olaquindox [BAN:INN]
ornithine A;B;C;D;F
Orotic acid C;F
Oseltamivir
oxiracetam
OXOPROLINE/PYROGLUTAMATE C;F
Oxynicotinamide C;F
p-aminobenzoate A;B;C;D;F
Palmitoyl sphingomyelin F
Palustrine F
PANTOTHENATE A;B;F
PC E
"PC(20:1(11Z)/18:3(9Z,12Z,15Z))" E
pentabamate
phenylalanine A;B;C;D;F
phosphocholine A;B;C;F
phosphoethanolamine A
Picolinamide
Pipecolate A;B;C;D;F
Pipecolinic acid (tail) (1) C;D;F
Pipecolinic acid (tail) (2) C;D;F
Pipecolinic acid degenate C;D;F
Pipecolinic acid degenerate D
Piperidine (1) C;F
Piperidine (2) C;F
Piracetam C;F
Piracetam (tail) (1)
Piracetam (tail) (2)
Pirbuterol C;F
Pirbuterol degenerate
porphobilinogen G
Pregabalin C;F
Pro-Hyp (1) C;F
Pro-Hyp (2) C;F
Pro-Hyp (3)
Pro-Hyp (4)
Proacaciberin G
Proclavaminic acid
proline (1) A;B;F
Proline (2) C;D;F
Proline (3) D;G
Prolylglycine C;D;F
Prolylleucine C;D;F
propionylcarnitine A;B;C;D;F
pseudouridine
Pyrazinoic acid
Pyrimidine
S-Adenosyl-L-Homocysteine A
S-Adenosyl-L-methionine A;D;F
Safrole
Sakuranin
Samandarin E
serine A;B;C;D;F
Stachydrine
Stavudine
streptidine C;F
Succinyladenosine C;F
taurine A;B;C;D;F
Thiamine D
Thiamine RTshift D
THREONIC ACID
threonine A;B;C;D;F
Threonine (tail)
Threonine degenerate
THTC C;F
Thymidine
Thymine (1) F
Thymine (2) G
Thymine degenerate
thymine glycol
Tilarginine F
trans-3-Indoleacrylic acid C;D;F
triaziquone
Troxacitabine
tryptophan A;B;D;F
tyrosine A;B;D;F
Ulodesine
Uracil
Ureidosuccinic acid A
valine A;B;C;D;F
Veronal (1) C;F
Veronal (2) G
Veronal (3) G
Veronal (4) G
vinylglycine (1)
vinylglycine (20 C;F
vinylglycine (tail)
Vorinostat C;F
YR0513000 (1)
YR0513000 (2)
YR0513000 (3)
YV8195000 C;F
METABOLITES_END
#END