#METABOLOMICS WORKBENCH STUDY_ID:ST000047 ANALYSIS_ID:AN000082 PROJECT_ID:PR000045 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Identification of Altered Metabolic Pathways in Plasma and CSF in Mild PR:PROJECT_TITLE Impairment and Alzheimer’s Disease Using Metabolomics PR:PROJECT_TYPE Untargeted LC-MS Metabolomics PR:PROJECT_SUMMARY Alzheimer’s Disease (AD) currently affects more than 5 million Americans, PR:PROJECT_SUMMARY numbers expected to grow dramatically as the population ages. The PR:PROJECT_SUMMARY changes in AD patients begin decades before the onset of dementia, highlighting PR:PROJECT_SUMMARY urgent need for the development of early diagnostic methods. Compelling data PR:PROJECT_SUMMARY that increased levels of amyloid-beta compromise multiple cellular pathways; PR:PROJECT_SUMMARY the investigation of changes in various cellular networks is essential to PR:PROJECT_SUMMARY our understanding of early disease mechanisms and to identify novel therapeutic PR:PROJECT_SUMMARY We applied a liquid chromatography/mass spectrometry-based non-targeted PR:PROJECT_SUMMARY approach to determine global metabolic changes in plasma and cerebrospinal PR:PROJECT_SUMMARY (CSF) from the same individuals with different AD severity. Metabolic profiling PR:PROJECT_SUMMARY a total of significantly altered 342 plasma and 351 CSF metabolites, of which PR:PROJECT_SUMMARY were identified. Based on the changes of >150 metabolites, we found 23 altered PR:PROJECT_SUMMARY pathways in plasma and 20 in CSF in mild cognitive impairment (MCI) vs. PR:PROJECT_SUMMARY normal (CN) individuals with a false discovery rate <0.05. The number of PR:PROJECT_SUMMARY pathways increased with disease severity in both fluids. Lysine metabolism in PR:PROJECT_SUMMARY and the Krebs cycle in CSF were significantly affected in MCI vs. CN. PR:PROJECT_SUMMARY and sphingolipids transport was altered in both CSF and plasma of AD vs. CN. PR:PROJECT_SUMMARY 30 canonical pathways significantly disturbed in MCI and AD patients included PR:PROJECT_SUMMARY metabolism, Krebs cycle, mitochondrial function, neurotransmitter and amino PR:PROJECT_SUMMARY metabolism, and lipid biosynthesis. Pathways in plasma that discriminated PR:PROJECT_SUMMARY all groups included polyamine, lysine, tryptophan metabolism, and PR:PROJECT_SUMMARY biosynthesis; and in CSF involved cortisone and prostaglandin 2 biosynthesis PR:PROJECT_SUMMARY metabolism. Our data suggest metabolomics could advance our understanding of PR:PROJECT_SUMMARY early disease mechanisms shared in progression from CN to MCI and to AD. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Neurology PR:LAST_NAME Petersen PR:FIRST_NAME Ronald PR:ADDRESS 200 First Street SW, Rochester, MN 55905 PR:EMAIL Dasari.Surendra@mayo.edu PR:PHONE 507-284-0513 PR:FUNDING_SOURCE R01ES020715, AG006786, AG016574 PR:PROJECT_COMMENTS Pubmed ID: 23700429 #STUDY ST:STUDY_TITLE Identification of altered metabolic pathways in Alzheimer's disease, mild ST:STUDY_TITLE impairment and cognitively normals using Metabolomics (CSF) ST:STUDY_TYPE MS ST:STUDY_SUMMARY Criteria for the diagnosis of amnestic MCI included: (i) memory complaint ST:STUDY_SUMMARY by the patient and collateral source; (ii) impairment in 1 or more of the 4 ST:STUDY_SUMMARY domains (memory, executive functioning/attention, visuospatial, or language); ST:STUDY_SUMMARY essentially normal functional activities of daily living; and (iv) absence of ST:STUDY_SUMMARY In general, the amnestic MCI determination is made when the memory measures ST:STUDY_SUMMARY 1.0?1.5 SD below the means for age and education appropriate individuals in ST:STUDY_SUMMARY community; however, rigid cutoffs on psychometric scores were not used to ST:STUDY_SUMMARY the diagnosis of amnestic MCI which was made on clinical grounds. The diagnosis ST:STUDY_SUMMARY dementia was made using DSM-IV criteria, and the diagnosis of AD was made using ST:STUDY_SUMMARY criteria. Subjects were considered to be CN if they performed within the ST:STUDY_SUMMARY range and did not meet criteria for MCI or dementia. ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Neurology ST:LAST_NAME Petersen ST:FIRST_NAME Ronald ST:ADDRESS - ST:EMAIL Dasari.Surendra@mayo.edu ST:PHONE - ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 15 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1 Group1_1 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 10 Group1_10 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 11 Group1_11 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 12 Group1_12 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 13 Group1_13 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 14 Group1_14 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 15 Group1_15 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 2 Group1_2 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 3 Group1_3 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 4 Group1_4 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 5 Group1_5 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 6 Group1_6 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 7 Group1_7 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 8 Group1_8 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 9 Group1_9 Cognitive Status:AD SUBJECT_SAMPLE_FACTORS 31 Group3_31 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 32 Group3_32 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 33 Group3_33 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 34 Group3_34 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 35 Group3_35 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 36 Group3_36 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 37 Group3_37 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 38 Group3_38 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 39 Group3_39 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 40 Group3_40 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 41 Group3_41 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 42 Group3_42 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 43 Group3_43 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 44 Group3_44 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 45 Group3_45 Cognitive Status:CN SUBJECT_SAMPLE_FACTORS 16 Group2_16 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 17 Group2_17 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 18 Group2_18 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 19 Group2_19 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 20 Group2_20 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 21 Group2_21 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 22 Group2_22 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 23 Group2_23 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 24 Group2_24 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 25 Group2_25 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 26 Group2_26 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 27 Group2_27 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 28 Group2_28 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 29 Group2_29 Cognitive Status:MCI SUBJECT_SAMPLE_FACTORS 30 Group2_30 Cognitive Status:MCI #COLLECTION CO:COLLECTION_SUMMARY CSF was collected from individuals in the fasting state by a lumbar puncture CO:COLLECTION_SUMMARY lying on their side or in a seated position. CO:SAMPLE_TYPE CSF CO:COLLECTION_LOCATION Lumbar puncture #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The metabolite extraction method was performed as described previously [PMID: SP:SAMPLEPREP_SUMMARY with minor modifications in the method. Plasma and CSF samples (100 µL) were SP:SAMPLEPREP_SUMMARY on ice at 4°C followed by deproteinization with methanol (1:4 ratio of plasma SP:SAMPLEPREP_SUMMARY methanol) and vortexed for 10 s, followed by incubation at ?20°C for 2 h. SP:SAMPLEPREP_SUMMARY to deproteinization, 4 µL of an internal standard solution of SP:SAMPLEPREP_SUMMARY (247 ng/µL) was added to each plasma, CSF, and quality control (QC) samples to SP:SAMPLEPREP_SUMMARY the recovery of extracted metabolites. The samples were centrifuged at 18000 g SP:SAMPLEPREP_SUMMARY 20 min at 4°C. The supernatants were lyophilized (Savant, Holbrook, NY) and SP:SAMPLEPREP_SUMMARY at ?20°C prior to analysis. The samples were reconstituted in running buffer SP:SAMPLEPREP_SUMMARY analyzed within 24 hrs. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME high-strength silica 2.1 150 mm, 1.8 m; Waters CH:CHROMATOGRAPHY_COMMENTS Metabolite separation in plasma and CSF was achieved using an Acquity UPLC CH:CHROMATOGRAPHY_COMMENTS (Waters, Milford, MA) with both hydrophilic interaction chromatography (HILIC) CH:CHROMATOGRAPHY_COMMENTS hybrid 2.1150 mm, 1.7 mm; Waters) and reversed-phase liquid chromatography C18 CH:CHROMATOGRAPHY_COMMENTS (high-strength silica 2.1150 mm, 1.8 m; Waters). For each column, the run time CH:CHROMATOGRAPHY_COMMENTS 20 min at a flow rate of 400 L/min. Reverse-phase chromatography was performed CH:CHROMATOGRAPHY_COMMENTS 99% solvent A (5 mmol/L NH4 acetate, 0.1% formic acid, and 1% acetonitrile) to CH:CHROMATOGRAPHY_COMMENTS solvent B (95% acetonitrile with 0.1% formic acid). The gradient was 0 min, 0% CH:CHROMATOGRAPHY_COMMENTS 1 min, 0% B; 3 min, 5% B; 13.0 min, 100% B; 16 min, 100% B; 16.5 min, 0% B; and CH:CHROMATOGRAPHY_COMMENTS min, 0% B. The hydrophilic interaction chromatography gradient was as follows: CH:CHROMATOGRAPHY_COMMENTS min, 100% B; 1 min, 100% B; 5 min, 90% B; 13.0 min, 0% B; 16 min, 0% B; 16.5 CH:CHROMATOGRAPHY_COMMENTS 100% B; and 20 min, 100% B. The injection volume of each sample was 5 L and CH:CHROMATOGRAPHY_COMMENTS was maintained at 50C. Each sample was injected and analyzed in duplicate. #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Negative-ion mode/C18: A 6220 ToF-MS (Agilent Technologies) was operated in MS:MS_COMMENTS positive and negative electrospray ionization (ESI) modes using a scan range of MS:MS_COMMENTS m/z. The mass accuracy and mass resolution were 5 parts per million (ppm) and MS:MS_COMMENTS ppm, respectively. The instrument settings were as follows: nebulizer gas MS:MS_COMMENTS 325°C, capillary voltage 3.5 kV, capillary temperature 300°C, MS:MS_COMMENTS voltage 150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, MS:MS_COMMENTS run time 15.0 min. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Raw MS Intensities MS_METABOLITE_DATA_START Samples Group1_1 Group1_10 Group1_11 Group1_12 Group1_13 Group1_14 Group1_15 Group1_2 Group1_3 Group1_4 Group1_5 Group1_6 Group1_7 Group1_8 Group1_9 Group3_31 Group3_32 Group3_33 Group3_34 Group3_35 Group3_36 Group3_37 Group3_38 Group3_39 Group3_40 Group3_41 Group3_42 Group3_43 Group3_44 Group3_45 Group2_16 Group2_17 Group2_18 Group2_19 Group2_20 Group2_21 Group2_22 Group2_23 Group2_24 Group2_25 Group2_26 Group2_27 Group2_28 Group2_29 Group2_30 Factors Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:AD Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:CN Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI Cognitive Status:MCI 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine 5513.0000 6152.5000 2199.0000 5603.0000 4188.0000 2442.0000 1116.0000 2833.0000 5867.0000 11590.0000 6421.5000 3375.5000 1523.0000 6069.5000 1270.0000 1232.0000 6855.0000 5353.5000 7904.0000 4162.0000 2612.5000 2132.5000 2697.0000 2452.5000 2684.0000 1283.5000 2020.0000 7192.0000 2872.0000 1173.0000 5883.5000 6391.0000 2776.0000 4592.0000 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol 2255.0000 3063.0000 2386.0000 1225.0000 2268.0000 2262.0000 2734.0000 2410.0000 1922.0000 3068.5000 1380.0000 2192.0000 1973.0000 1602.5000 1423.0000 2220.0000 1997.5000 2862.0000 2041.0000 2837.5000 2889.5000 3467.0000 2097.0000 2416.0000 1984.0000 1934.5000 2319.0000 2057.0000 2214.0000 2222.0000 2427.5000 2131.0000 2481.0000 1736.0000 1326.0000 2825.0000 2289.0000 2404.0000 1853.0000 1alpha_25-dihydroxy-11alpha-phenylvitaminD3/1alpha_25-dihydroxy-11alpha-phenylcholecalciferol 15367.5000 16664.0000 14259.5000 14515.0000 8072.0000 14342.5000 15507.5000 15393.5000 16249.5000 15979.0000 14373.0000 16117.0000 15400.0000 15563.5000 15034.0000 15122.0000 13860.0000 15531.0000 14289.5000 14375.0000 16074.5000 16662.0000 16497.0000 14088.5000 14985.5000 15549.5000 15511.0000 14403.0000 15673.5000 16189.0000 15813.5000 14860.0000 13920.0000 14897.0000 15852.5000 13544.0000 14984.5000 13960.0000 14303.5000 15095.0000 15724.0000 15227.5000 14904.5000 14879.0000 15184.5000 1-Aminocyclopropane-1-carboxylicacid 1559.0000 1286.0000 1276.0000 1224.5000 1437.0000 1165.0000 1950.5000 1337.0000 1340.0000 1598.5000 1248.0000 1360.5000 1527.0000 1688.0000 1222.5000 1752.0000 1322.5000 1260.0000 1440.5000 1184.0000 1296.0000 1785.5000 1-Hydroxy-2-naphthoicacid 133680.0000 211107.0000 288415.0000 585877.0000 189824.0000 427701.0000 340770.0000 673670.0000 130590.5000 219932.0000 232461.0000 207685.0000 270631.0000 360350.0000 296024.5000 384269.5000 93555.5000 386919.5000 359678.0000 599549.5000 168374.0000 490397.0000 602271.0000 249084.0000 218181.0000 245488.0000 287839.0000 100401.0000 167665.0000 297558.0000 588376.0000 351371.0000 255340.5000 367985.0000 338419.5000 1-Hydroxy-2-naphthoicacid-1.3924078 297200.0000 127417.5000 296066.0000 165739.0000 305934.0000 141022.0000 104053.5000 62455.0000 165419.0000 332109.0000 152960.0000 450810.0000 211273.0000 193195.5000 166355.0000 154705.5000 180707.0000 117935.0000 120939.0000 249305.0000 89310.0000 127030.0000 164832.0000 99156.0000 309342.0000 181849.0000 291505.0000 322876.0000 160982.0000 76815.0000 1-Hydroxy-2-naphthoicacid-1.5557164 148721.5000 8683.0000 7766.0000 11340.0000 8138.5000 5996.0000 5580.5000 7582.0000 4324.0000 78844.0000 5644.0000 5067.0000 4743.0000 9032.0000 8626.0000 5201.0000 1723.0000 7920.0000 81497.0000 12267.0000 6915.0000 6786.0000 6857.0000 9909.0000 2959.0000 2284.0000 3623.0000 12858.0000 7820.0000 3443.0000 4713.0000 1-Hydroxy-2-naphthoicacid-2.9663975 5845.5000 5647.0000 4867.0000 7574.5000 7763.0000 5469.5000 5486.5000 5776.0000 6550.0000 8120.5000 5855.5000 5394.0000 4387.5000 4848.0000 6574.0000 5254.0000 3443.0000 5619.5000 6155.5000 4394.0000 5251.5000 5585.5000 6112.0000 5651.5000 6746.0000 7338.0000 5869.5000 5436.5000 5262.0000 6730.5000 4817.0000 5092.5000 5607.5000 5422.0000 7335.0000 4696.5000 6354.5000 4703.5000 7581.0000 5313.5000 6372.0000 5485.0000 5568.5000 6142.0000 6516.0000 1-Hydroxy-2-naphthoicacid-3.249221 2811.5000 3404.5000 1389.5000 2563.0000 3915.0000 2698.5000 2453.0000 2580.0000 1526.0000 2911.0000 2859.5000 1294.0000 2695.0000 4404.0000 3696.0000 2755.5000 1922.0000 3678.0000 2521.0000 3235.0000 2805.5000 1096.0000 2993.5000 2917.0000 2530.0000 2250.0000 2991.5000 3890.0000 2741.5000 2406.5000 1217.0000 1919.5000 2370.0000 1505.5000 2301.0000 2755.0000 2741.5000 3090.5000 2_3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyaceticacid 1665.5000 1380.0000 1354.0000 1297.0000 1548.0000 1289.5000 1330.0000 1385.0000 1511.0000 1374.0000 1359.5000 1285.5000 1313.0000 1385.0000 1380.0000 1334.5000 1211.0000 1186.0000 1340.0000 1609.0000 1368.5000 1367.0000 1679.0000 1472.0000 1305.5000 1507.5000 1388.5000 1562.0000 1690.5000 1435.0000 1241.0000 1773.5000 1307.0000 1421.0000 1493.5000 1339.5000 1341.5000 1366.0000 1371.0000 1362.0000 1481.5000 1639.0000 1572.5000 2_3-Dioxogulonicacid 615429.5000 644192.0000 367496.0000 561962.5000 419292.5000 361262.0000 473771.0000 522434.5000 500666.5000 450450.5000 509109.5000 508710.5000 523740.5000 556011.0000 493838.0000 663290.0000 324230.5000 633797.5000 777190.0000 386717.0000 387740.5000 835031.5000 687281.5000 829834.0000 467393.0000 632532.0000 570465.5000 361521.5000 560620.5000 430737.0000 471955.0000 716457.5000 439065.0000 466686.0000 422206.0000 560270.0000 613192.0000 604905.0000 441765.5000 626900.5000 482541.5000 668725.5000 882058.0000 707327.5000 748644.5000 2_4-DINITROPHENOL 2420.0000 2371.5000 2313.5000 2357.0000 2247.5000 2240.5000 2157.5000 1897.0000 2906.0000 2779.0000 2065.5000 1982.0000 2694.5000 1873.0000 2141.0000 2034.5000 1710.0000 2020.0000 2313.5000 1818.0000 1984.0000 2073.0000 1871.0000 2121.0000 2528.0000 2162.0000 2143.5000 1742.0000 1865.0000 2180.0000 2545.0000 2489.0000 2717.5000 2416.0000 2649.0000 2153.5000 2359.5000 2352.5000 2460.5000 1887.0000 1588.5000 2340.0000 1746.0000 1889.5000 2042.5000 2_5-Dimethoxycinnamicacid 2361.5000 1353.5000 1599.0000 1102.0000 2317.0000 1353.5000 2420.0000 1948.5000 2035.5000 2002.0000 2097.0000 2188.0000 1631.5000 2340.0000 3735.0000 2741.5000 2528.5000 1763.0000 1405.5000 2030.0000 2779.0000 1691.0000 1899.5000 3003.0000 2470.0000 1380.5000 1392.0000 1686.0000 1842.0000 1350.0000 1421.0000 1698.0000 1149.0000 2-Amino-3-hydroxy-5-nitrobenzophenone 3605.5000 6338.5000 5002.0000 5689.0000 4021.0000 5708.0000 1965.5000 2850.0000 4394.0000 5495.5000 4695.5000 4705.5000 6038.0000 6055.5000 1340.0000 6900.5000 3498.0000 5928.0000 5670.0000 5128.0000 6806.0000 4705.5000 10849.5000 3847.0000 4532.0000 4811.0000 1752.0000 2-amino-4^-hydroxy-Propiophenone 43846.0000 40715.0000 37582.5000 49534.0000 31782.0000 40431.0000 30945.5000 54057.0000 74387.5000 32701.0000 60344.5000 49160.5000 42462.0000 46345.0000 32463.5000 40035.0000 28586.5000 46914.5000 46540.0000 48582.0000 41985.0000 61065.5000 39566.5000 94663.5000 39631.5000 42628.5000 52726.0000 37432.0000 46828.5000 34503.0000 49637.5000 43722.0000 36137.5000 44674.5000 46851.5000 55201.0000 40350.0000 41898.5000 57605.0000 37148.5000 41846.0000 69609.0000 57443.5000 48013.5000 35428.5000 2-Furoicacid 105094.0000 110074.5000 73102.0000 57138.5000 79474.5000 40935.0000 88631.5000 83942.0000 80733.0000 72056.0000 80727.0000 88712.5000 88357.5000 93660.5000 83386.5000 116918.0000 58302.5000 108501.0000 130398.0000 69141.5000 59785.0000 123813.5000 103442.0000 134384.5000 72531.0000 104973.5000 91828.5000 60196.5000 92561.5000 69528.0000 86941.0000 115689.5000 73975.5000 80964.0000 68157.5000 104105.5000 112560.5000 107282.0000 79828.5000 110503.0000 80497.0000 102431.5000 134476.5000 107288.5000 114196.0000 2-Furoicacid-1.0400704 21271.0000 10545.0000 5862.0000 6642.5000 11236.0000 16999.5000 2561.5000 1074.0000 17634.0000 1281.0000 3365.5000 2021.0000 19996.0000 3585.0000 1897.5000 24086.0000 24233.0000 13206.5000 13303.0000 12604.5000 20705.5000 11933.0000 1188.0000 10402.0000 15363.0000 3770.0000 2-Furoicacid-1.418544 2313.0000 2076.0000 1211.0000 2713.5000 1596.5000 2238.0000 1077.0000 2603.0000 3438.0000 1478.0000 1880.5000 1928.0000 1513.0000 1371.0000 1483.0000 1303.0000 4459.0000 2351.0000 2374.5000 3297.0000 1225.0000 1500.0000 1465.0000 2855.0000 2654.0000 2943.0000 2142.0000 2721.0000 4516.0000 2H-1-Benzopyran-6-aceticacid_7-hydroxy-8-methoxy-2-oxo- 18108.0000 15813.0000 16278.5000 31626.5000 21018.5000 3482.0000 9875.5000 44367.0000 19660.5000 21397.0000 45159.0000 21471.0000 17053.5000 31901.0000 53481.5000 17766.5000 35665.0000 29105.0000 17642.5000 20812.0000 37515.5000 22945.5000 35009.0000 21727.5000 22892.0000 30702.0000 18836.0000 19383.5000 11926.0000 23688.5000 16166.0000 11889.5000 6741.0000 7232.5000 6536.5000 9893.0000 15967.0000 12994.5000 4219.0000 13302.0000 31706.5000 16246.5000 33356.0000 33634.0000 25237.0000 2H-Indol-2-one_4-[2-(dipropylamino)ethyl]-1_3-dihydro-7-hydroxy-glucuronide 2408.0000 2860.5000 1786.0000 1944.5000 2095.5000 2437.0000 2921.0000 2059.5000 2196.0000 2465.0000 2068.0000 2154.5000 2601.0000 2091.5000 2617.5000 3598.0000 2430.0000 1365.0000 2596.0000 1984.5000 2350.5000 3063.0000 2130.0000 2732.5000 2433.0000 2257.5000 2683.0000 1715.5000 3544.0000 2481.0000 2126.5000 2406.0000 2690.0000 2446.0000 2052.5000 2511.0000 2733.0000 1877.0000 2503.0000 2980.5000 2-Hydroxyethanesulfonate 68424.5000 67295.0000 35762.0000 27867.5000 36205.5000 42667.0000 51552.0000 55563.5000 34899.5000 34739.5000 41283.5000 54684.0000 42162.0000 51886.5000 60573.0000 43496.5000 62802.5000 28307.0000 31877.0000 35712.5000 55234.5000 42881.5000 70137.0000 28897.5000 83265.0000 41692.5000 53888.5000 51440.0000 29912.5000 72186.0000 42911.5000 44756.0000 49905.5000 54311.0000 35228.0000 44389.5000 55871.0000 48295.5000 64238.0000 50700.5000 62611.5000 39495.0000 40383.0000 50035.5000 58042.5000 2-Hydroxyethinylestradiol 82055.0000 129760.5000 66645.5000 114833.0000 118718.5000 63360.0000 128014.5000 72037.0000 87767.0000 68298.0000 90000.0000 104832.5000 65696.5000 129811.0000 125619.5000 115122.0000 127015.5000 129532.5000 131509.5000 115510.5000 88058.5000 79056.5000 92696.5000 88936.0000 90232.5000 93128.5000 88627.0000 94202.5000 91841.5000 90554.0000 131549.0000 130837.5000 131719.5000 118413.5000 57139.0000 130041.5000 103333.0000 126406.5000 128029.0000 111767.5000 86582.0000 91436.0000 85643.5000 94767.0000 93299.0000 2-Hydroxyethinylestradiol-10.332443 25200.5000 36720.5000 19558.0000 36196.5000 34642.5000 19356.0000 36333.5000 27903.5000 25838.5000 25488.0000 23696.5000 37220.5000 38506.0000 39103.5000 38086.5000 35621.0000 35527.0000 36556.5000 19269.0000 37610.5000 24708.5000 30153.0000 28216.5000 24669.5000 24820.5000 32611.0000 30664.5000 27377.5000 29814.5000 27798.0000 38240.5000 37713.5000 35275.0000 33304.0000 34468.0000 20318.5000 35733.5000 22765.5000 36043.0000 35010.5000 26057.0000 25514.0000 25347.0000 21366.5000 25769.5000 2-Keto-glutaramicacid 7827.5000 7861.0000 4591.0000 4408.5000 7038.0000 6035.0000 4467.5000 7144.5000 6291.5000 5072.0000 7022.5000 7868.0000 8314.5000 5674.5000 8785.5000 7337.0000 5774.5000 2914.0000 5977.5000 4258.0000 8791.5000 6238.0000 7415.5000 8390.5000 11094.5000 6854.0000 10469.5000 4182.0000 4374.5000 7188.0000 7307.0000 6171.5000 4628.0000 5565.5000 5259.5000 5891.0000 6564.5000 4052.5000 6613.0000 7063.0000 7732.0000 4162.0000 6192.5000 5363.0000 10567.0000 2-Methyl-3-ketovalericacid 6565.5000 4828.5000 3674.5000 3469.5000 4937.0000 6941.0000 5523.5000 2465.0000 3470.0000 4032.0000 2935.0000 4040.0000 6339.0000 4589.0000 3416.5000 6822.0000 3168.0000 1578.5000 4520.5000 2892.0000 2445.5000 4485.0000 2043.5000 6321.5000 4373.5000 2970.0000 3557.0000 2212.5000 3962.5000 4071.0000 4682.5000 6811.5000 4706.5000 6467.0000 7097.5000 6548.0000 4612.5000 4763.0000 5305.0000 5380.0000 2837.0000 3000.0000 5754.0000 4126.0000 3844.0000 2-Methyl-3-ketovalericacid-3.9406526 5954.0000 5359.0000 4807.0000 6977.5000 5648.5000 7362.5000 7820.5000 1620.0000 3875.5000 3243.0000 2332.0000 2944.0000 7770.0000 4338.5000 2840.0000 5935.0000 2709.5000 1306.0000 6878.0000 2644.0000 1549.5000 2944.5000 1580.5000 7040.5000 3168.5000 3655.5000 3356.0000 1920.0000 3496.5000 3355.0000 6205.0000 8086.5000 6297.0000 10552.0000 8970.5000 7172.5000 6243.5000 6111.5000 6069.5000 6306.5000 1699.5000 1798.5000 6279.0000 3772.0000 3432.5000 2-propyl-tridecanoicacid 131232.0000 136888.5000 129266.0000 128668.0000 125430.0000 131531.5000 129125.0000 133173.0000 138187.0000 136082.5000 137136.0000 136161.5000 128992.0000 132448.0000 128428.0000 142065.5000 132194.0000 133765.0000 136178.5000 131251.0000 136781.5000 137420.5000 137179.5000 137964.0000 137001.5000 137072.0000 130836.0000 70057.0000 133744.5000 131601.0000 132200.0000 133831.5000 135949.0000 131987.5000 128620.0000 130425.5000 135554.0000 131843.5000 134339.5000 127869.0000 141645.5000 133993.0000 132006.5000 140348.0000 136862.0000 2-Pyrrolidinone 2249.0000 2080.0000 1451.0000 1421.0000 1516.0000 2105.5000 1643.5000 1493.0000 1884.5000 2294.0000 1421.5000 1919.5000 3951.0000 1654.0000 2011.5000 1661.5000 1608.0000 2581.5000 2297.5000 3129.0000 1583.0000 2866.0000 1799.5000 2300.5000 1263.0000 2468.0000 2468.5000 1499.5000 1588.0000 1933.5000 1642.0000 1553.5000 1248.0000 1138.5000 1793.0000 3758.5000 1633.0000 1695.0000 2152.5000 3762.5000 3-Amino-3-(4-hydroxyphenyl)propanoate 16248.0000 27397.0000 12638.5000 28979.0000 10197.5000 18157.5000 16036.5000 20224.0000 32416.5000 12897.0000 28828.0000 14007.0000 10484.5000 16266.5000 19119.0000 18303.5000 15052.0000 12814.0000 16401.0000 8924.5000 27678.0000 29069.0000 17357.5000 36795.5000 9728.0000 25856.5000 23380.0000 22632.5000 22886.5000 12996.0000 18695.5000 28208.0000 18189.5000 14291.5000 16164.0000 42391.5000 24133.5000 17696.5000 22486.5000 23957.5000 25250.0000 52373.5000 17909.5000 33232.5000 30514.5000 3-(a-Naphthoxy)lacticacid 2855.5000 1843.0000 2900.5000 2198.0000 1265.5000 4082.0000 4459.0000 7421.0000 1689.5000 1434.0000 1212.0000 1093.0000 1816.5000 4032.5000 2334.5000 1099.0000 2384.0000 1211.0000 1003.0000 2605.0000 1833.0000 2084.5000 2400.0000 1913.5000 2428.5000 3335.5000 1301.0000 2177.0000 3325.5000 2890.5000 3-Dehydroquinicacid 18933.0000 13712.0000 10702.0000 11963.0000 16623.0000 13947.0000 21344.0000 62381.0000 24903.0000 29468.0000 24578.5000 25896.0000 19082.0000 15462.0000 16455.0000 27606.5000 32276.0000 15340.0000 29119.0000 14758.0000 10456.5000 37191.0000 16789.0000 9754.0000 8538.0000 10579.5000 15243.0000 27312.0000 20866.0000 13191.0000 3-Deoxy-D-glycero-D-galacto-2-nonulosonicacid 2905.5000 3004.5000 3810.0000 3045.0000 2241.0000 2455.5000 3144.0000 3118.0000 2469.0000 3258.5000 5116.5000 2436.0000 4164.5000 3364.0000 4209.0000 2668.5000 2580.5000 2605.5000 3149.5000 3040.0000 3248.5000 2740.0000 3967.0000 3268.0000 2345.0000 2913.5000 3625.5000 3208.0000 3297.5000 4530.0000 4116.5000 3312.0000 2353.0000 2730.5000 4975.0000 3119.5000 2704.5000 2457.0000 2805.5000 2722.0000 3340.5000 2918.0000 3390.5000 2868.0000 4440.5000 3-(Imidazol-4-yl)-2-oxopropylphosphate 1795.5000 2894.0000 1049.0000 2969.5000 2498.0000 2784.0000 1772.5000 3222.5000 4259.5000 2580.0000 4715.5000 2082.0000 6897.0000 5525.0000 4358.5000 6156.0000 3615.0000 3905.5000 4556.0000 4708.0000 6467.0000 2814.5000 6251.5000 5576.5000 6961.0000 4510.0000 3801.0000 4815.0000 1959.0000 3245.0000 5109.0000 3103.5000 3993.5000 2747.5000 3121.5000 4386.5000 2165.5000 2876.0000 3891.0000 4707.5000 5659.5000 7765.5000 3740.5000 16439.0000 3-Methylpimelicacid 1173.5000 1148.0000 2775.5000 1134.0000 1481.0000 1018.0000 1116.5000 1191.0000 1312.0000 1416.0000 1276.5000 1193.0000 1038.0000 1065.0000 1247.0000 1043.5000 1233.5000 1211.0000 1087.0000 1398.0000 1108.0000 1053.0000 1109.5000 2537.5000 3-Methylsubericacid 3991.0000 4293.5000 3553.0000 4101.5000 3602.0000 3959.0000 3988.0000 4819.5000 3603.0000 3037.5000 3611.5000 4376.5000 3995.0000 4024.0000 3736.5000 4078.5000 3879.5000 4357.0000 4580.0000 4076.0000 3930.0000 3519.5000 3567.0000 3252.5000 3442.0000 3334.0000 3283.5000 3333.5000 3680.0000 3554.5000 3916.0000 4102.0000 3919.0000 3179.0000 3402.5000 3605.0000 4193.0000 3830.5000 3836.0000 3714.0000 3763.0000 3247.5000 3244.0000 3475.0000 6058.5000 4_4-Bis(p-fluorophenyl)butyricacid 3247.0000 2713.0000 2663.0000 3658.0000 3510.0000 1368.0000 2239.5000 2029.0000 3146.5000 2906.0000 1740.0000 3015.0000 1713.0000 4048.0000 2924.0000 2075.5000 2643.5000 1628.0000 1310.0000 1444.0000 1664.0000 6014.0000 4577.0000 2676.0000 2905.0000 2512.5000 1530.5000 2469.0000 1816.0000 4_8-dimethyl-dodecanoicacid 18182.5000 18087.0000 15233.5000 16445.5000 16153.5000 16464.0000 16295.0000 19124.5000 18367.0000 18080.0000 18382.5000 17803.5000 17706.5000 17345.5000 17985.5000 17839.5000 9360.0000 17681.5000 17893.0000 17387.5000 18679.5000 19137.0000 18845.0000 17691.0000 18123.0000 17869.5000 18156.0000 18795.5000 18627.5000 18309.0000 17985.0000 17813.0000 18757.0000 18321.5000 17780.0000 16718.5000 16837.5000 17050.5000 17456.5000 17120.5000 18685.0000 18920.0000 19170.5000 19116.0000 18415.5000 4-Amino-7-chloroquinoline 2357.5000 2153.5000 1438.0000 1728.0000 1066.5000 1784.0000 1211.0000 1960.0000 1462.5000 1678.0000 1315.0000 1884.0000 1833.5000 2021.0000 2540.5000 1257.0000 1874.0000 1205.0000 1239.5000 1414.0000 1746.5000 1099.0000 2220.5000 1042.0000 2688.0000 1863.0000 2894.5000 1209.5000 3137.5000 2203.5000 1642.5000 2386.5000 2518.0000 1588.5000 1609.5000 1623.5000 1666.0000 2363.5000 2045.5000 1479.0000 1643.0000 1699.0000 2418.0000 _4-Dihydroxyphenylpropionicacid 3539.5000 4326.0000 2828.5000 3601.5000 1689.0000 3711.5000 2292.5000 2391.0000 3088.0000 2586.5000 2356.0000 3515.0000 4247.5000 2992.0000 3054.0000 1779.0000 2939.0000 1253.0000 4445.5000 3922.0000 3911.5000 2319.0000 3713.0000 3052.5000 2926.5000 2165.0000 1656.5000 3577.0000 5683.0000 2902.0000 2628.0000 4038.5000 4589.0000 3077.0000 4721.0000 2963.0000 3421.0000 5198.5000 4241.0000 3193.0000 4476.0000 5069.0000 4-Hydroxytacrine 1949.0000 2689.0000 2708.0000 1886.5000 2403.5000 2545.5000 1982.0000 2886.0000 2130.0000 2105.0000 1400.0000 2080.0000 1162.0000 1495.0000 2493.0000 1825.0000 1886.0000 1226.0000 1331.0000 1955.0000 1163.0000 1379.0000 2450.0000 1828.5000 1655.0000 1653.0000 2366.0000 1600.5000 2271.0000 2792.5000 2255.5000 1226.0000 1630.0000 1213.0000 1792.0000 1360.5000 4-Methylumbelliferylbeta-D-glucuronide 5238.5000 10750.5000 11162.5000 14311.0000 12667.5000 4397.5000 3046.0000 10291.5000 1595.0000 11431.0000 4370.0000 17038.0000 13317.5000 10653.5000 11788.0000 12921.0000 12319.5000 12863.0000 12417.0000 7255.0000 7412.0000 7576.5000 7920.0000 11521.5000 5831.0000 5-[2-(hydroxymethyl)-5-methylphenoxy]-2_2-dimethyl-Pentanoicacid(GemfibrozilM4) 18325.0000 25028.0000 25144.0000 24425.5000 23583.5000 25310.0000 25019.5000 19872.0000 19347.0000 19108.0000 19028.0000 25362.5000 24791.5000 26032.5000 25844.0000 12772.0000 25580.5000 23487.0000 24738.5000 24155.5000 19739.5000 19351.0000 19551.0000 20381.0000 19735.5000 19419.5000 19328.0000 18279.0000 18916.5000 17994.0000 27129.0000 26494.0000 23319.5000 19776.0000 19464.5000 25424.5000 25109.0000 24482.0000 23564.0000 21661.5000 18889.0000 19300.0000 20194.0000 20237.0000 19205.5000 5_6-Dihydrouridine 1837.5000 1528.0000 1423.5000 1892.5000 1558.5000 1596.0000 1613.0000 2559.5000 2268.0000 6110.0000 2901.5000 3310.0000 2881.5000 2271.5000 2571.0000 3223.0000 2139.0000 1139.5000 2350.0000 1724.0000 2242.0000 2091.5000 2661.0000 2249.0000 2092.0000 2251.5000 2194.5000 1625.5000 1658.0000 1782.5000 2245.0000 1628.0000 1751.0000 2264.0000 3586.0000 2604.5000 1769.0000 1926.0000 2328.5000 2633.0000 1737.5000 2468.0000 2006.0000 1460.0000 6_7-DICHLORO-3-HYDROXY-2-QUINOXALINECARBOXYLICACID 2149.5000 2002.0000 1242.5000 1866.0000 2286.0000 1961.0000 1824.5000 2550.0000 1761.0000 1071.0000 2411.0000 2969.0000 1808.0000 1642.0000 2560.0000 1376.5000 1840.0000 3460.0000 1596.0000 1460.0000 3905.0000 2024.0000 6b_11b_16a_17a_21-Pentahydroxypregna-1_4-diene-3_20-dione16_17-acetonide 3405.5000 2066.5000 3193.5000 1917.0000 3192.5000 1346.5000 1758.0000 3306.0000 2164.0000 3526.0000 2776.0000 3931.0000 3990.0000 3542.5000 2271.5000 3535.0000 1105.0000 1201.0000 2929.0000 4192.5000 1666.5000 2196.0000 2152.0000 2307.0000 3373.0000 2982.5000 2576.0000 2067.0000 1419.0000 1840.0000 6-Hydroxynicotinicacid 8200.5000 7514.5000 6288.0000 6455.5000 6199.5000 6582.0000 5624.5000 6552.5000 9955.5000 8926.5000 6565.0000 8099.0000 8171.5000 7764.5000 7961.5000 6296.5000 5552.5000 6466.5000 6682.5000 6779.0000 7001.5000 7674.5000 8316.0000 7838.0000 8659.5000 8229.5000 7327.5000 6867.0000 7842.5000 7938.5000 7588.5000 6865.0000 8018.5000 6826.0000 7364.0000 6845.0000 7043.5000 6890.0000 5607.0000 5756.5000 6222.0000 7900.0000 7889.0000 7025.5000 7599.5000 6-Methoxy-2-naphthylaceticacid 2302.0000 2362.0000 1787.0000 2417.5000 3531.0000 4054.5000 2758.5000 1448.0000 1666.0000 2058.5000 1701.0000 2458.0000 2131.0000 2902.0000 2772.0000 1220.5000 3382.5000 1881.5000 2086.0000 2005.0000 2092.5000 2776.0000 2721.0000 2542.0000 2317.5000 1691.5000 2705.0000 3107.0000 1921.0000 2022.0000 2872.5000 2750.0000 2173.0000 2164.5000 2459.0000 2125.5000 2274.0000 1756.5000 1313.0000 1836.0000 2271.0000 3105.5000 2087.0000 2448.0000 1457.0000 7-hydroxy-10E_16-heptadecadien-8-ynoicacid 5768.5000 6688.5000 6626.5000 6737.0000 6837.5000 4087.0000 5979.5000 8371.5000 8577.5000 9212.0000 9169.0000 8246.0000 4641.5000 7764.5000 7590.0000 4329.0000 4362.0000 4264.0000 4729.0000 7367.5000 6904.0000 6534.5000 8496.5000 8624.0000 7528.5000 8894.0000 8842.5000 8226.0000 10048.5000 9655.5000 8733.5000 8733.0000 5185.0000 9181.0000 7011.5000 7122.5000 6383.0000 7905.5000 6426.5000 6121.5000 9748.0000 8394.5000 8199.5000 6712.5000 4925.0000 8-hydroxymianseringlucuronide 1381.5000 1101.0000 1380.5000 1297.0000 1160.5000 1450.0000 1940.5000 2884.0000 1440.5000 1488.5000 3558.5000 1395.5000 1760.0000 3571.5000 2060.5000 2098.0000 1288.5000 3137.5000 1525.0000 4134.0000 1988.5000 1926.5000 1607.5000 1329.5000 1407.0000 1328.5000 1588.0000 1223.0000 1038.0000 1397.0000 4150.5000 1869.5000 1315.5000 1360.0000 1460.5000 1943.5000 2387.5000 1595.5000 1782.5000 1162.0000 1799.5000 9(S)-HODE-d4 1510.5000 1444.5000 1164.5000 1430.0000 1502.0000 1438.5000 1527.5000 1388.5000 1370.5000 1442.5000 1352.0000 1379.5000 1590.0000 1609.0000 1629.0000 1274.0000 1456.0000 1557.5000 1570.0000 1602.0000 1508.5000 1526.5000 1179.5000 1301.5000 1380.0000 1458.5000 1432.0000 1412.5000 1640.0000 1600.0000 1604.0000 1504.5000 1616.5000 1537.5000 1599.0000 1523.5000 1299.5000 1512.5000 1328.0000 1570.0000 1301.0000 1439.0000 1588.0000 1209.0000 1335.0000 Acetazolamide 3427.0000 2545.0000 3465.0000 3315.0000 1922.5000 3151.0000 1833.5000 3221.0000 1040.0000 1392.0000 4358.5000 5166.0000 4825.0000 2455.0000 4181.0000 3316.5000 3743.5000 3523.0000 3111.0000 3304.0000 3666.0000 3042.5000 2918.5000 2918.5000 Acetoaceticacid 28225.0000 23332.5000 23871.5000 20475.5000 30707.0000 68028.0000 28194.5000 25362.0000 29380.5000 30238.5000 18943.5000 38710.0000 18900.5000 30814.0000 23991.0000 44827.0000 14117.0000 37368.0000 27110.5000 20220.5000 25417.0000 24792.0000 24221.0000 20665.5000 32740.0000 32315.5000 31281.5000 21950.5000 34841.5000 25232.5000 25839.0000 34946.5000 53902.0000 71810.5000 37732.0000 27419.0000 23808.5000 25432.5000 51715.0000 27426.5000 24693.5000 32748.5000 23432.0000 27438.0000 25252.5000 Acetoaceticacid-1.2563984 7022.0000 2267.0000 2026.0000 2235.5000 1442.5000 5644.5000 2070.5000 5419.5000 5336.5000 1626.0000 1560.0000 1938.5000 1919.0000 1821.5000 1890.0000 2310.5000 1446.0000 2225.0000 8325.5000 1612.0000 1487.0000 2588.5000 2374.5000 2591.0000 1824.5000 2401.5000 2157.0000 1839.0000 2331.0000 1644.5000 2095.0000 2108.0000 1411.0000 1787.0000 1664.0000 2275.0000 1975.0000 2548.5000 1494.5000 2194.5000 2181.0000 2577.5000 2594.5000 2720.0000 2598.5000 Acetoin 23542.5000 12599.0000 9159.5000 13222.0000 9697.0000 13560.5000 13421.5000 18179.0000 26700.5000 24091.5000 18446.5000 21580.0000 16523.0000 15041.0000 18453.0000 14866.0000 39573.0000 8597.5000 14466.5000 11549.5000 17918.5000 21107.5000 21810.0000 20758.5000 22932.5000 27621.0000 30361.5000 12015.0000 14050.5000 39425.0000 13763.5000 15333.5000 11330.0000 21950.0000 24443.5000 17721.0000 12858.0000 14742.0000 15739.5000 12480.0000 18171.0000 20016.0000 16839.5000 16373.5000 12755.0000 Acetoin-3.5720763 3536.5000 2457.0000 2026.5000 2444.0000 2671.5000 3151.0000 4724.5000 1749.0000 2941.0000 3049.5000 1970.0000 3212.0000 3841.0000 2220.5000 3024.0000 3736.5000 3504.5000 2856.5000 2531.0000 2441.0000 3030.5000 2914.0000 1836.0000 4119.0000 2872.5000 3360.5000 3097.0000 2162.0000 2405.0000 3484.0000 2100.0000 3702.5000 3268.0000 2952.5000 3020.5000 3558.0000 2739.0000 2921.0000 3382.5000 3618.0000 2138.0000 2366.5000 3164.5000 3013.0000 2868.0000 Acetylaminodantrolene 24751.5000 40149.0000 57765.5000 29417.0000 30383.5000 32526.5000 25052.0000 21956.0000 29533.0000 33278.5000 18790.5000 33872.0000 35345.5000 80042.0000 31678.5000 39194.0000 30663.0000 24899.5000 38785.5000 22293.5000 50319.0000 31974.0000 30608.0000 26211.5000 21202.0000 34752.5000 35477.5000 19885.0000 18136.5000 31779.0000 14029.0000 32687.5000 29834.0000 21308.5000 32495.0000 42971.0000 31752.5000 47295.5000 30927.0000 65832.0000 Acipimox 1794.0000 1399.0000 1569.5000 1917.5000 1242.5000 1397.5000 1407.5000 1839.0000 1732.0000 3932.0000 2168.0000 2883.5000 2401.0000 2090.0000 1977.0000 2591.5000 1688.0000 2248.5000 1517.5000 1680.0000 1404.5000 2238.0000 2095.0000 1563.5000 1468.5000 1484.0000 1006.0000 1458.5000 1262.0000 1892.0000 1330.5000 1247.0000 1627.5000 2883.0000 1853.5000 1230.5000 1700.5000 1654.0000 1837.5000 2117.5000 1246.5000 1664.0000 1515.0000 1424.5000 a-hydroxybutyrate 95143.0000 94616.5000 55915.5000 90168.0000 82528.0000 85968.0000 71227.0000 75851.0000 52874.0000 84698.5000 38086.0000 109791.5000 59888.0000 85726.5000 58207.5000 72849.5000 102538.0000 84430.5000 90895.5000 74916.0000 69368.0000 91064.5000 113637.5000 133303.0000 100009.5000 102899.5000 79804.5000 106340.0000 99914.0000 69134.0000 68362.5000 92116.0000 50054.5000 93438.5000 101642.0000 101738.5000 68503.5000 114270.0000 61087.0000 74634.5000 63217.5000 105934.0000 127209.0000 101408.0000 91317.0000 a-hydroxyisovalerate 1932.5000 1268.0000 10534.5000 17443.5000 1361.5000 39776.0000 19060.5000 16784.0000 13366.5000 10874.5000 1746.0000 22599.5000 20167.0000 12523.5000 2374.5000 11574.5000 34827.0000 15744.0000 2349.0000 18346.5000 12615.5000 1415.0000 28760.0000 2327.5000 26179.0000 17608.0000 26378.0000 27447.5000 13619.5000 24970.5000 20007.5000 27813.0000 22859.5000 26111.0000 20528.0000 20505.5000 15991.5000 16449.0000 12314.5000 15497.0000 22578.0000 29404.0000 10801.5000 33672.0000 13961.5000 a-hydroxyisovalerate-3.5743096 6250.0000 3710.5000 2724.0000 2758.0000 3419.0000 4611.0000 4246.5000 3492.5000 4616.5000 7776.0000 3118.5000 5631.0000 5394.0000 3229.0000 3917.0000 4313.0000 3713.0000 3179.5000 3805.5000 2769.5000 4443.0000 4143.5000 3475.5000 5466.5000 5722.0000 4705.0000 4428.5000 2968.0000 3362.5000 4105.5000 3195.5000 4840.0000 4153.5000 4625.0000 4887.5000 4824.5000 3388.5000 3036.5000 4737.0000 4189.5000 3386.5000 3776.0000 3504.0000 4284.0000 3961.5000 AlaPheArg 2087.0000 2790.0000 4225.5000 3489.5000 3279.5000 3394.0000 3521.5000 2319.0000 2358.0000 2300.5000 2306.0000 2714.0000 2712.0000 2615.5000 2727.0000 2699.5000 2821.0000 3024.0000 2900.0000 2887.0000 1974.0000 2085.5000 1806.5000 1923.5000 1983.5000 2624.0000 2459.5000 2183.0000 2191.0000 2319.0000 2466.0000 2636.5000 2585.5000 2473.5000 2096.5000 3521.0000 3595.0000 3242.0000 3236.5000 2948.0000 2325.0000 1883.5000 2210.0000 2506.5000 2594.5000 alpha-hydroxyisobutyrate 8969.0000 9506.5000 4156.5000 11025.5000 7155.0000 7408.0000 4561.5000 5863.0000 8494.0000 9054.5000 5091.5000 13874.0000 19159.0000 7360.5000 8571.5000 6274.5000 7899.0000 6689.0000 10810.5000 5923.5000 5587.5000 9538.0000 8285.5000 18897.5000 5236.0000 7514.0000 4910.0000 4195.5000 4980.5000 5352.0000 4714.5000 8515.5000 11175.5000 7281.0000 7718.5000 7169.5000 11885.5000 26369.5000 4456.0000 5731.5000 6125.0000 5498.5000 19437.0000 13166.0000 9347.0000 alpha-hydroxyisobutyrate-1.2596271 2087.5000 2184.0000 1662.0000 2244.0000 1797.0000 1641.0000 1938.0000 1888.0000 2051.0000 1377.0000 1787.0000 1930.5000 2358.0000 1992.0000 2408.5000 2168.5000 2553.0000 1743.0000 1693.5000 2299.0000 2068.0000 1480.5000 1928.5000 1511.0000 2080.5000 1598.0000 2001.0000 2100.0000 1689.5000 1417.0000 1612.5000 1849.0000 2407.0000 1747.0000 1661.5000 2137.0000 1613.0000 1973.0000 1474.0000 1104.0000 1749.0000 alpha-hydroxyisobutyrate-2.5388858 19659.5000 12539.5000 8197.5000 10396.5000 14812.5000 12906.0000 12552.0000 13859.5000 102490.0000 25361.5000 6952.5000 16101.5000 13058.0000 12385.5000 14473.5000 13314.0000 23095.0000 10503.0000 11951.0000 11433.0000 7876.0000 22397.0000 18187.0000 13868.0000 16158.0000 18130.5000 16105.0000 16228.0000 11680.0000 16930.5000 10679.0000 12943.5000 12452.5000 13141.5000 19466.0000 13073.0000 12084.0000 12181.0000 8511.0000 13879.0000 15849.5000 17759.0000 12839.5000 15850.0000 16355.5000 altretamine 2617.5000 1397.0000 1297.0000 1353.5000 2123.5000 2874.5000 2082.0000 1071.5000 1674.5000 2934.5000 2360.0000 2232.5000 1727.5000 1403.0000 1377.0000 2301.0000 1821.5000 2429.5000 1067.0000 4552.5000 1869.5000 1041.0000 3018.5000 2533.5000 5389.0000 3143.0000 1591.0000 1972.0000 2054.0000 1522.0000 1494.0000 2032.0000 3300.5000 1612.0000 1053.5000 1500.0000 2254.5000 1792.0000 1824.0000 1375.0000 1583.0000 1716.5000 4270.0000 ANABASAMINE 2133.5000 1765.0000 1425.0000 2960.5000 2592.0000 1800.0000 2856.0000 3693.0000 1785.5000 3109.5000 2266.5000 2627.5000 1996.5000 1941.5000 2761.5000 1541.0000 2460.5000 1744.0000 1852.0000 2578.0000 3011.5000 2364.0000 1843.5000 1943.0000 1955.5000 2792.5000 3613.0000 1672.0000 2178.0000 2374.0000 2698.0000 2412.0000 2335.0000 2008.5000 1760.0000 1612.0000 2390.0000 1519.0000 3223.0000 2082.5000 1582.5000 3170.5000 2420.5000 2395.5000 Arginine 3072.0000 3284.5000 4459.5000 3583.0000 2319.0000 3233.0000 3445.5000 3252.5000 3063.0000 3858.5000 4523.5000 3881.5000 4104.5000 3452.0000 2926.0000 3748.0000 3140.0000 2859.5000 2200.0000 3071.0000 3696.0000 4573.0000 3089.5000 4361.5000 3417.0000 2722.5000 4036.0000 3900.5000 4585.0000 3211.0000 3826.5000 3721.0000 2674.0000 2677.5000 2670.5000 3192.0000 3078.5000 2830.5000 4163.5000 3303.0000 2654.5000 2716.0000 3089.0000 2553.5000 2668.5000 AsnGlnGln 2204.0000 1331.0000 1603.0000 1908.5000 2312.5000 1898.5000 2358.5000 2088.5000 1406.0000 1229.0000 2033.5000 2144.0000 1626.0000 1659.5000 1945.5000 3122.5000 1842.5000 1648.0000 2315.5000 2056.0000 2604.0000 2868.5000 2182.5000 2340.5000 1914.0000 1675.0000 1459.5000 1209.0000 1507.5000 1075.5000 1406.0000 2269.0000 1569.0000 1933.5000 2388.5000 2879.0000 AspAsp 4666.5000 1950.0000 4412.5000 1993.0000 1646.0000 2947.0000 2420.5000 9935.5000 9561.0000 10107.5000 3941.0000 3370.5000 3633.0000 7649.0000 2211.0000 5796.0000 2485.0000 3167.0000 10072.5000 4051.0000 8086.0000 4344.5000 8611.5000 3537.0000 10062.0000 2684.0000 1557.0000 2094.0000 4053.0000 3924.0000 2213.5000 5321.0000 1757.0000 4375.0000 1885.0000 1700.0000 1890.5000 3241.0000 10209.0000 2610.5000 5418.0000 4661.0000 AspAsp-0.9946096 3469.0000 3386.0000 3280.0000 1491.0000 2350.0000 11834.0000 4137.5000 8661.0000 1722.0000 1977.5000 2514.0000 14025.0000 4268.0000 9532.0000 3569.0000 3002.0000 4363.0000 15204.0000 2690.0000 9841.0000 2343.0000 2888.0000 1924.0000 1883.0000 6177.0000 10292.0000 4239.5000 1771.0000 6118.0000 1711.0000 5353.5000 12576.0000 3375.0000 AspGlu 5454.0000 4465.0000 5359.5000 3974.5000 2795.5000 4194.0000 6140.5000 4152.0000 4842.0000 6448.5000 3677.5000 2683.0000 3620.5000 5716.0000 4460.5000 3509.0000 3229.0000 7738.5000 3552.5000 5911.0000 2709.0000 3165.5000 6411.5000 4583.0000 4537.0000 4903.5000 3822.0000 2926.5000 2118.5000 3609.5000 3848.0000 6139.0000 5330.5000 4771.0000 3693.5000 5663.0000 2952.5000 5968.0000 6008.5000 4154.5000 1960.0000 3686.0000 Atovaquone 1513.5000 1486.5000 2285.0000 2489.5000 1941.5000 1792.5000 1709.5000 1501.0000 1720.0000 2544.5000 1554.5000 2044.0000 6123.0000 1611.5000 1954.0000 1472.0000 1084.0000 2648.0000 2390.0000 2194.5000 1596.5000 1685.5000 1719.0000 2337.0000 1864.0000 1895.0000 1698.0000 1304.5000 BENZANTHRONE 3383.5000 2223.0000 1791.0000 1441.0000 2002.0000 2185.0000 3856.5000 1993.0000 1423.0000 4350.0000 1355.0000 1463.0000 1718.0000 2007.0000 4183.0000 3119.0000 2355.0000 2748.5000 2862.5000 2712.0000 2882.0000 1482.0000 3011.0000 1072.0000 1966.0000 1772.0000 2428.5000 1991.5000 1857.0000 1952.0000 1816.0000 2446.0000 3515.0000 2238.0000 1523.5000 2619.5000 BENZANTHRONE-2.6784797 19767.5000 16532.5000 8208.5000 14049.0000 13249.5000 15114.0000 12285.0000 16130.5000 21646.0000 17815.0000 5744.5000 22162.5000 10014.5000 15540.5000 9616.5000 11604.0000 20216.5000 17080.5000 16327.5000 14701.0000 14440.5000 17889.0000 24918.5000 29140.0000 20925.0000 19670.0000 15112.0000 22469.0000 20330.5000 13948.0000 12224.5000 17123.0000 8317.0000 16805.0000 19059.0000 18892.0000 12741.0000 20840.0000 9670.5000 13483.5000 11958.5000 23531.5000 23364.5000 21818.5000 19003.0000 BENZANTHRONE-3.2888675 7118.5000 5038.0000 2542.0000 4273.0000 5825.5000 8127.0000 5134.0000 4996.0000 4218.5000 5863.5000 4703.0000 5213.0000 5170.0000 6386.5000 5634.0000 3210.0000 8133.0000 4289.5000 4694.5000 5719.5000 7321.0000 7707.5000 7215.0000 7281.0000 7072.5000 4592.5000 6767.0000 7932.0000 4285.0000 6566.5000 5041.0000 6391.5000 5477.5000 6323.5000 5632.5000 4971.0000 4228.0000 4263.5000 3618.0000 4130.0000 5478.0000 7859.0000 4565.5000 8315.0000 5797.0000 BENZANTHRONE-3.462548 1280.0000 1381.5000 1276.0000 1882.5000 1859.0000 1134.0000 1056.0000 1415.0000 1224.0000 1778.0000 1208.5000 1293.5000 1856.0000 1346.0000 1250.5000 2054.5000 1858.0000 1372.0000 1504.0000 1195.0000 1280.5000 1276.5000 1457.5000 1186.0000 1911.0000 1169.0000 1198.0000 1376.0000 1251.0000 1163.0000 1123.0000 2188.5000 1363.5000 2082.0000 BENZANTHRONE-3.5734656 4381.5000 2674.0000 1526.5000 2075.5000 2361.5000 2898.5000 3526.0000 2430.5000 3505.0000 4379.0000 2094.5000 4099.0000 3728.5000 2552.0000 3581.5000 3609.0000 2784.5000 2460.0000 3226.5000 2290.0000 3994.0000 3742.5000 3347.0000 4609.0000 3162.5000 3382.5000 4168.5000 2845.5000 2649.0000 4091.0000 2538.5000 3367.5000 3047.0000 3311.0000 3807.0000 2929.5000 2568.0000 2746.5000 3067.5000 3185.5000 3260.5000 2855.0000 3733.0000 3161.0000 3287.0000 BENZANTHRONE-3.7885036 27748.0000 18652.5000 8238.5000 11159.0000 9491.0000 11096.5000 10276.0000 17868.0000 13603.0000 15222.0000 10220.5000 12387.5000 9025.0000 9516.5000 19046.0000 11526.0000 20158.0000 13280.0000 17963.0000 13739.0000 15027.0000 18801.0000 17105.5000 15864.5000 18646.0000 13728.0000 13585.5000 15281.0000 14645.5000 16722.5000 12504.5000 12931.0000 10599.5000 18910.5000 21481.0000 11605.0000 10724.5000 12159.5000 13297.0000 16543.5000 14935.0000 17170.5000 13123.5000 18725.5000 15198.0000 beta-Alanine 1799.0000 1321.0000 1008.0000 1439.5000 14366.0000 40529.0000 1231.5000 2125.5000 1148.5000 29321.0000 1611.0000 1502.0000 1047.0000 17721.0000 1306.0000 2159.0000 1573.0000 1414.0000 1428.0000 1166.0000 1004.0000 17439.0000 1239.0000 1529.5000 1186.0000 1056.0000 25060.0000 1389.0000 1310.5000 1895.5000 34688.0000 1033.0000 1876.0000 beta-Alanine-0.95868075 30531.5000 39352.5000 28156.5000 33773.0000 29142.0000 15815.5000 26042.5000 33294.0000 37082.0000 29736.5000 32430.5000 38112.5000 16677.0000 36434.0000 26927.0000 29792.5000 35609.0000 33639.5000 21047.5000 28515.5000 36415.0000 40591.0000 34114.5000 37084.5000 33830.5000 39575.5000 37835.5000 33504.5000 39018.5000 35866.5000 32044.0000 19423.5000 35991.5000 30433.0000 36032.5000 31136.5000 28123.0000 21143.0000 28190.0000 26030.0000 27690.5000 35080.0000 23257.0000 34225.0000 37791.5000 beta-Alanine-2.1040177 5572.0000 6758.0000 3529.5000 3832.5000 3561.5000 6377.0000 4486.5000 5898.0000 5022.0000 5427.0000 5830.5000 4105.0000 6969.5000 5975.0000 8161.0000 5395.0000 7124.0000 1791.0000 4912.5000 3815.0000 7055.0000 6340.0000 7160.5000 4512.5000 7794.5000 5540.0000 6629.0000 5169.0000 3902.0000 5401.5000 7945.5000 6260.5000 4912.0000 6421.0000 6392.0000 5990.5000 3519.5000 5522.0000 2403.5000 6495.5000 8098.5000 6571.5000 4187.5000 6550.0000 6857.5000 beta-D-Glucopyranosiduronicacid_2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl 3598.0000 4137.5000 1805.0000 4900.5000 2678.0000 2598.0000 1972.5000 1888.0000 2561.5000 3873.0000 7049.5000 6973.5000 5540.5000 6449.5000 7530.5000 5495.0000 7899.5000 4231.0000 7899.0000 5919.0000 6044.5000 6117.5000 4274.0000 4260.0000 4807.5000 5916.5000 4497.0000 5490.0000 3910.5000 3645.0000 5762.0000 6099.0000 5297.5000 5024.0000 6807.0000 3713.5000 4778.5000 3596.0000 3390.5000 2514.0000 3966.0000 4002.0000 4667.0000 1881.0000 beta-D-Glucopyranosiduronicacid_2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl-10.241287 4501.5000 6226.5000 6526.0000 1891.0000 5837.0000 4851.5000 2624.5000 3175.0000 3156.5000 2751.0000 2557.5000 2047.5000 3810.0000 2354.5000 2381.5000 4525.5000 2472.0000 2275.5000 2125.0000 5667.0000 1838.0000 2059.0000 3920.0000 1850.0000 2134.5000 2067.0000 2182.0000 1838.5000 2728.5000 4408.0000 3585.0000 2681.5000 3614.5000 2776.0000 5141.0000 4187.5000 4531.0000 4595.0000 5123.5000 3911.0000 2466.5000 2621.5000 1355.5000 3789.0000 beta-hydroxybutyrate 27824.0000 21646.0000 1042.0000 1148.0000 14054.0000 1311.5000 1279.0000 1577.5000 10542.5000 17046.0000 1548.5000 1542.5000 24574.0000 26547.5000 1878.5000 16323.5000 1259.0000 12577.0000 29997.0000 1803.5000 28767.0000 1939.5000 1909.5000 1173.0000 2157.0000 1185.5000 2086.5000 1539.0000 2132.0000 1450.0000 2328.5000 1757.0000 1443.0000 1551.5000 2351.0000 10684.5000 2438.5000 14041.0000 b-Glucose 13339.5000 12859.5000 24939.5000 14262.0000 17050.0000 30319.5000 2658.5000 16728.5000 5047.5000 20243.5000 15462.0000 9817.0000 10235.5000 27442.0000 1942.5000 23168.0000 10011.0000 5586.5000 44007.5000 13353.5000 9289.0000 10085.0000 37469.0000 6409.5000 5346.0000 18424.5000 26294.0000 5970.5000 1727.0000 3099.0000 14503.0000 20284.5000 11554.5000 11715.5000 19977.0000 43336.0000 38345.5000 31712.0000 23969.5000 Biotinamide 4544.0000 1800.0000 2594.0000 3023.5000 3879.5000 2793.5000 3892.5000 4447.5000 2802.5000 5482.0000 3635.5000 2309.0000 3045.5000 2996.0000 3752.0000 2697.5000 3778.0000 4299.0000 1831.0000 2902.5000 4042.5000 3247.0000 7058.5000 2863.0000 3050.0000 4426.0000 3978.5000 3922.5000 2826.5000 3204.5000 4957.5000 3597.5000 5420.5000 3803.0000 4516.0000 1525.0000 2576.5000 3507.0000 2912.5000 3025.0000 9173.0000 3401.5000 4328.5000 4680.0000 Bromopyruvicacid 4868.0000 5036.5000 4294.5000 4894.0000 4697.5000 4751.5000 4744.5000 4897.0000 5695.0000 4095.0000 5348.0000 5546.0000 4508.5000 4559.5000 4281.0000 4505.0000 5085.0000 4877.0000 3929.5000 5722.0000 4258.0000 5449.5000 5728.0000 4716.0000 5032.0000 4636.0000 4907.0000 4954.0000 5401.5000 5101.5000 5454.0000 4564.5000 4086.5000 4507.0000 4259.0000 4376.5000 4634.0000 5553.5000 5704.0000 B-ureidoisobutyricacid 136884.5000 65982.0000 61069.0000 78348.5000 111950.5000 79047.0000 104595.0000 120842.0000 117573.5000 33000.5000 44814.5000 109492.0000 78831.0000 91919.0000 92942.0000 116358.5000 60495.0000 123445.0000 93998.5000 61337.0000 104143.5000 99136.5000 89514.0000 146152.5000 101061.5000 114851.5000 143808.0000 126687.5000 62609.5000 113677.0000 91120.5000 75478.5000 98277.5000 112903.0000 108538.5000 131923.0000 58814.0000 95019.5000 68287.5000 64951.5000 98657.0000 81652.0000 74506.0000 75660.5000 102576.5000 Ceramide(d18:1/26:1(17Z)) 4088.5000 7804.0000 3226.0000 5774.5000 3978.0000 4566.0000 6948.5000 4112.0000 3574.0000 3894.5000 3925.0000 4503.0000 6683.0000 4004.0000 3986.0000 3881.0000 7176.0000 6134.5000 3818.0000 3838.5000 3780.5000 5000.5000 3562.5000 6474.5000 6824.0000 4263.0000 7966.0000 5833.0000 3788.0000 5454.0000 5936.5000 6568.0000 5275.0000 3104.0000 3825.0000 7698.0000 7197.0000 3607.5000 3853.0000 3799.0000 4891.0000 3972.5000 Cer(d18:0/18:0) 10789.0000 4984.5000 10484.0000 12377.0000 4047.5000 3936.0000 4451.5000 4563.5000 4752.5000 7988.5000 11746.0000 5585.0000 12137.5000 8051.5000 4402.0000 4599.5000 4306.0000 17226.5000 4359.5000 9100.5000 4694.5000 8277.5000 4650.5000 4830.5000 11386.5000 17759.5000 10943.5000 13501.0000 4930.0000 22409.0000 12899.5000 8642.5000 11399.5000 5115.0000 4055.0000 4681.0000 10718.5000 4259.0000 12010.0000 4851.0000 13566.0000 5113.0000 13665.0000 4969.0000 CerP(d18:1/22:0) 9435.0000 9180.0000 3289.5000 6585.0000 3596.0000 8891.5000 9749.5000 4849.5000 7315.0000 6753.0000 17800.0000 5034.5000 7514.0000 6633.5000 7869.0000 2668.0000 6236.0000 12538.0000 3187.0000 6533.0000 6859.5000 7188.5000 5755.5000 7585.0000 5680.0000 2428.0000 7090.0000 3121.0000 5554.5000 8652.0000 4371.0000 5615.0000 11858.0000 7643.0000 6046.0000 Chloralhydrate 22184.0000 19719.5000 22724.0000 20726.5000 21193.0000 21595.0000 20866.5000 20373.0000 21635.5000 22027.0000 21783.5000 22063.0000 20756.0000 22098.0000 22822.5000 21057.0000 12101.5000 21437.0000 22016.0000 21328.0000 22898.5000 22570.0000 22087.0000 20399.0000 23082.5000 23027.5000 17400.5000 21949.5000 22325.5000 20248.5000 20877.0000 21179.5000 22994.5000 22973.5000 21960.0000 20524.0000 20526.5000 20524.5000 21261.0000 22505.0000 20867.5000 22816.0000 22217.0000 22084.5000 22102.5000 Chlorogenicacid 60382.0000 59915.5000 33553.5000 32926.5000 29252.5000 69183.5000 52621.0000 33944.5000 36013.5000 36753.5000 44953.0000 66851.0000 29348.0000 31941.5000 45737.0000 36578.0000 44374.5000 33682.0000 46465.0000 32534.5000 48338.5000 35749.5000 53262.0000 33507.5000 80168.5000 50991.5000 47658.0000 40338.0000 24241.0000 41304.0000 41870.5000 40350.0000 74589.0000 48528.5000 26428.5000 46658.5000 36078.0000 28124.0000 41924.0000 57401.0000 55896.0000 30055.5000 21773.0000 49938.5000 97027.5000 Cilastatin 13044.5000 11550.5000 9999.0000 11667.5000 8441.5000 9741.5000 8801.0000 16149.5000 21087.5000 7079.5000 17041.0000 13118.0000 12571.5000 13297.0000 8912.0000 10945.5000 7324.5000 14585.0000 13314.5000 15073.5000 14066.5000 18857.5000 11873.5000 25313.0000 8757.5000 11308.0000 13685.5000 12803.0000 15072.0000 9383.5000 14195.0000 12936.0000 11417.0000 13164.0000 13566.0000 14801.0000 9521.5000 11851.5000 12342.5000 11000.0000 12661.0000 20433.5000 16046.5000 11375.0000 9798.0000 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylicacid 20366.0000 19511.5000 28285.0000 10080.5000 7382.0000 65222.0000 19700.0000 18220.0000 10819.0000 47863.0000 12578.0000 32393.0000 44104.5000 17614.0000 77762.0000 7668.0000 17570.0000 9587.5000 9176.0000 13037.0000 18377.0000 16097.0000 6814.0000 17428.0000 29278.0000 7486.0000 2359.0000 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylicacid-0.9427811 29833.0000 18752.0000 12808.5000 6016.0000 41873.5000 30639.0000 34359.5000 54409.5000 11723.0000 21107.5000 70041.5000 91408.0000 16990.0000 62302.0000 46195.5000 31769.5000 47094.5000 40695.5000 28401.0000 36588.0000 25815.0000 48837.0000 17827.0000 28056.0000 18174.0000 50127.0000 9061.5000 29036.0000 19043.0000 6101.0000 17677.0000 48656.5000 26877.0000 21818.5000 40131.0000 5898.0000 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylicacid-1.3130308 2943.0000 3985.0000 4560.0000 6515.0000 3731.5000 3041.5000 4152.0000 3921.0000 2930.5000 3178.0000 4589.0000 3594.0000 3075.0000 3219.0000 3757.5000 4924.0000 3326.0000 4877.0000 6481.0000 2845.0000 3129.0000 3471.5000 3568.0000 4883.5000 3505.5000 3955.0000 3667.5000 2660.0000 2725.0000 2310.5000 3280.5000 4828.0000 3555.0000 3330.5000 2200.5000 4543.5000 3754.5000 3882.0000 2706.5000 4698.5000 3745.0000 2666.5000 4791.5000 4126.0000 5265.0000 Citraconicacid 1951.0000 20883.5000 11375.0000 6715.0000 7119.5000 11733.5000 18182.0000 3587.0000 1982.0000 17390.0000 1201.5000 4954.5000 2365.5000 1400.0000 19363.0000 1610.5000 2591.0000 3348.0000 4480.5000 2721.5000 3415.0000 23290.0000 26207.5000 12740.5000 13752.0000 13214.0000 20656.5000 12084.5000 1696.0000 10558.5000 16038.0000 3576.5000 clavuloneI 2749.5000 3351.0000 3837.5000 2312.0000 2780.5000 4127.0000 4281.0000 1912.5000 2002.0000 2719.5000 3977.0000 3242.0000 3048.0000 3331.0000 3033.5000 3020.0000 3015.5000 4274.5000 3937.0000 1858.0000 2761.5000 2576.5000 3759.5000 2977.0000 2929.5000 2664.5000 2125.0000 4368.5000 3059.0000 4212.5000 3013.0000 3637.0000 3280.0000 2595.5000 2548.5000 2790.0000 2292.5000 2062.0000 2423.0000 2863.5000 Creatine 7774.5000 9199.5000 6548.0000 7241.5000 6892.5000 7087.5000 10410.0000 7875.5000 8758.5000 7201.0000 7743.0000 9000.5000 6500.0000 9259.0000 6472.5000 7259.5000 8234.0000 7871.5000 9363.5000 6351.5000 8992.5000 10211.5000 8131.0000 9017.5000 8451.5000 10159.0000 9097.0000 7740.0000 9122.5000 8754.0000 7885.5000 8446.5000 9430.0000 7893.0000 9099.0000 6916.5000 6458.0000 7279.5000 7354.5000 6956.0000 6466.5000 8248.0000 9744.0000 8330.5000 9071.0000 Creatinine 80631.5000 77863.5000 52597.5000 60699.0000 40191.5000 52693.0000 51701.5000 79589.5000 51464.5000 83073.5000 68770.0000 61128.5000 64319.5000 63049.5000 87544.5000 54098.5000 59685.5000 42963.5000 53638.0000 47736.0000 77081.5000 66211.5000 83357.5000 65289.0000 77437.0000 56382.0000 67710.5000 52509.0000 49811.0000 77578.0000 68306.0000 54212.5000 53557.0000 64272.0000 56346.5000 60823.0000 49249.0000 46880.0000 57001.0000 75238.5000 80024.0000 47162.5000 57062.0000 73133.0000 59613.0000 cysteine 1914.5000 2264.5000 1063.0000 1217.0000 1006.0000 1098.5000 1234.5000 1744.5000 1529.5000 1444.5000 1362.0000 1813.0000 2492.0000 2351.0000 3404.5000 1166.0000 1675.5000 2273.0000 1912.0000 2492.5000 2737.0000 1707.0000 2469.0000 1870.0000 2460.5000 1126.0000 1214.0000 1697.0000 2188.5000 1206.0000 2471.5000 1366.0000 2192.0000 1308.0000 2790.0000 1204.5000 1555.5000 1981.0000 8223.5000 D1-2-Hydroxymethylethisterone 41052.0000 90792.0000 96935.0000 46200.0000 94301.0000 34595.0000 95307.0000 78072.5000 77337.5000 37156.0000 70709.0000 84372.5000 47476.0000 72066.5000 90628.5000 46555.0000 46197.5000 89681.0000 46769.0000 47088.5000 36582.0000 68799.0000 74404.5000 71677.5000 62411.0000 43759.5000 46469.5000 84648.5000 34872.0000 78548.0000 89567.5000 83007.5000 43691.5000 82052.5000 43869.0000 92790.0000 91004.0000 40534.5000 46621.0000 74582.0000 72248.0000 75510.0000 78560.5000 60589.5000 76616.5000 D1-2-Hydroxymethylethisterone-11.336955 37591.0000 3766.0000 3397.5000 49554.0000 4113.0000 58405.5000 4013.0000 43280.5000 12848.5000 14246.0000 2762.5000 16563.0000 4068.5000 47990.5000 45337.0000 3741.5000 46463.5000 90746.0000 40305.5000 7258.5000 3105.0000 4075.0000 75904.0000 2855.0000 7843.5000 3691.5000 49998.5000 18214.0000 3372.0000 4434.5000 3970.0000 52436.0000 44867.0000 3457.0000 8935.5000 9598.0000 4266.0000 2445.0000 3675.5000 D1-2-Hydroxymethylethisterone-11.481426 13969.0000 12652.0000 16006.5000 15319.5000 16390.5000 9807.0000 16326.0000 14040.5000 14392.5000 14806.0000 13167.5000 14549.5000 16712.0000 15520.0000 14689.0000 10129.0000 14908.5000 14957.0000 9563.0000 9903.5000 8749.0000 13801.0000 13159.0000 13008.0000 13018.5000 14582.0000 14464.5000 13920.5000 14924.5000 13781.5000 15484.5000 15628.0000 16179.0000 15206.0000 13580.5000 15756.5000 16709.5000 15731.5000 8905.0000 15867.0000 14323.5000 13568.0000 13374.0000 13080.0000 14027.5000 D-Biotin 1133.0000 1063.0000 1046.0000 1023.0000 1282.5000 1323.5000 1069.0000 1077.5000 1105.0000 1159.5000 1678.0000 1250.5000 1106.5000 1005.0000 1603.0000 1013.0000 1090.0000 1121.5000 1317.5000 1215.5000 1670.5000 Dehydroascorbicacid 18173.5000 11951.5000 7579.0000 18939.0000 9256.0000 13075.0000 8937.5000 10591.0000 10508.5000 9067.0000 10364.0000 10758.5000 10682.5000 11539.0000 9889.5000 13009.5000 6921.0000 13377.5000 21922.0000 8029.0000 7514.5000 20132.5000 17199.5000 17315.0000 9724.5000 12245.0000 11883.0000 7513.5000 11466.5000 9458.5000 9862.5000 18646.0000 8107.5000 9575.0000 8977.5000 22173.0000 11513.5000 18834.0000 9290.0000 23324.0000 10405.5000 12322.0000 17277.5000 13339.0000 13985.5000 Deoxyribose 2117.0000 1538.0000 1577.0000 1533.0000 2926.0000 2662.5000 4906.0000 1305.0000 1092.5000 1290.0000 1009.0000 3187.5000 1796.5000 2282.0000 1860.0000 1183.5000 1529.0000 1877.0000 1474.5000 1634.0000 2465.5000 1866.5000 2656.5000 2679.5000 Deoxyribose-2.4220703 5253.5000 5047.0000 2577.0000 3617.5000 3195.0000 3682.5000 3839.5000 4841.5000 4049.0000 3762.0000 5847.0000 5158.5000 4216.0000 2632.0000 9195.0000 3696.0000 5867.0000 4571.5000 3173.0000 4191.0000 6094.0000 4363.5000 4288.5000 8764.0000 4938.5000 5566.0000 2681.5000 3258.5000 6558.0000 4471.5000 6363.0000 5055.0000 6145.0000 4128.0000 2996.0000 4028.0000 2498.5000 3098.0000 5164.5000 6706.0000 4082.5000 5023.5000 6179.5000 5775.0000 Deoxyuridinemonophosphate(dUMP) 1336.5000 1593.0000 1325.5000 1049.5000 1387.5000 1405.5000 1482.5000 1224.5000 1537.5000 1191.0000 1013.0000 1080.5000 1253.5000 1611.0000 1865.0000 1371.5000 1337.5000 1044.5000 1357.0000 1264.0000 1149.0000 1643.0000 1279.0000 1258.5000 1730.5000 1496.0000 1601.0000 1158.0000 2001.5000 1902.0000 1065.5000 1270.5000 1161.0000 1411.5000 1136.0000 1183.5000 1078.5000 1567.5000 1280.5000 1833.0000 1322.0000 1510.5000 1305.0000 1277.5000 1791.0000 D-Homoserine 6201.0000 4555.5000 4897.0000 4178.0000 5007.5000 3844.0000 5805.5000 6148.5000 5215.5000 5524.5000 7723.0000 6932.5000 3838.5000 5306.5000 3138.5000 4585.0000 4459.0000 5842.5000 4751.0000 4764.0000 4422.5000 4524.0000 6047.5000 8279.5000 4335.0000 3645.5000 6023.5000 4239.0000 4663.5000 4451.0000 5459.5000 5166.5000 4635.5000 8158.5000 3582.0000 8958.5000 4555.0000 5354.5000 5067.0000 4024.5000 4042.0000 5732.0000 5236.0000 3840.0000 6449.5000 Diacetyl 6108.0000 8476.0000 8010.5000 7707.0000 10903.5000 11118.5000 8546.0000 4122.0000 9090.5000 9330.0000 9200.5000 10191.5000 3405.0000 7600.5000 2121.0000 8516.0000 8244.5000 7981.0000 8636.5000 8756.0000 7704.0000 9901.5000 8751.5000 8680.5000 10397.5000 6830.0000 9999.0000 8429.0000 9201.0000 8930.5000 7431.0000 8285.5000 9738.5000 9822.5000 7948.5000 8201.0000 8337.5000 7506.0000 9466.5000 8887.0000 7980.5000 9256.0000 7446.0000 8859.5000 10527.0000 Diacetyl-1.0001581 8400.0000 5258.5000 2549.5000 1807.0000 1672.0000 1265.0000 2316.0000 4714.5000 2568.0000 2038.0000 6314.0000 3711.0000 3402.0000 2524.5000 2150.0000 4278.0000 4798.0000 3016.0000 2242.5000 3261.5000 3283.5000 2903.0000 1376.5000 2422.0000 2073.0000 1636.0000 Diacetyl-1.2288649 47834.5000 1627.0000 35150.5000 54617.0000 37326.5000 2867.0000 20329.0000 37140.5000 37405.5000 31909.0000 36471.0000 40831.0000 1636.0000 45285.5000 38868.5000 49880.5000 27337.5000 51178.0000 1312.5000 32424.5000 25782.0000 54869.0000 46218.0000 59185.5000 34186.5000 45743.5000 44168.5000 26243.0000 41783.0000 34919.0000 20500.5000 1821.5000 4283.5000 20236.5000 17645.5000 1497.0000 28651.5000 51841.5000 2529.0000 6490.0000 36291.0000 44619.0000 62119.0000 48252.5000 50677.5000 DICHLORODIPHENYLTRICHLOROETHANE 1220.5000 1461.0000 1382.5000 2244.5000 2417.5000 1443.5000 1010.0000 2816.0000 2802.0000 1094.0000 2138.5000 1145.0000 3050.5000 2587.0000 1287.0000 1201.0000 1022.5000 1343.5000 1206.0000 1175.0000 1130.0000 1619.5000 Dihydromyricetin 10779.5000 8659.5000 6079.5000 10973.0000 7919.5000 7991.5000 6372.0000 9083.0000 7232.5000 11034.5000 5828.5000 6254.0000 6551.0000 6720.5000 8492.5000 6471.5000 5741.5000 7087.5000 9545.5000 4264.5000 5065.5000 6816.0000 7819.0000 10608.0000 7546.5000 6897.5000 7232.0000 6112.5000 9012.0000 5317.5000 6337.0000 9487.5000 4524.0000 7822.5000 4134.5000 12031.0000 6977.0000 6840.5000 4869.5000 9226.0000 7049.5000 6217.0000 6847.5000 8491.0000 6214.5000 Dihydroxyacetone(glycerone) 713456.5000 507571.5000 403978.0000 400549.5000 589744.0000 655162.0000 492659.5000 476440.5000 684510.0000 534161.0000 748837.5000 569691.0000 430824.0000 549914.0000 493272.5000 574822.5000 463203.0000 527888.5000 538866.0000 480759.5000 557817.0000 626293.5000 547206.0000 478756.5000 658687.5000 598920.0000 570703.0000 484945.0000 604482.5000 546075.5000 511838.0000 625874.0000 730140.0000 754938.5000 541023.0000 498845.5000 454197.0000 427310.5000 520455.5000 631787.0000 494084.0000 746530.0000 510211.5000 556322.0000 571496.0000 Dihydroxyacetone(glycerone)-1.2817216 2273713.5000 2354570.0000 1803466.0000 1798472.5000 2061763.0000 1495002.0000 1869815.5000 2025472.5000 2112078.5000 2043614.5000 1858949.5000 1949213.5000 1925646.5000 2240119.0000 2210317.0000 2229227.5000 1690113.0000 1798613.0000 1200158.0000 1714983.0000 1048021.0000 2620121.0000 2017102.0000 2629142.5000 2656284.5000 2338627.5000 2005026.5000 2072117.0000 2704588.5000 2512661.0000 2008070.0000 2213317.5000 2132133.0000 1035076.5000 9448.5000 1884840.0000 1452543.0000 1585359.5000 2031555.5000 2087742.5000 2148941.0000 2357341.5000 2216826.5000 2254540.0000 2731654.5000 Dihydroxyacetone(glycerone)-1.3654007 295207.0000 406498.0000 407476.0000 462149.0000 270348.0000 364975.0000 350471.0000 369283.0000 381093.0000 567202.0000 374520.5000 400976.0000 498243.0000 486275.0000 2549137.0000 453881.0000 1215975.0000 544945.0000 286259.0000 433658.0000 450094.0000 462262.0000 157853.0000 234881.0000 329480.0000 267754.0000 1977424.0000 2010864.0000 220243.0000 501678.5000 323673.0000 274317.5000 185556.5000 179745.0000 280696.0000 Dihydroxyacetone(glycerone)-1.4241207 120973.5000 86867.0000 111227.5000 74352.0000 256280.0000 116729.0000 98327.0000 85453.0000 65476.5000 55075.0000 73256.0000 179974.0000 143257.0000 115875.0000 18190.0000 62786.0000 147986.0000 99657.0000 151360.0000 73683.0000 38790.0000 132357.0000 132928.0000 116449.0000 63083.0000 434146.0000 128172.5000 119529.0000 86368.0000 149813.0000 100788.0000 Diphenylmethylphosphineoxide 30217.0000 12594.0000 5330.0000 7504.5000 10771.5000 10863.5000 9848.5000 28152.0000 39542.0000 27383.5000 16607.0000 21936.5000 9011.0000 23230.0000 23335.0000 22875.0000 5244.0000 18384.5000 24659.0000 30577.5000 40385.5000 36748.5000 12814.0000 25220.5000 36773.5000 33210.5000 26074.0000 25687.5000 34995.0000 19634.0000 31948.0000 36534.0000 10582.5000 8969.0000 8974.0000 23516.5000 19988.0000 24987.5000 24085.5000 19937.0000 30035.5000 Ellagicacid 15554.5000 26618.5000 27580.5000 22767.0000 25076.0000 22107.0000 30525.0000 14427.0000 19319.0000 14493.0000 17606.5000 29253.5000 30834.5000 31368.5000 27326.5000 34218.5000 28517.5000 37430.0000 29795.5000 37440.5000 18925.5000 16751.5000 14053.5000 19286.0000 13018.5000 15784.0000 15004.5000 15995.5000 21816.0000 14568.5000 20611.0000 32573.5000 18112.5000 6969.0000 17356.0000 32593.5000 26561.0000 33182.0000 31332.5000 28445.0000 15264.0000 17360.5000 16110.0000 15089.5000 9491.5000 Embelin 113557.5000 119380.5000 112430.5000 108300.5000 113664.0000 110948.0000 103887.0000 112879.5000 115280.5000 111938.5000 116367.5000 120686.5000 116279.0000 116971.5000 112893.5000 114981.5000 110255.0000 109104.0000 109406.0000 111112.0000 118573.0000 113284.5000 110969.5000 118614.0000 117358.0000 117020.0000 119648.5000 112748.5000 117857.0000 116705.0000 113026.5000 115739.5000 111775.0000 119148.0000 115112.0000 113343.0000 112912.5000 116551.5000 115065.5000 109751.0000 111354.0000 110767.5000 112532.5000 110981.5000 120901.5000 Embelin-10.833458 14323.0000 16646.0000 15577.5000 15327.5000 15188.0000 15519.5000 16116.0000 13462.0000 13186.0000 13422.5000 12897.0000 14885.5000 16708.0000 16679.5000 15753.0000 15183.0000 16110.0000 17075.5000 17096.5000 16173.5000 13808.5000 14168.5000 13852.0000 13316.0000 13295.0000 16421.0000 14445.5000 14842.5000 13951.0000 14455.5000 16944.0000 16858.0000 16034.5000 16956.5000 16649.5000 16113.5000 15415.0000 16276.5000 16145.5000 16670.0000 11674.5000 13443.0000 14503.0000 13892.0000 13970.5000 Embelin-14.146105 9985.0000 12291.5000 8536.0000 9916.5000 10198.5000 10384.0000 9571.5000 10769.5000 11389.5000 11537.0000 11106.5000 9085.5000 10135.0000 10548.5000 9829.5000 5722.5000 9432.5000 10076.0000 9942.5000 9116.5000 10317.0000 10670.5000 9827.5000 10791.5000 11141.5000 10460.5000 11709.0000 11556.5000 10267.0000 9635.5000 11398.0000 11083.0000 9695.5000 11435.0000 11091.0000 10780.0000 9801.0000 9305.5000 9596.5000 10449.0000 9723.5000 10464.5000 10798.0000 5455.0000 11222.0000 Embelin-9.5837 5537.0000 4417.5000 4328.0000 3902.5000 3715.5000 3692.5000 7628.5000 4649.0000 5546.5000 4721.5000 5314.5000 4433.0000 4599.5000 4419.0000 4662.0000 3806.0000 4100.0000 4746.5000 4282.0000 3570.5000 4758.0000 4506.5000 4866.5000 4724.0000 5218.5000 4804.0000 4776.0000 5152.5000 5660.5000 5517.0000 4339.5000 4447.0000 4296.0000 4482.5000 4271.0000 4186.5000 3879.5000 3958.0000 4830.0000 4263.5000 5042.0000 4916.5000 5299.5000 5603.5000 5142.0000 EPIAFZELECHIN(2R_3R)(-) 3258.5000 3043.5000 1942.0000 2691.5000 2621.0000 2954.0000 2585.5000 2620.0000 2661.0000 2965.0000 3203.0000 2139.0000 2722.5000 2035.0000 2037.0000 3528.0000 2871.0000 3442.5000 2847.5000 2301.5000 3065.0000 3494.0000 4067.5000 3639.0000 3247.5000 2921.5000 3280.5000 2995.5000 1465.0000 2338.5000 2626.5000 3224.5000 3229.5000 3281.5000 2419.0000 2415.0000 2186.0000 2418.0000 2322.0000 3278.0000 3136.0000 3394.0000 2563.0000 Erythromycin 2517.0000 2486.0000 2093.0000 2140.0000 2409.0000 3093.0000 2531.0000 5147.0000 2802.5000 2390.0000 3738.0000 2044.0000 4488.0000 1992.0000 2732.0000 5219.0000 2705.0000 2739.5000 2866.5000 2869.0000 2439.0000 3457.5000 4343.5000 2719.0000 2677.5000 2461.0000 7281.0000 2580.0000 2574.0000 2524.0000 ethylmalonicacid 1688.0000 2408.5000 1809.0000 1340.0000 1261.0000 2835.5000 1467.0000 1529.0000 1469.0000 1721.0000 1357.0000 1579.0000 2012.5000 2203.0000 2591.0000 1291.0000 1468.5000 1185.5000 1518.0000 1386.0000 1433.0000 1027.0000 2213.0000 Fenofibrate 5265.5000 3714.0000 1206.5000 2761.5000 2094.0000 3274.0000 2287.5000 6521.0000 4573.5000 14206.0000 5011.0000 6580.5000 5278.5000 4036.5000 5064.5000 6744.0000 2946.5000 1499.5000 7305.5000 1690.5000 6834.5000 4985.0000 10313.0000 5853.5000 3063.5000 5983.5000 4721.5000 2080.5000 5366.0000 3587.0000 3324.0000 3204.0000 2591.5000 4000.5000 9291.0000 3207.5000 2566.0000 2722.5000 4855.5000 5069.5000 4595.5000 2760.0000 6092.0000 4262.0000 8794.5000 Fenoterolsulfate 13721.5000 13931.0000 9153.5000 9843.0000 8763.0000 12019.5000 12188.0000 13587.0000 11456.0000 7320.0000 16137.5000 15072.0000 10675.5000 11896.0000 25627.5000 11820.0000 12758.0000 7048.5000 8878.5000 9256.0000 12226.0000 9804.5000 14080.5000 10813.0000 19472.0000 12910.5000 15341.5000 8209.5000 8407.5000 17706.5000 16311.5000 13885.0000 16847.5000 13073.5000 11987.5000 8769.5000 10534.0000 7422.5000 12105.0000 13698.5000 20725.5000 10042.5000 11560.5000 15975.5000 18244.0000 Furan2_5-dicarboxylicacid 2472.5000 2316.0000 2003.5000 1276.0000 2034.5000 2022.0000 2219.5000 1791.5000 1681.0000 1958.0000 2329.0000 2161.5000 2143.5000 1953.5000 2550.0000 1385.0000 2632.5000 3040.0000 1863.5000 1641.5000 3030.5000 2350.5000 3071.0000 1721.0000 2399.5000 2274.0000 1391.0000 2209.5000 1849.0000 2110.5000 2873.5000 1926.0000 2068.0000 1670.5000 2616.0000 2189.0000 2748.0000 1918.5000 2726.5000 2040.0000 2519.5000 3264.5000 2376.5000 2568.0000 Glucoheptonicacid 30966.0000 4520.0000 2097.0000 3695.0000 2735.5000 2709.0000 6373.0000 28163.5000 6643.0000 4441.5000 6708.5000 5606.0000 4097.0000 4560.0000 3674.0000 3988.0000 4853.0000 4600.5000 4900.0000 5268.0000 6767.5000 4535.5000 5612.0000 21317.5000 5133.0000 15387.0000 15918.5000 3892.0000 30665.0000 2359.0000 4466.5000 3934.0000 4207.0000 4006.0000 4479.0000 4228.0000 5549.5000 5915.0000 4675.0000 5123.0000 4537.5000 4882.0000 18624.5000 Glutaconicacid 2287.5000 5106.0000 2484.5000 4235.5000 4235.5000 10657.5000 10419.0000 4571.5000 5612.0000 6817.5000 6021.5000 5472.0000 4388.0000 11482.5000 4046.0000 5577.5000 3126.0000 4616.5000 15215.5000 9801.0000 5037.5000 6242.0000 5907.0000 7196.0000 8175.5000 6825.5000 7330.0000 6082.0000 8262.0000 4232.0000 11451.0000 5076.0000 7753.0000 3388.5000 2013.0000 12428.5000 13585.5000 1904.0000 9830.5000 5820.0000 6960.0000 5955.0000 6225.0000 5670.5000 11443.0000 Glutaconicacid-1.257499 21936.0000 27209.0000 21314.0000 32889.0000 20888.5000 19514.0000 23659.0000 20523.0000 25368.5000 17826.5000 25734.5000 27572.5000 23015.0000 29254.5000 23671.0000 32566.5000 15555.5000 32174.5000 30952.0000 19365.5000 15350.0000 34914.0000 26909.0000 33769.5000 23966.5000 28066.0000 31364.5000 16607.0000 27136.5000 20668.0000 23711.5000 30920.0000 19971.0000 24171.0000 22139.5000 27483.0000 29405.0000 31454.0000 23504.5000 32606.5000 22767.0000 29283.0000 41612.0000 30705.0000 25363.5000 Glutaconicacid-1.6951267 56523.0000 17797.0000 8520.5000 45140.5000 29455.5000 8202.0000 38138.5000 19810.0000 13919.0000 19414.5000 21112.5000 23759.0000 21141.5000 9201.0000 42710.5000 32203.0000 22732.0000 14137.5000 16932.0000 15567.0000 9154.0000 24507.5000 8717.5000 64272.0000 46083.0000 50657.5000 30790.0000 35320.0000 79217.0000 23138.5000 16705.0000 43165.0000 21702.0000 34633.5000 22304.5000 77855.5000 31724.5000 26715.5000 15893.5000 25281.0000 12423.5000 6607.0000 18900.5000 52115.0000 16978.0000 Glutaconicacid-1.7573386 64282.0000 49665.5000 17698.5000 9000.0000 6157.0000 19941.0000 51534.0000 85743.0000 95593.5000 52538.0000 4469.0000 12135.0000 40714.0000 42511.5000 91015.5000 40702.0000 29772.5000 59463.5000 13708.0000 35693.5000 82991.5000 60147.0000 96504.0000 69725.5000 82244.0000 45872.0000 98154.5000 68896.5000 84423.0000 34368.5000 67167.0000 15059.0000 44180.0000 23677.5000 28055.0000 10463.0000 51884.5000 83226.0000 106304.0000 119179.0000 Glutamate 12834.0000 13396.5000 5080.5000 7069.5000 7679.5000 6810.0000 7051.0000 12242.5000 9403.5000 9630.0000 11950.5000 14180.5000 10550.5000 10212.0000 19572.5000 9048.5000 10958.0000 4266.5000 8450.5000 8595.5000 16107.0000 13317.0000 18896.0000 9384.0000 19022.0000 10206.0000 14159.5000 7979.5000 6830.0000 14037.5000 14008.5000 9330.0000 9207.5000 12768.0000 11985.0000 7228.5000 8163.0000 7076.0000 5609.5000 10425.0000 20408.5000 10349.5000 10788.5000 13193.0000 26901.5000 Glutamicacidg-semialdehyde 5234.5000 9847.0000 3068.0000 6577.0000 6226.0000 5278.5000 9446.0000 8121.0000 3583.0000 7491.5000 8288.0000 2825.0000 9280.0000 3935.0000 2242.0000 10591.0000 10590.0000 11535.0000 12717.0000 7711.0000 10234.0000 5345.0000 10411.5000 12124.5000 3402.0000 7149.0000 5713.5000 7195.0000 5920.0000 7945.0000 3181.0000 12153.0000 2391.0000 2482.0000 7478.5000 8586.5000 Glutaral(Glutaraldehyde) 5915.5000 4187.0000 2616.0000 2788.0000 2240.0000 3651.0000 3056.0000 3729.0000 3020.5000 3363.5000 4124.5000 3328.0000 2807.5000 3370.5000 5453.0000 2794.0000 4067.5000 2542.0000 3511.5000 3156.5000 5034.0000 4607.5000 4710.0000 5085.0000 4659.0000 4077.0000 5450.5000 3867.5000 2376.5000 5384.5000 3377.5000 3187.0000 3795.0000 5500.0000 3631.0000 3120.0000 3100.0000 2702.0000 3191.0000 3950.0000 5538.5000 4002.0000 3387.5000 4446.5000 7807.5000 glyceraldehyde 26114.0000 34871.5000 23780.0000 14211.5000 19882.0000 21109.5000 11066.0000 44615.0000 31876.0000 30839.5000 47700.5000 19488.0000 30287.0000 26665.0000 17817.0000 27234.5000 20082.0000 6549.0000 17259.0000 38942.0000 23577.0000 26880.5000 30488.5000 23995.5000 32557.5000 28324.0000 20373.0000 32717.0000 22753.0000 25555.0000 34500.0000 16717.0000 34763.5000 26850.0000 21174.0000 20883.0000 25695.0000 27360.5000 21526.0000 13834.0000 29715.5000 48271.0000 25353.0000 35610.5000 Glycericacid 132834.5000 46987.5000 35221.0000 55608.0000 63526.0000 50469.0000 43671.5000 137681.0000 89543.5000 123574.0000 108033.0000 174607.0000 46414.5000 137758.5000 123933.0000 72470.0000 69876.5000 127619.5000 50593.5000 74298.5000 109445.5000 162074.5000 134641.0000 80299.5000 117466.5000 126829.5000 82332.0000 111987.5000 130177.0000 131019.0000 49760.0000 39586.0000 48145.5000 58286.5000 63496.0000 53116.0000 41960.0000 53695.5000 53173.0000 44361.0000 123599.0000 151284.5000 93517.0000 126936.5000 384212.0000 Glycine 4112.5000 3262.5000 2897.0000 3432.0000 2043.5000 2586.5000 3174.0000 4032.5000 3646.0000 3258.5000 3729.5000 2940.5000 3269.5000 3319.0000 2778.0000 3426.5000 3138.0000 3648.5000 2688.0000 3512.5000 3192.0000 3405.5000 3284.0000 5905.0000 3198.0000 3365.5000 4000.0000 3467.0000 3045.5000 3443.5000 3917.5000 2886.0000 3738.0000 3382.0000 4045.5000 4526.0000 2119.0000 4024.5000 2914.0000 2528.5000 2871.5000 4156.0000 3610.5000 3238.5000 4500.0000 Glycolaldehyde 6569.0000 5380.5000 5300.5000 4951.5000 7182.5000 7440.5000 5677.5000 6604.0000 7533.5000 7223.0000 6508.5000 6867.0000 5146.5000 7185.5000 6058.0000 6869.5000 5955.5000 6868.0000 5768.5000 6135.5000 6778.5000 8155.0000 7194.0000 6207.5000 7508.5000 7468.5000 7612.5000 6641.5000 7128.5000 6804.0000 6393.5000 6080.5000 6664.0000 8127.0000 5953.5000 6183.5000 5361.0000 5322.5000 5867.0000 5413.5000 6953.0000 8818.5000 6749.5000 6243.0000 7263.0000 Glycolicacid 199528.5000 746887.0000 523402.5000 894809.0000 730793.0000 374484.5000 428106.0000 577453.0000 248487.5000 402790.0000 335228.0000 740578.0000 372456.0000 600549.5000 586805.0000 880281.0000 492631.5000 639734.0000 595603.5000 737565.0000 570490.0000 567731.5000 822174.5000 400003.0000 562137.0000 496857.5000 310999.0000 498454.5000 549784.0000 438813.0000 540877.0000 154688.5000 242193.5000 369152.5000 307654.5000 518224.5000 536653.0000 589249.5000 367969.5000 317801.0000 905881.0000 567551.5000 1058047.0000 530291.0000 1043650.0000 Glyoxylicacid 1880.5000 1913.5000 2092.0000 2062.0000 1905.5000 1773.5000 1850.5000 1703.0000 1829.5000 1874.5000 1887.0000 1792.0000 1649.5000 2232.5000 2332.0000 2217.0000 1766.5000 1757.0000 2053.5000 1503.5000 1986.0000 2142.0000 1655.0000 1962.5000 2400.0000 2239.5000 1896.0000 1622.0000 2674.5000 2285.0000 1813.5000 2082.5000 1698.5000 2121.5000 2155.5000 1900.0000 1735.0000 1741.0000 2051.0000 2173.5000 1768.0000 2134.5000 1976.0000 1694.5000 2914.5000 GlyTyrAsn 1405.0000 1333.5000 1910.5000 3244.0000 2175.0000 1269.0000 1225.5000 1301.0000 1054.0000 1702.5000 1475.0000 1946.5000 1222.5000 2204.5000 1213.0000 4604.0000 1256.0000 1727.0000 1200.0000 1502.5000 1607.5000 1274.5000 1092.0000 1368.5000 1836.0000 1253.0000 1688.5000 1124.0000 2716.0000 1765.0000 1302.0000 GPEtn(22:6(4Z_7Z_10Z_13Z_16Z_19Z)/22:6(4Z_7Z_10Z_13Z_16Z_19Z)) 3819.0000 3755.0000 3998.5000 8065.0000 12147.0000 8655.0000 6251.0000 12180.0000 8280.5000 2986.0000 3883.0000 7937.0000 8465.0000 4003.5000 4010.0000 4140.0000 8426.0000 3782.0000 13964.0000 4112.0000 4147.0000 7019.0000 8677.0000 4225.0000 3627.0000 4460.0000 8558.0000 8119.0000 5864.5000 8285.0000 4238.0000 6220.0000 6392.0000 4201.0000 GPSer(18:1(9Z)/18:2(9Z_12Z))[U] 4904.5000 3177.0000 4924.5000 3316.5000 3273.0000 3530.0000 4808.0000 3500.0000 3464.5000 5195.0000 6372.0000 3208.0000 3348.0000 4795.0000 7402.0000 3752.0000 3480.0000 7849.0000 3663.0000 5029.0000 3801.0000 6722.5000 3114.0000 5053.0000 3243.0000 3153.0000 10607.0000 3911.0000 3300.0000 3544.0000 3258.0000 Gulonicacid 11755.0000 14328.5000 8367.5000 11794.0000 11653.5000 17505.5000 11795.0000 14017.5000 14530.5000 15240.5000 12741.0000 25860.0000 10821.5000 12444.5000 12016.0000 16442.5000 11544.0000 8054.5000 8994.5000 10582.5000 12319.5000 11331.0000 17226.0000 11537.5000 18875.0000 10792.0000 11294.5000 8972.5000 13412.0000 13063.0000 11692.5000 10102.5000 14013.5000 14006.0000 12386.0000 11970.5000 11803.5000 12489.0000 16719.0000 18216.5000 11020.0000 12179.0000 12657.0000 11809.5000 16014.0000 Gummiferol 5021.0000 3660.0000 2227.0000 2699.0000 3566.0000 2409.0000 2166.5000 7756.0000 5605.0000 4688.0000 11188.0000 1358.0000 7744.0000 2924.5000 5148.0000 5929.5000 3281.0000 4089.0000 5957.5000 9378.0000 7260.0000 4635.5000 5115.5000 5083.0000 10563.0000 1809.0000 1664.5000 4634.0000 4803.5000 4263.5000 2890.0000 1674.0000 1728.0000 2985.0000 9270.0000 8502.5000 5772.5000 4084.5000 8773.0000 Histidine 7441.5000 6127.0000 7153.0000 5930.0000 6939.0000 8768.5000 6421.0000 7301.0000 7546.5000 6223.5000 9153.5000 7111.0000 8301.0000 6007.5000 6533.0000 6643.0000 4689.5000 9185.0000 8198.5000 6069.0000 5752.5000 5261.5000 5235.5000 12845.0000 6606.0000 6429.0000 8677.0000 5545.0000 5818.0000 7373.0000 8667.0000 7511.0000 7187.0000 6866.0000 5727.0000 8735.5000 7119.0000 6409.0000 10066.0000 6267.0000 6693.5000 10080.0000 6839.0000 6621.0000 5056.5000 Hydroxythiopental 42961.5000 13522.5000 3336.5000 5752.0000 3150.5000 4099.0000 3580.5000 11258.0000 6046.5000 6714.5000 2954.0000 5186.0000 2535.5000 2679.0000 13650.5000 3955.0000 19450.0000 5850.5000 11851.0000 5647.5000 6457.5000 9599.5000 8495.5000 7970.0000 10618.0000 5754.0000 5430.0000 9342.0000 6262.0000 8417.0000 5398.0000 5144.5000 3241.0000 14013.5000 18813.0000 5045.5000 4322.5000 5559.0000 6736.5000 10581.5000 6910.5000 9858.0000 4563.0000 11839.5000 5860.5000 Imidazolone 2745.5000 3950.0000 1673.0000 2358.0000 1744.0000 2758.0000 7588.0000 5047.5000 7538.5000 5259.0000 7599.5000 6792.5000 3630.5000 2701.0000 5193.0000 5792.5000 6121.5000 6608.0000 7924.5000 4706.5000 5861.5000 3828.5000 1539.0000 4930.0000 2587.0000 4226.5000 Iridotrialglucoside 1980.0000 3677.5000 3031.0000 3694.5000 2994.0000 3149.0000 3155.0000 1576.0000 1781.0000 1984.0000 5825.0000 6691.0000 2528.0000 3105.5000 3773.0000 2510.0000 5464.0000 2002.0000 3152.5000 1443.0000 1245.0000 2435.0000 1719.0000 1623.0000 1650.0000 1092.0000 2738.5000 2437.0000 4806.5000 3704.5000 3881.5000 1596.0000 1802.0000 Isoacitretin 38259.0000 22528.0000 3126.0000 5441.5000 3762.5000 3726.0000 36225.0000 3968.5000 5740.0000 14776.0000 1124.0000 4755.0000 13143.0000 20207.0000 21736.5000 23104.0000 5845.0000 29586.0000 28985.0000 30517.0000 23233.0000 39973.0000 2733.0000 4343.0000 1046.0000 3528.0000 37121.0000 28948.0000 4346.5000 4484.0000 21179.5000 15858.5000 4051.0000 21406.0000 12815.5000 Isoacitretin-10.681391 113529.0000 127284.0000 142141.0000 139363.0000 130655.5000 127838.0000 122399.5000 113402.0000 106012.5000 98189.5000 99003.5000 128141.0000 146496.0000 139846.0000 133964.0000 124595.5000 110191.0000 137852.5000 78408.5000 138985.0000 94696.0000 90062.0000 86802.5000 83013.5000 97979.0000 131280.0000 124537.5000 103319.5000 115450.5000 109499.5000 126579.0000 85512.5000 142374.0000 142378.0000 142041.5000 140073.0000 124714.5000 130311.5000 142326.5000 139926.5000 88038.5000 93674.5000 92541.0000 96500.5000 97034.5000 Isoacitretin-10.914413 26344.0000 29419.0000 32116.0000 31282.0000 29353.5000 18797.5000 31456.5000 25712.5000 26497.0000 25618.0000 26141.5000 31544.5000 29281.0000 30063.0000 28662.5000 29282.0000 29898.0000 29599.0000 17596.0000 29913.5000 24936.0000 24190.5000 24111.0000 23800.0000 22529.5000 28139.5000 32490.0000 16932.0000 28769.0000 27634.5000 29404.0000 28343.5000 28914.0000 29717.0000 31560.5000 29715.5000 31046.5000 18023.5000 28213.5000 28637.0000 24373.0000 25537.5000 25546.5000 23024.0000 25446.5000 isoamylnitrite 19620.0000 13494.0000 12542.5000 17238.5000 17516.0000 19127.0000 15199.5000 16972.5000 21736.5000 13467.0000 21118.5000 18724.5000 12786.5000 17442.0000 15134.0000 16480.0000 13700.0000 21853.0000 18156.0000 10761.0000 11189.5000 17170.5000 18733.0000 33516.5000 12570.0000 17269.0000 21914.5000 17556.0000 13280.0000 12141.0000 13746.5000 21062.5000 16435.0000 23990.5000 14652.5000 22708.0000 13150.0000 14995.5000 17730.0000 16063.5000 14576.5000 38395.0000 16451.5000 24025.5000 16867.0000 ISOEUGENITOL 19709.0000 9756.0000 21309.0000 16215.0000 13203.0000 12347.0000 22145.0000 18447.5000 27810.0000 11673.0000 9910.0000 8558.5000 31613.0000 8903.0000 11285.0000 6768.5000 25839.0000 7548.0000 25539.5000 7632.5000 18853.5000 6925.0000 6346.0000 15718.5000 8272.5000 9851.0000 7045.0000 6431.0000 5809.5000 18155.0000 31927.0000 12414.5000 23067.0000 21712.0000 24099.0000 8630.0000 16403.0000 3545.0000 7294.0000 7210.0000 13292.5000 146613.5000 ISOLIQUIRITIGENIN 7239.0000 7482.0000 5281.5000 5349.5000 5518.0000 4843.0000 6066.0000 7549.0000 7273.0000 5021.0000 7542.0000 7033.0000 6978.0000 7270.0000 6787.5000 6528.5000 6230.5000 7042.0000 7019.0000 7364.5000 7964.5000 7988.0000 7741.0000 7556.0000 5589.0000 6029.0000 6515.0000 7225.5000 7213.0000 6800.0000 7106.0000 7910.5000 7183.0000 6638.5000 6866.5000 6068.5000 5359.0000 6619.0000 4714.0000 6486.0000 7495.5000 8125.5000 7758.5000 5758.0000 6652.0000 ISOPIMPINELLIN 7565.0000 3632.0000 6221.5000 5859.0000 7529.5000 4374.5000 4840.0000 4340.5000 5074.0000 4720.5000 4653.0000 3123.0000 12419.0000 7584.0000 3285.0000 5578.0000 2205.0000 2913.0000 11552.0000 3318.0000 8559.0000 8542.0000 8324.5000 9384.5000 5583.5000 2362.0000 10307.0000 6564.0000 6251.0000 5029.0000 KOBUSONE 4961.5000 4452.5000 4479.5000 3825.5000 4346.0000 4183.5000 4284.0000 4589.5000 4464.0000 4591.5000 4511.5000 4502.5000 4503.5000 4629.5000 4326.5000 4522.5000 3820.5000 4069.0000 4143.0000 4306.5000 5010.5000 4989.5000 4533.0000 4997.0000 4692.0000 4686.5000 4806.5000 4627.5000 5062.0000 4370.5000 4229.0000 4511.5000 4612.0000 4187.0000 4745.5000 3813.5000 4228.5000 3959.5000 4002.0000 4159.5000 4661.5000 4875.0000 4812.5000 4766.5000 5052.0000 L-2-Aminoadipicacid 1872.0000 1569.0000 2055.0000 1507.0000 1330.0000 2637.5000 2011.0000 2106.5000 1471.0000 2360.5000 2199.5000 2333.5000 2695.0000 2046.5000 1426.0000 2159.5000 1789.5000 2433.0000 1769.5000 1594.5000 1269.0000 2622.0000 1665.0000 2401.0000 4955.0000 Lactaldehyde 1687.0000 2113.5000 1922.5000 1690.0000 1601.0000 1722.0000 3150.5000 1947.5000 1926.0000 3369.0000 2211.0000 1977.0000 2084.5000 1714.0000 2058.5000 2156.0000 2668.0000 2483.5000 2445.0000 2681.0000 1422.5000 3027.5000 2031.0000 1352.0000 1914.0000 2337.5000 2818.5000 1817.0000 2139.0000 2944.5000 Lactaldehyde-2.5392027 12870.0000 10177.5000 6958.5000 8243.5000 8960.0000 10826.0000 10057.0000 8557.5000 8380.5000 10256.0000 7871.0000 5739.5000 8303.0000 8940.0000 10071.0000 8302.0000 20141.5000 8099.5000 8924.5000 8904.5000 9095.0000 15315.5000 11474.0000 10556.5000 10419.5000 12288.0000 11531.0000 11564.5000 8562.5000 13990.5000 7318.0000 9515.5000 9425.5000 10211.0000 10757.0000 10717.0000 8670.5000 9719.5000 7112.5000 9231.0000 10337.0000 12622.0000 10201.5000 11679.0000 12117.0000 L-arabitol 7225.0000 5929.5000 3498.5000 4070.0000 2926.5000 4546.0000 3537.5000 6388.0000 3438.5000 3076.5000 4169.0000 4401.5000 3912.5000 4443.0000 6824.5000 4293.5000 4825.0000 2605.0000 3423.5000 3705.5000 5565.5000 4751.0000 7426.0000 3770.5000 7570.5000 4706.0000 5766.0000 3187.0000 2916.5000 6936.0000 5507.5000 4259.5000 4066.5000 5681.0000 4519.5000 3721.5000 3930.5000 3452.0000 3474.5000 5916.0000 7037.5000 3786.0000 3698.0000 5224.5000 5729.5000 L-Asparticacidb-semialdehyde 3668.5000 1152.5000 1581.0000 2353.0000 2346.5000 1267.5000 3872.0000 2914.5000 3037.5000 3590.5000 4210.5000 2127.0000 3177.5000 6111.5000 3161.5000 3579.0000 1303.5000 1533.5000 2707.0000 5182.5000 4125.0000 5654.0000 2930.0000 5724.0000 3045.5000 4205.5000 2531.5000 2057.5000 4522.5000 1568.0000 1930.0000 3842.0000 1561.0000 1755.5000 2513.5000 1493.0000 1725.5000 6019.0000 3067.0000 2933.0000 3618.5000 10106.5000 L-Asparticacidb-semialdehyde-1.218115 1197.0000 1816.0000 1222.0000 1852.0000 1410.0000 3445.0000 1139.0000 1130.0000 1300.0000 1980.5000 1484.0000 1272.0000 1830.5000 2496.5000 1216.0000 1647.5000 1088.0000 1849.5000 1420.0000 1879.0000 Lauricacid 2551.5000 2421.5000 2403.0000 2238.0000 2299.0000 2257.5000 2288.5000 2441.0000 2407.0000 2459.0000 2402.0000 2281.5000 2552.5000 2332.0000 2166.5000 2295.0000 2408.5000 2468.0000 2276.0000 2426.0000 2183.5000 2490.0000 2379.5000 2525.0000 2490.5000 2389.0000 2123.0000 2496.0000 2334.0000 2214.0000 2582.5000 2653.0000 2433.0000 2330.5000 2488.5000 2311.0000 2262.0000 2476.5000 2458.5000 2262.0000 2359.5000 2397.0000 2396.5000 2381.0000 2509.5000 Leucine 32229.5000 20063.0000 22528.5000 33625.5000 33353.0000 37552.5000 28884.5000 30142.0000 33984.5000 23333.0000 39502.0000 34522.0000 24465.0000 28233.5000 29235.5000 32833.0000 23831.0000 32446.0000 37147.0000 18037.5000 21690.0000 29167.5000 25333.5000 49635.0000 20940.5000 28706.5000 34398.5000 30605.5000 28580.5000 22407.5000 25893.0000 40522.5000 33238.0000 43512.5000 30692.5000 42650.0000 25966.0000 27937.0000 30179.0000 28321.5000 23786.5000 53859.0000 32322.5000 34967.5000 33454.0000 L-gamma-Cyano-gamma-aminobutyricacid 6810.0000 7677.0000 9322.5000 8421.5000 5575.5000 5779.5000 9333.0000 10690.0000 8617.5000 7021.5000 10090.0000 7999.5000 9078.0000 5151.0000 9623.5000 9260.0000 2447.5000 9592.5000 8014.0000 8484.5000 8372.5000 6342.5000 8673.5000 4736.0000 8318.5000 8662.0000 10732.5000 8994.5000 5727.5000 9248.0000 6754.5000 7857.0000 7295.0000 9594.0000 10527.5000 11779.0000 6273.0000 8082.5000 7074.5000 8195.0000 5155.5000 8935.5000 9757.5000 8683.0000 8341.0000 Lipoamide 8840.0000 3949.0000 4046.0000 3896.5000 3016.5000 4126.0000 3342.0000 5730.5000 6422.0000 2681.5000 7380.5000 2960.0000 3453.5000 1458.0000 4683.5000 3183.5000 4919.0000 1479.0000 1965.0000 2434.0000 8785.0000 5248.5000 2218.0000 1650.5000 8317.5000 5367.0000 5126.5000 4026.0000 1606.0000 1789.5000 1723.0000 8599.5000 1747.0000 3298.5000 34017.0000 Lipoamide-0.91015834 3117.5000 3629.0000 4010.0000 4472.5000 3760.0000 3488.0000 3310.0000 5603.0000 1317.0000 1906.5000 5003.0000 3108.0000 8065.0000 2057.0000 4501.0000 3079.0000 1602.0000 5458.0000 1966.0000 6140.5000 2063.0000 1626.0000 1753.5000 4181.5000 3481.0000 2936.0000 3961.5000 3123.0000 2681.0000 2655.0000 2699.0000 L-Serine 2323.5000 1293.0000 1773.0000 1153.0000 1938.0000 2245.0000 2325.5000 1291.0000 1641.0000 1808.0000 2110.0000 2804.0000 1810.0000 1566.5000 1836.0000 1576.0000 1342.0000 2098.5000 1298.5000 2488.5000 1624.0000 1564.0000 1323.0000 2984.0000 2414.0000 1854.0000 2374.0000 1301.0000 2088.0000 2426.5000 2115.5000 2345.0000 2415.5000 1857.0000 3002.0000 1601.0000 2008.0000 2504.5000 1385.5000 2440.0000 1602.0000 1682.0000 1606.5000 LysTrpArg 1381.5000 1346.0000 1664.5000 1566.0000 1876.0000 1409.0000 1402.0000 1514.5000 1880.5000 1255.0000 1551.0000 1460.5000 1388.0000 1918.5000 1974.0000 1950.5000 1506.5000 1417.0000 1388.0000 1485.5000 1841.0000 1492.0000 1244.0000 1333.0000 1303.5000 1421.0000 1526.5000 1414.5000 1528.5000 1383.5000 1524.5000 1482.0000 1348.0000 1498.0000 1747.0000 1478.0000 1744.5000 1478.0000 2116.5000 1304.0000 1590.5000 1826.0000 1269.0000 1452.0000 LysTrpArg-12.785133 2421.5000 2836.5000 2185.0000 2597.5000 1979.5000 2284.5000 2387.0000 2442.5000 2139.5000 2298.0000 2601.0000 2574.0000 2282.0000 1882.5000 2616.0000 2131.0000 2472.5000 2346.0000 2549.0000 2608.5000 2109.5000 2274.5000 2880.0000 2498.5000 2093.0000 2562.5000 2704.5000 2738.0000 2816.0000 2611.0000 2718.5000 2454.0000 2686.5000 2650.5000 2585.0000 2455.0000 2480.5000 2409.0000 2729.0000 2135.0000 2194.5000 2532.0000 2694.0000 2669.0000 2567.5000 Mannitol 20607.0000 17696.5000 14318.0000 14959.0000 31914.0000 27976.0000 19120.5000 17734.0000 17814.0000 15365.5000 14994.0000 23358.5000 13407.5000 19820.0000 19678.0000 49145.0000 17954.0000 13392.5000 20370.5000 15444.5000 15885.0000 16007.0000 18158.5000 11882.0000 33888.0000 19222.0000 16859.5000 15793.5000 17590.5000 19903.5000 17679.0000 18666.5000 11644.0000 30743.5000 16274.0000 16676.0000 14725.0000 14287.5000 19497.0000 16445.0000 19272.5000 24447.5000 19699.0000 16121.5000 36438.0000 Melphalan 4460.0000 3605.0000 5656.5000 5609.0000 5048.0000 6853.0000 3724.5000 8244.0000 1751.0000 6623.0000 4107.5000 6613.5000 21251.0000 2559.0000 2210.0000 6161.0000 3238.0000 7057.0000 4715.5000 4545.0000 5268.5000 3375.0000 1975.0000 5686.5000 8177.0000 2321.0000 1862.0000 1906.0000 5912.0000 5585.0000 1284.0000 3250.5000 4039.5000 2116.0000 MetGluLys 11266.0000 11006.0000 7456.5000 8008.0000 8756.0000 9353.0000 8810.0000 10770.5000 11304.0000 11467.5000 11291.5000 9781.0000 10300.0000 9608.5000 10379.5000 9580.5000 10508.0000 10107.5000 9881.0000 9567.0000 12080.5000 11277.0000 11879.0000 12025.5000 12475.0000 11011.0000 11772.5000 10750.0000 11027.0000 11142.0000 10927.0000 10332.5000 9906.5000 10886.5000 10652.5000 8925.5000 9704.5000 9294.5000 9440.5000 9125.0000 10757.5000 11477.0000 11897.5000 11431.5000 13155.5000 MethoxsalenMetabolite 18164.0000 13267.0000 15607.5000 9475.0000 6223.0000 9209.5000 18428.0000 13192.0000 9324.5000 13135.5000 18486.5000 14115.5000 17390.0000 11410.0000 12150.0000 10395.0000 17626.5000 9123.0000 16178.0000 13412.0000 17003.0000 14870.0000 11226.0000 9346.0000 7731.0000 15527.0000 11275.0000 21116.0000 12007.5000 11069.0000 7153.5000 8432.0000 17335.5000 10997.5000 5611.0000 8300.5000 9141.5000 17222.0000 18696.5000 168555.0000 methyl8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 1872.0000 1943.0000 1828.5000 1756.0000 1871.0000 1932.0000 2084.0000 1696.0000 1661.0000 1458.5000 1578.0000 2007.0000 1787.5000 2147.5000 1839.5000 1976.0000 1848.5000 2003.5000 1961.0000 2183.0000 1678.5000 1694.5000 1925.5000 1412.5000 1584.5000 1594.5000 1661.0000 1445.0000 1517.0000 2065.5000 1925.5000 1946.0000 1769.0000 1790.0000 1964.0000 1760.5000 2039.0000 1837.0000 1662.0000 1610.0000 1687.5000 1656.0000 1706.0000 1631.5000 Methylglyoxal 43214.0000 34598.5000 38470.0000 39046.5000 51851.5000 56077.0000 37429.0000 37268.5000 42804.5000 23678.5000 36131.0000 51130.5000 30769.5000 44098.0000 41328.0000 44483.0000 39961.0000 47178.0000 41967.5000 43256.0000 37059.0000 46296.5000 40006.0000 37673.0000 49199.5000 48538.5000 44001.5000 41808.0000 48017.5000 46098.5000 38978.0000 20738.0000 41573.5000 8338.0000 22469.5000 44088.0000 31300.5000 38449.0000 42752.0000 34070.0000 43597.0000 57397.5000 41147.5000 39349.0000 42785.5000 Methylglyoxal-1.0395479 4158.5000 2320.5000 1850.0000 2399.5000 2329.5000 3676.0000 2311.0000 1765.0000 3695.0000 9109.0000 3469.0000 1805.0000 2027.0000 1472.0000 5203.5000 5265.5000 2346.0000 4019.5000 3391.5000 3937.5000 2676.5000 7308.5000 2987.0000 2507.0000 Methylglyoxal-1.2867774 15460.5000 13826.5000 11856.0000 13398.0000 14911.0000 16526.0000 15286.5000 13086.0000 16899.5000 15286.0000 13265.5000 13107.5000 11559.5000 15190.5000 15506.5000 16578.5000 14778.0000 15118.0000 13556.5000 11688.5000 16306.0000 17952.5000 13634.5000 15831.0000 17573.5000 15815.0000 13923.0000 12712.0000 18485.5000 16255.0000 11497.0000 13810.5000 12267.0000 14154.5000 12847.5000 11759.0000 11956.0000 14428.0000 13745.0000 13757.5000 11894.0000 14532.5000 13988.5000 14275.5000 19331.5000 MetLysSer 27610.0000 28436.5000 21144.0000 20018.5000 21452.5000 19234.5000 24889.0000 29710.5000 28126.5000 20947.0000 27618.5000 23613.0000 26829.5000 26390.5000 24867.5000 22820.5000 20386.5000 26972.0000 26475.5000 26994.0000 31562.5000 32011.0000 30579.5000 27883.0000 20394.0000 22779.5000 24153.5000 30138.0000 30809.0000 24508.5000 26738.0000 29666.0000 29870.0000 28488.5000 26894.0000 22564.5000 20350.5000 24964.0000 18548.0000 25430.0000 27911.5000 30593.0000 30054.5000 23441.5000 24646.0000 Metyrosine 2386.5000 2350.0000 2013.5000 2377.0000 2103.5000 2550.0000 2080.0000 2143.0000 2651.5000 2336.0000 2280.0000 2182.0000 2314.5000 2528.5000 2387.0000 2349.0000 2390.0000 2524.5000 2455.5000 2344.5000 2819.5000 2767.5000 2826.5000 2874.5000 2449.5000 2411.0000 2064.5000 1877.0000 2083.5000 2149.0000 2480.5000 2613.5000 2337.5000 2206.5000 2065.5000 2392.0000 2224.0000 2257.0000 2145.0000 2417.0000 2458.0000 2628.5000 2830.0000 2640.5000 2490.5000 m-Salicylicacid 86002.5000 47257.5000 13730.5000 5234.5000 20867.0000 22677.0000 10034.0000 5821.5000 32585.0000 3281.0000 124382.5000 3840.0000 1690.5000 31152.0000 4870.0000 11412.5000 43110.0000 19351.5000 159555.5000 1884.5000 6120.5000 80901.5000 2030.5000 4282.0000 1498.0000 73413.5000 24263.0000 12450.5000 65366.5000 2410.5000 87567.0000 23391.0000 1551.0000 10559.5000 35479.0000 32866.5000 10448.5000 12422.0000 3410.0000 6669.5000 N-Acetyl-a-neuraminicacid 26067.0000 30424.5000 10301.5000 21359.5000 16921.5000 22537.0000 24348.5000 28912.0000 22025.5000 14098.5000 20170.0000 14716.5000 27456.5000 22474.5000 20693.5000 19670.0000 30967.5000 14127.0000 21023.5000 12526.0000 29367.0000 22008.5000 32908.5000 18904.0000 38820.5000 21842.0000 26523.0000 20174.0000 9910.0000 29955.5000 28590.5000 24651.5000 30074.0000 28791.0000 12181.5000 16514.5000 21424.5000 19003.0000 20757.5000 32846.0000 37839.5000 10253.5000 12371.5000 16216.0000 35308.5000 N-Acetylgalactosamine4-sulphate 2542.0000 1945.5000 1636.0000 1323.0000 2182.5000 1741.5000 2238.5000 1465.5000 3143.0000 1791.5000 1854.0000 1808.5000 2537.0000 1594.0000 2022.0000 1605.0000 1925.0000 1282.0000 2790.0000 3059.0000 1906.0000 1461.0000 3124.5000 1925.0000 2441.0000 2235.0000 2749.0000 2198.0000 1381.0000 1677.0000 2299.0000 2896.5000 2293.0000 1293.0000 1854.0000 2693.0000 N-Acetyl-L-Histidine 8321.5000 6295.5000 1444.5000 3240.0000 1769.5000 3667.0000 2771.0000 5496.5000 1677.0000 3096.5000 7189.0000 2829.5000 4703.0000 4102.5000 15038.5000 2689.5000 5239.5000 2690.5000 2841.0000 5187.0000 13141.5000 6530.0000 3995.0000 5689.0000 11617.5000 4996.0000 11846.5000 3204.5000 3265.0000 9027.5000 4320.0000 1816.0000 5022.0000 6297.0000 3773.0000 3275.0000 6063.0000 3845.5000 6068.5000 3776.5000 3570.0000 5023.5000 5009.5000 12126.0000 N-Didesethylquinagolide 7540.5000 15058.0000 1130.0000 2792.0000 8261.0000 10000.5000 15072.5000 14994.5000 12914.0000 25476.5000 17319.0000 8497.0000 8427.5000 8678.5000 9925.0000 3568.5000 6336.5000 14945.0000 4751.0000 4966.0000 1441.0000 6903.0000 14250.0000 13322.0000 17423.5000 13759.5000 10740.5000 13557.0000 13561.5000 10830.0000 8552.5000 N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine 5022.5000 1963.0000 2348.5000 3631.0000 6784.5000 4958.5000 4712.0000 2864.0000 5154.0000 3514.0000 2601.5000 1420.5000 2172.0000 1552.5000 2930.0000 2741.0000 2570.5000 10409.5000 1778.0000 1728.5000 1188.5000 2725.5000 1898.0000 1382.0000 1477.0000 2097.5000 2662.0000 1509.0000 6356.0000 2535.0000 1592.0000 7534.5000 4001.5000 1201.0000 2287.5000 2925.0000 1153.0000 N-Lignoceroylsphingosine 19670.0000 21471.0000 18181.0000 21040.0000 8763.0000 17278.0000 18108.0000 18727.0000 12633.5000 16146.0000 17294.0000 18210.0000 21573.0000 23238.0000 15811.0000 8983.0000 9534.0000 14694.5000 16740.0000 22773.0000 20015.0000 18286.0000 18538.0000 9501.0000 21543.0000 13023.0000 17948.0000 17837.0000 19758.0000 17516.0000 18536.5000 14235.5000 17095.0000 8777.0000 13208.0000 ORTHOTHYMOTINICACID 3959.0000 3539.0000 3439.5000 3745.5000 3825.0000 3339.0000 3504.0000 4013.0000 4228.5000 4057.0000 4340.0000 3916.0000 3870.0000 3803.5000 3813.5000 3513.5000 3242.0000 3607.5000 3882.0000 3614.5000 4229.5000 4271.0000 3831.5000 4302.0000 3978.0000 3830.5000 3701.0000 4126.5000 3837.0000 3985.5000 4069.5000 3860.0000 3856.0000 4074.0000 4204.0000 3547.0000 3396.0000 3613.5000 3872.5000 3635.0000 4104.5000 4092.5000 4250.5000 4135.5000 4103.5000 OSTHOL 16469.5000 4419.5000 1701.0000 3350.0000 1791.0000 1726.0000 1982.0000 3429.0000 2077.0000 2330.5000 1014.0000 2163.0000 1177.0000 1458.0000 1635.5000 2474.5000 4830.0000 2121.5000 1697.5000 2648.5000 2430.5000 2367.5000 2899.5000 2146.0000 1757.0000 3071.0000 2094.0000 2413.0000 1838.5000 1997.5000 1162.0000 4797.0000 6414.0000 2196.5000 2021.5000 2357.0000 2430.0000 3960.0000 2140.5000 3012.5000 1429.0000 4020.0000 1258.0000 Oxalaceticacid 4659.0000 5032.5000 3295.5000 4990.0000 3530.5000 3406.5000 3690.0000 4149.0000 3669.0000 3512.0000 3692.5000 3905.0000 3952.0000 4347.5000 3478.5000 5759.5000 2830.5000 4717.0000 5882.5000 2885.5000 2728.5000 6076.5000 5174.5000 6310.0000 3104.0000 4204.5000 4388.0000 3177.0000 4784.0000 3244.5000 3905.0000 5158.0000 3046.0000 3586.0000 2890.0000 3795.0000 5204.5000 4716.0000 3631.5000 5184.0000 3748.5000 5336.5000 7124.0000 5292.0000 5339.5000 Oxaloglutarate 24670.5000 21453.0000 23934.5000 26069.5000 24409.5000 21511.5000 23720.5000 21003.0000 22885.5000 18840.0000 21870.0000 22135.5000 22817.5000 21856.5000 22323.0000 24883.0000 18823.0000 23577.5000 20924.0000 24132.5000 22619.0000 21169.0000 24234.5000 30724.0000 22375.0000 22257.5000 29848.0000 25639.5000 20814.0000 25034.5000 27288.0000 23930.0000 20749.0000 22217.5000 20851.5000 27918.5000 22418.0000 21774.0000 21352.5000 19404.5000 23299.5000 25200.5000 29814.0000 22566.0000 27095.5000 Oxipurinol 25409.5000 26525.0000 11608.5000 18845.0000 15118.0000 20683.5000 23370.0000 18372.0000 20450.0000 27815.0000 19340.0000 16388.0000 15342.0000 19472.5000 26426.0000 12343.0000 19333.0000 12052.5000 14645.0000 16976.0000 40848.5000 31080.0000 24000.5000 15096.5000 21758.5000 29177.0000 22679.0000 29021.0000 19605.0000 24849.0000 24476.5000 28304.0000 16781.0000 22547.5000 15872.0000 33988.5000 17551.5000 21314.0000 17882.0000 27152.0000 33693.0000 24526.5000 17625.0000 33624.0000 50542.5000 Oxipurinol-1.6297603 16630.0000 21974.0000 13575.0000 17156.5000 13393.0000 18605.0000 11705.0000 14727.0000 17897.5000 18083.5000 16755.0000 15386.0000 22807.5000 13639.0000 19643.0000 13501.5000 15019.0000 10459.0000 22047.5000 11026.0000 19679.5000 21948.0000 6026.0000 23950.5000 24756.0000 13324.0000 19908.0000 9140.0000 2514.0000 16671.0000 12475.5000 14443.5000 19336.0000 17969.0000 13815.0000 16556.5000 OXOLINICACID 8740.0000 4489.5000 4667.5000 4265.5000 11137.5000 6029.0000 5962.0000 4619.5000 7614.5000 8882.0000 6099.0000 4414.0000 6097.5000 5244.0000 2950.5000 5717.0000 4493.5000 3763.0000 9763.0000 4282.5000 5851.5000 5115.5000 6487.0000 5803.5000 7336.5000 5903.0000 9143.5000 4285.5000 4284.5000 2572.0000 6032.0000 5119.5000 4640.5000 8713.5000 5348.0000 7320.5000 4808.0000 3190.0000 5367.0000 7923.0000 3662.0000 4209.5000 3608.5000 4079.0000 3516.5000 PantothenicAcid 1490.5000 7057.5000 1368.0000 1207.0000 6845.0000 1667.0000 6282.0000 4173.5000 7272.0000 2085.0000 3178.0000 2462.5000 3838.0000 2123.5000 1695.5000 3037.0000 1946.5000 3481.5000 5945.5000 1824.0000 7063.0000 7000.5000 2671.0000 1758.5000 5425.5000 5778.5000 5874.0000 1778.0000 5071.5000 1285.5000 2645.5000 3455.0000 6159.0000 2599.5000 1939.5000 5013.5000 3474.5000 1631.5000 4647.5000 5544.5000 3749.0000 3101.0000 4434.5000 3437.0000 19159.5000 Parahydroxyphenylaceticacid 3962.0000 2736.5000 2786.0000 2442.0000 2749.5000 2629.0000 2704.0000 4132.0000 4212.0000 4779.5000 4529.0000 2984.0000 3133.5000 3077.5000 2830.5000 3102.0000 2606.0000 2496.0000 2895.0000 2888.5000 4766.5000 4540.0000 4506.5000 4568.0000 3124.5000 4495.5000 4320.0000 4494.0000 4188.0000 4221.5000 3027.0000 3188.5000 3695.5000 3030.5000 4138.5000 2748.0000 2796.0000 3176.5000 2732.0000 2824.0000 4415.5000 4472.0000 4238.0000 4782.5000 4883.0000 PenicillinG 11995.5000 10495.5000 4040.0000 6654.5000 5510.5000 7642.0000 9307.5000 13913.5000 8397.0000 12000.0000 13133.0000 9186.5000 7396.5000 11326.5000 12177.0000 9296.5000 13020.5000 6017.0000 13243.0000 7052.5000 12384.0000 17209.0000 18472.5000 17263.0000 17211.0000 18180.5000 8699.5000 10612.5000 16060.5000 8832.5000 10088.0000 12820.0000 10507.0000 7632.0000 6953.5000 7753.0000 2842.0000 10784.5000 2668.0000 9110.0000 10932.5000 15772.5000 16359.5000 14249.0000 6115.5000 Phenol 46767.0000 27037.5000 9469.0000 3601.0000 12572.0000 13588.5000 5703.0000 3593.0000 16919.5000 2228.5000 70085.0000 2395.5000 18272.5000 3223.5000 5729.5000 22954.5000 10676.5000 91117.0000 1928.5000 3720.5000 45351.5000 1377.0000 2407.0000 40941.5000 13811.0000 7169.0000 37551.0000 1609.0000 52779.0000 13404.0000 6271.0000 19466.0000 16550.0000 5361.5000 7785.0000 2200.0000 4022.0000 Phenol-3.8949444 2102.0000 2680.5000 6694.5000 3183.0000 4351.0000 3074.0000 1597.0000 3570.5000 2034.0000 2217.0000 1372.0000 2272.0000 2117.0000 2025.0000 2456.0000 1589.0000 1271.0000 1430.0000 1592.0000 2565.0000 1388.0000 Phenylsulfate 10303.0000 9521.0000 10555.5000 10297.0000 9733.0000 8746.5000 9076.5000 11191.5000 11213.5000 12373.5000 10060.0000 9961.5000 9779.5000 10827.5000 10474.0000 11588.0000 9421.0000 8978.5000 8272.0000 11627.5000 10917.5000 13148.5000 13811.0000 9813.0000 9109.0000 10500.0000 11029.0000 10038.5000 10164.5000 11669.0000 9447.0000 9464.0000 10149.0000 9496.5000 13409.0000 10750.0000 9837.5000 10603.5000 8374.0000 7994.5000 11978.5000 10662.5000 10608.5000 10459.5000 11648.0000 Phenylsulfate-3.894887 2126.5000 1064.0000 5245.0000 8721.0000 2611.0000 26042.0000 4208.0000 3666.0000 12963.5000 1341.0000 16092.0000 10806.0000 4215.5000 12609.0000 5393.0000 7310.5000 4332.5000 4045.5000 1197.0000 3594.0000 1156.0000 4733.0000 9872.0000 6519.5000 2347.0000 2260.5000 1198.5000 6970.5000 9857.0000 3003.5000 3848.5000 2764.5000 2402.0000 3464.5000 4115.5000 1495.0000 1612.0000 3415.0000 3725.5000 1173.0000 6653.0000 4011.5000 7546.0000 2501.0000 Phosphatidylglycerol 7300.0000 7613.5000 7701.5000 7779.0000 4727.0000 5743.0000 4448.0000 4287.5000 5987.0000 6864.0000 3320.0000 2523.0000 8304.0000 6310.0000 10567.0000 7003.0000 4839.0000 9269.0000 2266.0000 5906.5000 6046.0000 4658.5000 4521.5000 4056.0000 10841.0000 6614.5000 4982.0000 7787.0000 9465.0000 6607.0000 3646.0000 11090.0000 7493.0000 3935.0000 8485.0000 7693.0000 2555.0000 p-HYDROXYCINNAMALDEHYDE 2557.5000 2248.0000 2714.5000 3615.0000 2366.0000 2588.0000 2097.0000 2990.5000 4186.0000 2146.5000 3303.5000 2984.5000 2612.5000 2586.5000 1962.0000 2556.0000 1881.5000 2448.0000 2763.5000 3072.5000 2550.5000 3273.5000 2406.5000 5221.5000 2555.0000 2383.5000 3016.0000 2346.0000 2502.0000 2086.5000 2839.0000 2842.0000 2067.5000 2739.0000 2689.5000 3525.0000 2425.0000 2497.0000 4037.0000 2486.5000 2522.5000 4382.5000 3315.5000 2729.5000 2096.0000 Procarbazine 2371.0000 2091.5000 1983.5000 1690.5000 1827.0000 1560.5000 1675.0000 2135.5000 2152.5000 2040.5000 2018.5000 1980.5000 1737.5000 1957.5000 1875.0000 1725.5000 1849.0000 1846.5000 1923.5000 1724.0000 2097.5000 2106.0000 2134.5000 2145.5000 2361.0000 2050.5000 2176.0000 2135.0000 1973.0000 2081.0000 1772.0000 1771.0000 1940.0000 1767.5000 1734.0000 1639.0000 1595.0000 1789.5000 1633.5000 1869.0000 2238.0000 2145.5000 2289.5000 2074.5000 2351.0000 ProHisTrp 1334.0000 1852.5000 1600.0000 2526.0000 1760.0000 1742.0000 1626.0000 1690.0000 1651.0000 1984.0000 2114.0000 2051.0000 1944.0000 1709.0000 1947.0000 4748.0000 1672.0000 1841.0000 1755.0000 2444.0000 1717.0000 1506.0000 1617.0000 1707.0000 1741.0000 1895.0000 3590.0000 1641.5000 2053.5000 1495.0000 1796.5000 1660.0000 1870.0000 1867.0000 ProLysPro 3700.0000 2807.0000 2307.0000 2033.0000 2214.0000 1834.0000 2292.0000 3516.0000 3414.0000 2237.0000 2241.0000 2743.0000 2891.5000 2333.0000 2912.5000 2399.0000 2800.0000 3453.5000 3732.0000 4173.0000 3686.5000 3223.0000 3444.0000 3210.5000 2607.0000 2829.5000 4360.5000 3384.5000 3584.0000 3313.0000 3577.0000 3812.0000 2324.0000 2699.0000 3812.0000 2986.5000 2913.0000 3126.0000 3572.5000 3657.0000 3977.0000 Propionylglycinemethylester 3571.0000 2910.0000 2718.0000 2920.0000 1938.0000 2368.5000 1630.5000 1765.5000 1777.5000 3732.5000 1513.0000 3207.5000 2092.5000 3593.0000 3344.5000 1831.0000 2765.5000 1378.5000 3084.0000 3338.5000 1783.0000 1653.0000 2331.0000 1848.0000 1557.5000 1714.0000 1858.5000 1441.0000 2702.0000 2889.0000 2258.0000 1837.0000 2377.0000 6690.0000 PROTOVERATRINEA 10876.0000 12297.5000 10770.0000 11036.5000 11202.5000 10898.0000 10395.5000 12154.0000 11842.5000 12327.0000 11383.5000 11383.0000 12060.0000 12148.0000 11531.0000 11121.0000 11311.0000 10997.0000 11258.5000 11403.5000 12099.0000 12470.5000 10900.5000 11613.5000 11553.0000 19556.0000 20535.5000 19015.5000 11827.5000 12055.5000 11360.0000 11960.5000 11504.0000 10974.0000 13187.5000 10510.0000 11242.5000 11919.5000 10856.0000 10066.5000 22246.0000 31829.5000 12205.5000 11176.0000 11007.5000 Pseudouridine 10286.0000 9436.5000 7715.0000 9664.5000 7303.5000 8067.5000 7708.5000 12667.5000 11802.5000 25997.5000 13180.5000 17807.0000 15470.0000 11725.5000 11920.5000 14908.0000 10401.5000 6723.0000 13474.5000 9489.5000 11532.5000 9765.0000 14018.0000 13827.0000 12236.5000 9652.5000 10604.5000 7640.5000 9810.5000 9247.5000 10457.5000 9140.5000 9244.5000 10213.5000 19783.0000 9680.0000 7872.0000 10418.5000 9066.0000 11467.5000 13931.0000 8315.5000 11163.0000 9897.0000 9706.5000 PURPUROGALLIN 27738.0000 6506.0000 9357.0000 12004.0000 14546.5000 5173.0000 41949.0000 17906.0000 24886.5000 9460.0000 29943.0000 41490.5000 19606.0000 24400.0000 7475.5000 11477.0000 28546.5000 26526.5000 27497.5000 16868.0000 22214.0000 26415.0000 12216.0000 16341.5000 12097.0000 20493.5000 7908.5000 5399.0000 4181.0000 5462.5000 6016.0000 6306.5000 5509.0000 21913.0000 16694.5000 32877.0000 25665.5000 Pyrocatechol 2560.0000 1889.5000 1436.0000 1722.5000 4098.0000 2066.0000 1936.0000 2378.0000 2452.5000 3796.0000 2486.0000 2596.0000 2001.5000 2079.5000 2688.0000 2568.0000 1594.0000 1840.0000 3360.0000 1652.0000 2404.0000 2349.0000 3131.5000 7583.0000 2227.5000 1875.0000 3007.0000 1661.5000 2360.0000 1957.5000 1800.0000 1499.0000 1535.5000 2472.5000 14628.5000 2416.0000 1192.0000 1116.0000 1658.5000 2166.0000 2518.0000 2367.5000 1996.5000 2410.5000 7181.5000 Pyrocatecholsulfate 5876.0000 1162.0000 2111.0000 1817.0000 1047.0000 1354.0000 5919.0000 2205.5000 6564.0000 1426.0000 1443.0000 3705.5000 2642.5000 1741.0000 1715.0000 5899.5000 3702.5000 2773.5000 1880.0000 6093.5000 2842.0000 1195.0000 3566.0000 1918.5000 6794.0000 4316.5000 2262.0000 3255.0000 3520.5000 1646.5000 4498.0000 3815.5000 3518.5000 PYROGALLIN 31128.0000 4119.0000 5672.0000 2841.0000 8038.5000 33206.0000 21014.5000 45514.5000 31241.5000 23902.0000 12622.5000 31270.5000 46690.5000 4790.5000 34026.0000 11585.0000 16077.5000 6000.0000 27230.5000 31389.5000 37640.5000 34048.0000 17123.5000 35099.0000 18192.5000 25438.5000 26106.0000 25117.5000 6403.0000 14031.0000 3498.0000 3753.0000 4500.0000 3913.0000 5017.0000 2566.0000 10136.0000 16890.0000 22831.0000 38374.0000 Pyroglutamicacid 46243.5000 29923.0000 33580.0000 38605.5000 31652.0000 24973.5000 47252.5000 45344.5000 52207.0000 44712.0000 35242.5000 38450.0000 42222.5000 30926.0000 32858.5000 45908.0000 24713.5000 36123.5000 48124.0000 49285.0000 41468.5000 76723.5000 53557.5000 39366.5000 49598.5000 31476.5000 33691.0000 26928.0000 33702.0000 35725.0000 29328.5000 23875.5000 30737.5000 24842.5000 41833.5000 9249.0000 38706.5000 59179.0000 Pyroglutamicacid-1.3865262 11248.0000 1748.0000 3917.0000 3543.0000 2533.5000 30710.0000 3762.0000 6201.0000 47995.0000 5117.0000 2059.0000 4469.0000 3883.0000 2066.0000 3572.0000 4870.0000 3440.0000 43943.0000 3345.5000 49754.5000 34345.0000 46949.0000 2937.0000 2105.0000 34134.0000 2349.5000 35924.5000 2125.0000 1523.0000 4856.0000 3133.5000 43900.0000 5443.0000 47702.0000 101517.0000 Pyroglutamicacid-1.5248408 28803.5000 18244.0000 14933.5000 20417.0000 15149.0000 12249.0000 20203.0000 26297.5000 24446.0000 30866.0000 29025.5000 24145.5000 17827.5000 17896.5000 23561.0000 13345.0000 16845.5000 25599.5000 16403.5000 19876.0000 29212.0000 30892.0000 23266.5000 73177.5000 27441.0000 25416.5000 37708.5000 30849.5000 92486.0000 22727.0000 18864.5000 21500.0000 14549.5000 17084.0000 17724.5000 22029.5000 16886.5000 12303.0000 14765.0000 14473.0000 26474.0000 23222.5000 19669.0000 28399.0000 102460.0000 Pyruvicacid 17529.0000 7816.0000 7414.5000 10258.0000 9711.0000 8711.5000 4608.5000 17024.5000 74340.0000 26748.0000 30273.5000 20203.0000 5989.0000 12696.5000 9849.0000 12493.0000 24254.0000 25359.5000 11293.0000 25983.5000 29664.5000 42402.5000 24493.0000 73963.0000 41160.0000 25131.5000 68633.0000 13692.5000 67752.0000 33191.0000 8728.0000 4202.0000 8400.5000 5655.5000 4193.0000 9458.5000 6428.5000 6200.0000 8982.5000 6853.0000 31939.5000 45025.5000 8991.5000 19129.5000 19439.5000 Pyruvicacid-1.0026177 15544.0000 51775.5000 47003.0000 33646.5000 26899.5000 61628.5000 57119.5000 4620.0000 8177.0000 6896.5000 55191.0000 19586.5000 6987.0000 38107.0000 13692.0000 10732.0000 45004.5000 17232.0000 8064.0000 8195.0000 4598.0000 14852.0000 11233.0000 6272.5000 5964.5000 7653.0000 42359.0000 47383.0000 70210.0000 84610.0000 94141.0000 53639.0000 52587.0000 44200.5000 73193.5000 50549.5000 4551.0000 23273.0000 6538.5000 4096.5000 Pyruvicacid-1.127027 34055.5000 15652.0000 56464.5000 19272.0000 87244.5000 35629.0000 5844.0000 57541.0000 5150.0000 27960.0000 28256.0000 47331.5000 52474.5000 22747.5000 14942.0000 36561.0000 31832.5000 5982.0000 73328.0000 66188.5000 2643.0000 Pyruvicacid-1.2604657 97761.5000 115428.5000 81807.5000 120671.5000 96787.0000 88944.0000 95394.0000 81256.5000 81422.5000 75288.0000 84605.0000 94557.5000 90824.0000 100638.5000 90306.5000 126581.0000 66594.0000 113074.0000 125635.5000 71971.5000 66557.0000 124013.0000 106774.0000 126339.5000 82624.5000 104797.5000 92850.5000 67670.5000 95673.5000 83173.0000 89333.5000 114921.0000 72132.5000 83947.0000 80096.0000 108368.0000 116632.0000 115243.5000 91092.5000 115607.5000 83352.0000 102735.5000 134438.0000 107640.0000 113273.5000 Pyruvicacid-3.0151846 3817.5000 2730.0000 2033.0000 1266.5000 2941.0000 2612.0000 4199.5000 1508.0000 1911.0000 4699.0000 3348.5000 4138.0000 4798.0000 2884.0000 2723.0000 2892.5000 5305.0000 1835.5000 3731.0000 2421.5000 1394.0000 1827.0000 Quinicacid 17104.0000 13310.5000 3138.0000 3035.5000 13174.5000 11364.0000 10958.0000 17473.0000 9740.5000 38633.0000 7788.0000 5469.0000 5672.5000 5786.5000 4852.0000 4827.0000 23752.5000 11014.0000 23310.0000 9514.5000 7300.0000 9218.5000 6102.0000 8068.5000 6517.0000 27786.0000 12355.0000 15417.0000 8453.5000 5863.5000 16078.5000 32127.0000 (R)-3-Methyl-2-oxobutanoate 1411.0000 1210.5000 1868.5000 1475.0000 1532.0000 1196.0000 2048.0000 1954.5000 1167.0000 2548.5000 1995.5000 2212.0000 1703.5000 Ribonicacid 89980.0000 129632.0000 47577.5000 60861.0000 46277.0000 101738.5000 75666.0000 65429.0000 57538.5000 64480.0000 88171.0000 177697.5000 53080.0000 53156.5000 82143.0000 79418.0000 75627.5000 57567.5000 75637.5000 68875.5000 92578.0000 75632.0000 137976.0000 57950.0000 133491.5000 87573.0000 75552.5000 77829.0000 53831.0000 104335.0000 66846.5000 60849.0000 134848.0000 64349.0000 51019.0000 77834.5000 60461.0000 56121.0000 73238.5000 105788.5000 165841.5000 55783.5000 48388.0000 93978.5000 322060.5000 Ribonicacid-3.0933578 4712.0000 7342.5000 2407.5000 2673.0000 8386.0000 2510.0000 2173.5000 9888.5000 10913.5000 14483.5000 5576.5000 2057.5000 4586.0000 2067.0000 1312.5000 1158.0000 10423.0000 1263.5000 2352.5000 8849.5000 1710.5000 4758.5000 3343.0000 4663.5000 1652.0000 8107.5000 1524.0000 15606.0000 4947.0000 3042.5000 3392.0000 8067.0000 5300.5000 7303.5000 2907.0000 2731.5000 3819.5000 6291.0000 2079.0000 Ribulose 26537.0000 25434.0000 13634.0000 19506.0000 17105.5000 23810.5000 18170.5000 24480.5000 33515.0000 40090.5000 25487.0000 30444.5000 18662.0000 23808.5000 32213.0000 23040.5000 14618.0000 17215.5000 34849.5000 18378.0000 22534.0000 25404.0000 38115.5000 35337.5000 33396.5000 17466.0000 31390.5000 13000.0000 25939.0000 26512.5000 27534.5000 15438.5000 21676.5000 29417.5000 24980.0000 24177.0000 17601.0000 15245.5000 26419.5000 36763.5000 45235.5000 34396.5000 20577.5000 25334.5000 75685.5000 (S)-2-Hydroxyglutarate 7039.0000 3621.5000 7866.0000 4661.5000 5315.5000 14769.0000 39527.0000 2190.0000 13316.0000 8467.5000 6513.0000 7503.0000 9451.0000 6333.0000 5931.5000 4722.5000 7440.0000 2717.5000 3308.0000 3170.5000 8788.0000 3440.0000 11665.5000 4994.0000 12399.5000 10226.5000 3801.5000 Sedoheptulose 9126.0000 7841.0000 5653.0000 4996.0000 2550.0000 6614.0000 7586.0000 5814.0000 8065.0000 4906.0000 5875.0000 5606.0000 1734.0000 5353.0000 7952.0000 4654.0000 5813.0000 7729.5000 5500.5000 7149.5000 4927.0000 6358.0000 8302.0000 5861.0000 5260.5000 7820.5000 6901.0000 SM(d18:0/16:0) 15228.0000 3530.0000 3896.0000 3838.0000 10675.0000 4368.0000 3667.0000 4815.0000 4264.0000 4201.0000 7676.5000 4471.0000 4211.5000 9280.0000 14422.0000 3852.0000 4347.5000 6871.0000 4137.5000 4219.0000 4025.0000 4217.0000 17334.0000 4083.5000 3951.0000 3767.0000 3811.0000 4273.0000 4463.0000 6756.5000 8988.0000 4092.0000 S-Succinyldihydrolipoamide 2790.5000 2579.0000 2537.0000 3345.5000 2339.0000 1328.0000 2255.5000 2594.5000 2350.0000 3929.0000 2031.0000 2322.0000 3254.0000 2556.0000 2836.0000 2540.0000 3910.5000 2075.0000 2982.5000 2399.0000 2017.0000 3157.5000 2752.0000 2260.0000 2946.0000 2024.0000 2014.5000 2067.0000 1415.5000 1295.0000 1800.5000 1130.0000 1729.0000 2313.5000 1731.5000 2148.0000 2238.0000 1881.5000 2283.0000 2750.0000 Succinicanhydride 6017.0000 4064.5000 24088.0000 9492.0000 14846.5000 3744.0000 2766.5000 6748.0000 15187.5000 8560.0000 8774.5000 7207.0000 2825.0000 10911.5000 6351.0000 10194.0000 5011.0000 7082.0000 10079.5000 6150.0000 9501.0000 11010.5000 7452.5000 15977.0000 7593.5000 9018.5000 14467.0000 8586.5000 14423.5000 11682.5000 3183.0000 2509.0000 4417.0000 21930.0000 19768.5000 32089.5000 3739.0000 2202.0000 7416.0000 9780.0000 11546.5000 11379.5000 5744.5000 6201.5000 9720.0000 Succinicanhydride-1.0287684 58560.5000 31429.0000 17699.5000 15850.5000 35934.5000 52927.5000 6367.0000 1071.0000 2499.0000 48542.0000 2288.0000 1706.5000 9925.0000 2773.0000 1378.0000 54041.0000 2349.5000 1740.5000 1294.0000 1484.5000 5057.5000 6767.5000 5008.5000 1190.5000 64905.5000 61668.0000 37343.5000 39613.0000 34170.0000 51917.0000 35756.0000 2351.0000 31051.0000 42569.5000 1973.0000 1984.0000 8400.0000 TacrolimusmetaboliteM-IV 12787.0000 3936.0000 4013.0000 3842.0000 9632.5000 13646.0000 16470.0000 15765.0000 17705.0000 6914.0000 9351.0000 14472.5000 11846.0000 7516.0000 13617.5000 10486.5000 18145.0000 14133.5000 13438.0000 10473.0000 11875.5000 10903.5000 18765.0000 8198.0000 7897.5000 19597.5000 11301.0000 18322.0000 3900.0000 Taurine 2437.5000 2312.0000 1393.0000 1243.0000 1130.0000 1950.0000 1951.5000 1226.0000 1736.5000 1081.0000 1067.5000 1547.0000 1311.0000 1370.5000 1480.0000 1938.0000 1266.0000 1664.0000 1253.5000 1070.0000 1120.0000 1524.0000 1736.5000 1949.5000 1897.0000 1743.5000 2265.0000 1079.0000 1602.0000 1217.0000 1090.0000 2270.0000 Tetrahydrofuran 223434.5000 76854.5000 33837.5000 49692.0000 35191.0000 37074.0000 36657.5000 64802.5000 45845.5000 50117.0000 31105.0000 44411.5000 28308.5000 31662.0000 87618.0000 38574.0000 105199.0000 49769.0000 72550.5000 47208.5000 48427.5000 61655.0000 30486.0000 55555.5000 64385.0000 48174.0000 41083.0000 61989.0000 51913.5000 57977.5000 40793.0000 40594.0000 32943.5000 77042.5000 96491.5000 41386.5000 38707.5000 43987.5000 50499.0000 64974.5000 49076.5000 63699.0000 38918.0000 69595.0000 43296.0000 threo-Isocitricacid 2415.5000 2988.5000 2157.5000 2649.5000 2556.5000 3641.0000 2195.0000 2566.0000 2727.0000 1683.0000 2621.0000 3127.5000 2967.0000 2687.5000 2847.0000 2645.5000 2411.5000 2519.5000 2929.5000 2653.0000 2695.5000 2646.0000 2875.0000 2452.0000 3677.5000 3234.5000 3012.5000 2908.0000 2147.0000 2537.0000 2467.0000 2839.0000 2756.5000 3299.5000 2741.0000 3212.5000 2876.5000 2327.0000 2045.0000 2653.5000 2836.0000 2723.5000 2761.0000 2735.0000 2858.0000 threo-Isocitricacid-1.0347548 2033.5000 24312.5000 11139.5000 8258.0000 7962.0000 12570.5000 18137.0000 2272.5000 4425.5000 3135.0000 3188.0000 19788.0000 2934.0000 2513.5000 6068.5000 2444.5000 1280.0000 22852.5000 2515.0000 2332.0000 3348.5000 3562.5000 7100.0000 2799.0000 2311.5000 4244.5000 1900.0000 2142.5000 2971.5000 25452.0000 27436.5000 14436.5000 17234.0000 14166.0000 20006.5000 13595.0000 2037.5000 11864.5000 17017.5000 4502.5000 2113.5000 6502.5000 4590.0000 Threonate 9022.5000 11109.0000 4406.5000 4507.5000 4613.5000 4613.5000 6245.5000 5143.0000 5470.5000 8542.0000 3372.0000 6232.0000 2059.5000 4658.5000 8607.0000 5838.5000 8556.0000 6758.0000 1858.5000 7033.5000 7192.0000 7237.5000 9528.5000 4131.5000 5679.0000 4171.5000 8494.5000 10549.0000 10543.5000 8291.0000 6604.5000 3794.0000 6443.0000 5116.0000 8030.5000 7220.0000 4993.0000 8066.0000 2937.5000 3023.0000 8633.5000 7760.0000 3823.0000 6823.5000 11071.5000 TrpProHis 8514.5000 4792.0000 4316.5000 5292.5000 5592.0000 6581.0000 4260.5000 1154.0000 1564.0000 2823.5000 6057.0000 6261.5000 5307.0000 8113.0000 5990.0000 7546.0000 6898.0000 8204.5000 6224.0000 4249.5000 4386.5000 4073.0000 4245.5000 4633.5000 5425.0000 6815.0000 3917.0000 5517.0000 7392.5000 7707.0000 5451.5000 6024.0000 5740.5000 6562.0000 7316.5000 5665.5000 6769.5000 6196.5000 4955.5000 4958.0000 3700.5000 5478.0000 4379.0000 TrpProHis-10.745563 6969.5000 3182.0000 1829.5000 5016.0000 2939.0000 2473.5000 3265.0000 2500.0000 1962.0000 1495.0000 1862.0000 2678.0000 1816.5000 1638.0000 1956.0000 4698.0000 5206.0000 7320.5000 1746.0000 2924.0000 4511.0000 2214.0000 1785.0000 1210.0000 2590.0000 2270.0000 3825.5000 3136.0000 Tryptophan 11136.0000 14172.5000 9255.0000 14455.0000 9759.5000 11487.0000 8230.0000 14301.5000 17957.0000 10218.0000 12320.5000 14816.5000 11547.5000 8708.5000 6268.0000 11411.5000 8717.5000 10011.5000 8592.0000 8701.0000 10132.5000 10984.5000 9344.0000 19929.5000 10309.5000 11692.0000 14526.0000 9974.5000 12699.5000 9412.0000 14988.0000 12283.0000 10012.5000 11991.0000 10976.5000 16388.5000 13063.5000 12787.5000 14714.5000 11283.0000 10865.5000 18722.0000 12894.0000 11842.5000 9844.5000 Uricacid 114613.5000 71989.0000 48833.0000 94310.0000 66142.0000 98705.5000 92327.5000 91187.0000 118003.0000 119814.5000 95370.0000 75996.0000 105918.0000 83728.0000 92113.0000 95121.0000 57132.0000 60527.0000 108581.5000 67770.5000 85430.0000 94841.5000 126219.5000 111584.5000 57724.5000 90714.0000 92092.5000 86301.5000 58222.5000 58637.0000 67467.5000 95299.5000 43447.0000 87209.5000 130490.0000 139344.0000 73173.5000 71636.5000 65530.5000 97888.0000 82691.5000 106877.5000 84127.0000 93678.5000 39166.5000 Zalcitabine 2854.0000 1049.0000 3794.5000 2559.5000 3281.5000 1644.5000 2144.5000 1433.0000 2232.0000 4788.5000 1340.0000 1215.0000 1338.0000 3007.0000 1274.0000 1084.5000 1464.0000 1421.0000 3061.5000 2324.0000 2719.0000 6711.0000 C3 H2 O2 1 24515 43285 1 39581 34650 39357 18538 10385 16472 1 27520 28315 23715 23813 28615 29725 25566 1 26691 1 16123 1 19696 7857 23122 1 14183 13357 23236 1 1 22839 1 14747 35527 24638 35309 5917 26302 1 1 1 9597 11100 C3 H2 O2 - 1.2025528 1 11126 1 1 1 17233 12499 11948 10005 1 1 1 10060 1 1 10043 1 13646 14524 1 1 6329 9128 16081 7179 13385 1 9731 8409 9536 10253 11974 1 1 7073 16972 1 1 10661 13287 1 8456 11218 7381 12327 Methylglyoxal - 1.0395479 1 3913 2520 1620 2466 2527 3829 1 1 1 1 1 3267 1 1 1 1 1 3388 1 1 1 1 2557 1 1 1 1 1 1 5226 4937 2443 3840 3182 3945 2468 1 2358 3085 1 1 1 1 2507 Methylglyoxal - 1.2867774 16452 14743 12684 13613 14784 16689 13198 14061 17684 16167 11974 14076 11354 14717 16047 16408 13302 13927 13594 10942 15727 20070 12947 15142 16620 16886 14246 13123 18584 15487 12453 14368 11673 12793 12591 11204 12417 14657 12972 12582 11756 15896 12742 14394 20055 Glyoxylic acid 1915 2085 1 1 1800 1898 1769 1271 1842 2026 2067 1872 1882 2064 2419 2117 1562 1 1807 1487 1824 2248 1424 2195 2340 2122 1861 1 2858 2270 1739 2058 1707 1919 1954 1764 1497 1580 2304 2153 1740 2181 1843 1661 2927 Lactaldehyde - 2.5392027 12930 10210 6886 8109 10818 11043 10475 8458 8682 10122 7803 7831 8547 9026 10278 8261 20591 9419 8538 8765 8917 15276 11571 10770 10650 12114 11403 11668 8756 14138 7561 9322 9764 9972 11051 10909 8915 9426 7052 9574 10741 12397 10182 11398 11762 Glycolic acid 314036 744409 556947 892500 692754 372372 428296 594495 91347 403475 123913 744554 372355 602790 583874 882901 493371 637144 592884 741700 573739 569972 825091 404583 556451 485421 509689 495502 554573 718875 540953 31499 97765 369569 318714 515392 533780 588482 367186 515005 942581 568498 1061511 553475 1057723 C4 H5 N O 1887 1 1 1 1630 1 1 1668 1 1 1443 1573 1 1 2099 2361 1176 1 1 1 1 1048 1 1401 1932 1298 2213 1 1 1385 1 1 1 1 1 1 1089 1 1381 1 1191 1 1 1 2049 Diacetyl - 1.0001581 1 5284 2689 1807 1556 1 2602 2497 1 1 1 1 2513 1 6314 1 1 1 2864 1 1 1 1 1 1 2551 1 1 1 1 3343 4442 2650 1838 2942 3256 3557 1 1480 2705 1 2073 1636 1 1 Diacetyl - 1.2288649 48420 1945 34392 54137 34569 2620 1229 37701 36819 32888 36277 38637 1586 44603 39395 44798 26657 51618 1326 32274 25791 55098 45690 58137 34221 45136 43709 25602 41390 35623 39368 1707 2832 39085 1218 1398 1749 52402 2352 10686 37602 44511 62717 48769 50128 Pyruvic acid - 3.0151846 1 3791 2722 2379 1120 4348 2460 1 1 1 1 1 7244 1 1508 1 1 1 2768 1 1 1 1 1 4967 1 1 1 1 1 3965 4339 4427 2501 2485 1791 5524 1958 3572 2543 1 1 1394 1 1827 Pyruvic acid - 1.0026177 16530 51689 46654 34063 35608 57396 55602 1 1 8177 1 10277 54864 18435 7681 38858 13307 10974 44889 17904 8064 1 4598 1 11345 6855 1 6239 1 6783 40761 47795 67297 85618 93196 53583 52491 39901 74542 50407 1 1 21769 6301 5340 Pyruvic acid - 1.127027 1 33652 16567 56352 36061 83855 37817 1 1 1 1 1 56265 1 1 5129 1 1 16437 1 1 1 1 1 1 1 1 1 1 1 28038 45973 50880 23317 19473 36105 31996 2809 72935 65870 1 1 2643 1 1 Pyruvic acid - 1.2604657 92109 114408 82730 120377 94195 91891 94741 83418 76717 80092 83666 92855 95920 97484 88028 122501 66149 112147 117650 70424 69240 122051 107181 127749 82687 108783 93274 71114 94360 81241 90875 114780 68627 81324 76146 105521 117824 118752 90875 116142 82813 103901 131161 104963 112029 Pyruvic acid 17641 1 7238 10513 10115 6666 6233 17140 75180 27000 30466 19696 5891 12996 2527 12890 24223 24865 11081 26214 27060 46276 22918 80345 41681 24716 66022 24120 69701 32951 9204 2263 8202 6020 4119 8846 7245 6394 9446 6510 34052 49096 8589 18924 15909 Acetoin - 3.5720763 3733 2497 1993 2403 2619 3108 4887 1771 2728 3192 1883 3676 4102 2127 3044 3572 3466 2999 2375 2697 2982 2873 1804 4186 3139 3325 3334 2237 2338 3470 2074 3461 3245 2966 3034 3652 2410 2843 3493 3858 2180 2442 3164 3035 3085 beta-Alanine - 2.1040177 6789 6467 3312 4219 2585 6190 4411 6071 5207 5585 5694 6402 6918 5593 10092 1 6675 1344 5007 5760 7178 6245 6922 4227 8077 5561 7074 5203 3871 4569 7812 6442 5024 6452 5942 5854 3524 5427 2960 6730 8094 6556 3582 6705 6974 beta-Alanine - 0.95868075 31488 39354 27866 34622 29011 4188 47122 33573 37843 31021 32517 38494 2199 36347 27696 32028 36317 34271 3078 28630 35896 40186 34988 36666 33767 39419 37499 33057 41032 35700 31508 36846 36049 33143 36123 31250 29806 8398 29007 25018 28121 34672 5349 34778 38756 Dihydroxyacetone (glycerone) 586755 505358 431244 376851 579285 650540 492782 514560 836930 547235 962837 543427 424435 549721 463774 565929 462880 533054 540611 474535 564499 635030 543297 436974 621025 594332 571347 472356 614117 549462 528934 744126 883324 748481 527090 483150 454300 446598 520400 456024 499862 769658 485758 552372 595806 Dihydroxyacetone (glycerone) - 1.4241207 131860 86867 1 82762 1 369610 116729 98327 63568 69514 1 73256 179974 1 115875 18190 1 1 147986 1 1 1 99657 1 151360 1 1 1 1 1 1 63083 1 1 51605 1 86368 1 1 1 1 1 1 1 100788 Dihydroxyacetone (glycerone) - 1.3654007 1 295207 406498 1 1 296794 462149 1 394990 276511 291549 1 381093 1 337283 400976 304597 1 1 1 163025 1 347483 1 1 1 324276 1 234881 283569 1 267754 1 1 1817645 1 483206 295194 160166 1 1 1 274760 1 251431 Dihydroxyacetone (glycerone) - 1.2817216 2263702 2160213 1581194 1933998 1931961 1468997 1601049 2113977 2115350 2125283 1958465 2042301 1632455 2584800 2186334 1987264 1830920 2075455 2392645 1937735 2088943 2897531 1894159 2622727 2839481 2622221 2149994 2147448 2667896 2621610 2040238 2031305 2127530 2062014 9171 2028220 1406721 1705586 2142913 2215554 2155102 2169125 2156022 2420110 2696409 C5 H4 N2 1 15627 1 1 12125 1 1 11280 13899 15101 11944 9216 11718 13299 12323 16264 12545 11457 11577 10908 12572 15351 1 13558 16215 17387 12614 11641 16094 1 9383 13660 1 11543 12359 9688 10876 1 1 11077 12363 13006 12141 12577 17801 C4 H2 N2 O 17373 18888 15681 17121 16093 15365 16389 17787 18628 19399 18674 18621 18673 18576 18920 17531 17681 17354 18141 17838 18857 1 19159 19047 18650 18981 19132 17267 18797 19247 19303 19083 18919 18501 1 15981 17054 16326 16945 16197 18902 19289 19739 18917 19586 Phenol - 3.8949444 1 1 1821 2836 1 6863 1 1 1 3252 1 4465 2960 1544 4194 1 1865 1 1 1 1 1 1372 2431 2117 1 1 1 1934 2479 1 1 1 1 1271 1266 1 1 1 1 1 2011 1 2565 1 C5 H6 N2 1344 1 1 1 1 1 1 1397 1429 1416 1229 1299 1231 1003 1 1 1113 1084 1 1 1169 1400 1284 1191 1361 1 1329 1609 1389 1568 1 1020 1 1345 1314 1 1004 1329 1 1106 1501 1150 1539 1352 1030 C4 H5 N O2 1652 1639 1 1 1 1 1 1301 1 1753 1396 1733 1 1316 4531 1205 1445 1 1 1721 2920 1497 3478 1 3441 1 1624 1 1 1650 1438 1 1 1 1002 1089 1 1076 1 1 2558 1181 1191 1795 2926 Succinic anhydride - 1.0287684 1 53651 1 18474 15665 34769 54194 1 6257 1 1071 2224 50695 2263 1762 9925 1846 1 56809 3104 1494 1370 1637 8708 12088 1 4890 1 1169 1 60937 62717 37290 1 34170 51917 36263 1 30965 41986 2126 1984 7549 1 1 Succinic anhydride 5884 4308 33842 13953 14319 3529 3267 6932 14628 8548 9489 7123 3591 18028 5854 11145 5552 7351 16143 8001 9758 11214 7790 17057 3123 9245 13881 8970 14999 13423 3615 1768 4524 41490 1133 13156 3999 2125 4213 4674 13624 11520 6118 6078 9102 Glutaral (Glutaraldehyde) 5969 3969 2287 2664 2255 3894 3058 3531 3121 3273 3854 3412 2812 3634 5234 2714 4056 2532 3536 3351 5149 4628 4749 5196 4487 4140 5542 3854 2400 5623 3376 3015 4154 5532 3516 3133 3321 2943 3101 3693 5274 3848 3614 4453 8076 1-Aminocyclopropane-1-carboxylic acid 1766 1 1 1 1286 1 1 1245 1 1 1241 1326 1 1165 2151 1 1340 1 1 1 1645 1248 1246 1641 1829 1038 1819 1 1 1399 1 1 1 1 1 1 1 1 1 1 1171 1 1184 1 1752 Acetoacetic acid - 1.2563984 11176 1996 2435 2000 1319 2032 2432 1663 9092 1654 1604 1921 1896 1733 1825 1940 1624 2106 13887 1421 1566 2988 2349 2610 2080 2748 2156 1839 1872 1452 1932 2041 1541 1 1936 1964 2027 2912 1720 2036 2018 2712 2634 2714 2371 Acetoacetic acid 20483 24164 23378 20966 27478 62228 26582 25886 28795 29621 13819 31688 15632 29580 19838 44602 7105 39891 24911 20457 24600 21036 30060 18876 31979 32069 31087 16778 34972 21463 24566 44279 52539 73530 49240 25364 24027 23796 51790 27558 26210 34823 21848 26900 29168 C3 H Cl O2 260633 312688 310120 225244 229357 236508 234740 1 344211 1 344182 1 340341 326929 1 241895 1 326514 317806 322118 348141 1 351431 1 308404 254571 336906 1 345469 350171 330281 339977 1 1 1 310935 188121 307177 237910 1 1 1 1 355362 94096 C3 H4 O4 1898 2045 1 1 1 1 2370 1 14947 68433 1 18400 2067 1 1 1 10144 28523 2239 1 84096 103531 108049 1 73677 59135 67514 79490 72291 64206 1 1 1 2260 1223 2254 2184 1 1 1 1 1 1 56910 8959 alpha-hydroxyisobutyrate - 2.5388858 20304 16475 7993 11231 15099 12079 12785 13616 102490 25183 12282 16787 1 11295 14364 1 23824 10763 11951 10590 14361 21636 19380 13885 15480 18387 16939 17016 11749 16928 9784 12962 12770 13687 1 12079 12084 12264 13449 13868 15495 18325 12742 15762 16740 alpha-hydroxyisobutyrate - 1.2596271 1779 2253 1493 2429 1886 1 1769 1930 2051 1 1 1787 1817 2640 2108 2441 1 2223 2483 1743 1822 2499 2068 1549 1 1889 1511 1 1759 1 2122 1 2138 1417 1472 1849 2518 2010 1413 1922 1613 2163 1670 1027 1 Glyceric acid 133027 46786 35064 55723 64098 50763 44035 137840 89268 123846 107642 177396 47187 136083 123340 73635 69570 127795 50677 74171 111083 162501 134652 80800 116593 128359 83095 110694 131736 131911 49965 39116 48775 58532 63004 53025 41642 54435 54260 43681 123596 151597 94946 126324 390143 C4 H Cl N2 4121 4321 4521 4599 5187 5514 5130 4174 4380 5621 4705 4738 4836 4817 3757 5133 4352 4589 5102 5699 4257 4436 4375 4457 4302 4045 4210 4000 4870 4167 3931 4741 5536 5371 5707 5863 5068 5189 5998 4742 4213 4944 4672 3970 4438 2-Furoic acid - 1.418544 1 2076 1 1313 1 1438 2536 1 1 1 2603 3438 1 1 1079 1 1 1 1 1 1371 1 1 1 1 1 1303 1 1 1 2289 1 1 1 1 1 1 1 1 2654 2943 2142 1 3241 4516 2-Furoic acid - 1.0400704 1 20777 10787 4662 7039 9263 16931 1 2304 1 1 1074 17142 1 1281 3981 1771 1 20231 1 1 1 1 3796 1 1 1841 1 1 1 25465 23968 12371 13903 12081 20502 11531 1188 10433 15200 1 1 3246 1 1 2-Furoic acid 107232 104784 71262 1906 79136 2159 89273 84623 81643 70870 80631 86504 90076 91298 83927 112872 58520 109430 129964 70102 58965 125444 104363 131233 71876 104723 90939 60125 90827 68758 87786 115550 74247 81058 67651 103984 112838 106491 79554 110596 80285 101868 135743 108366 114513 C4 H2 O4 - 1.1961514 1 31946 47887 45139 40599 50887 49922 1 33606 1 1 1 39024 1 1 1 1 1 42740 41950 1 1 29776 21339 1 29015 1 1 1 35870 34105 40795 39063 29450 28093 52545 45112 1 42711 45578 1 1 42318 1 17979 C4 H2 O4 85028 247083 61470 50723 36201 142608 42973 85181 114399 133197 1 1 225782 93160 50349 26159 43363 1 222899 1 1 1 1 124546 57791 1 165915 1 93189 14817 275419 306427 93220 142620 167626 189948 46633 75480 39595 46765 1 1 1 137662 26717 C4 H5 Cl N2 5991 1 1 3860 4999 1 1 8124 1 9938 13795 4413 1 1 7128 5135 7042 12745 1 9520 11198 75800 6432 1 1 10785 1 1 1 1 1997 1 1 1 2465 1 1 1 1 1 1 1 1 7502 4409 C8 H4 O 59011 60324 65519 67682 66198 65844 66142 57562 27338 64525 57955 27800 52682 59794 27264 58887 22183 59433 70756 6366 53446 1 55861 68087 68518 65619 10346 57355 59800 20233 13042 60135 57822 29442 1 66506 57437 36363 1 59343 59005 23621 35634 63897 33028 C8 H4 O - 2.289839 5313 1658 1 4233 4480 2171 1020 1 1 1 4480 3273 1 1 4301 1 1 2638 1 1 1 1 2814 3135 1 1 1 1 2559 1 1 1 1 1 1 1 1384 1 1247 1 1 3784 7657 3089 1 L-Aspartic acid b-semialdehyde - 1.218115 1 1 1 1 1 1 1 1222 1 1 1410 1 1 1 1139 1 1 1 1 2397 1526 1 1682 2667 1216 1840 1 1 1 1 1 1 1 1 1 1 1 1689 1 1 1174 1 1 1 1 L-Aspartic acid b-semialdehyde 3574 1266 1581 2479 2457 1 1258 4208 2817 3016 3653 4070 2083 2941 6378 3303 3402 1127 1462 2570 5579 4149 5215 2978 5793 3012 4248 2497 1920 4319 1 1568 1 1 3842 1561 1054 2381 1 1690 5797 3231 2595 3563 8748 isoamyl nitrite 19339 13420 12016 16953 17890 18595 14893 16738 21022 13609 21111 18280 12939 17299 14703 17058 13097 22620 17580 12055 11672 17315 18642 32645 12390 17623 22245 17346 13351 12482 14371 21318 16420 23658 14739 22548 13234 15097 17627 15767 14211 37896 16115 23890 17671 C4 H6 S2 1 4618 4590 2426 3955 3611 3768 1 1 1 4637 3670 4682 1 1 3607 1 1 1 3900 1 1 4600 4318 4134 1 1 1 4120 1 1 3595 1 1 1 2978 1 5356 1 1 1 1 4078 4127 1 C3 H3 Cl N2 O 27453 25387 23471 25585 22478 24625 24103 28026 26339 28885 24294 25542 24243 29400 28547 24195 28699 26184 25715 24598 27122 27580 24543 24680 23070 28377 30367 25133 24930 28668 27439 26896 25470 25071 31070 24204 24753 22603 25538 23337 25704 27235 26578 25727 25945 C4 H6 O4 1 4728 4462 1 6555 2651 1067 3786 7549 1646 1 1 2561 1768 1 5017 1 1 1 4315 1 4650 1 6820 4849 1 6677 3775 6116 1 1 1 1 1 1 1 1 1 4918 1 1 3666 1 1 2211 a-hydroxyisovalerate - 3.5743096 5645 3754 2611 2818 3302 4763 4225 3596 4520 7454 3028 5637 5814 3247 4036 4691 3686 2971 3572 2669 4602 4196 3688 5191 6002 5217 4204 3091 2849 4068 2933 5150 4198 4657 4813 4974 3541 2900 4873 4420 3075 3496 3422 3800 3867 C4 H16 N4 - 1.0471264 1 27186 22832 17901 17350 19369 17833 28599 12872 21988 1 36304 16235 53191 1 1 21851 1 26576 19363 27413 1 26100 29680 36245 16089 1 23949 20435 19598 15571 16088 26373 20381 29258 26507 19250 9677 31174 19901 1 12503 18740 1 24901 C4 H16 N4 1 1 1 9662 10022 1 1 1 1 1 1 64377 70531 56324 1 11292 1 86823 1 1 1 9022 1 8695 1 73212 72931 1 8954 81270 9594 89412 46984 72895 1 9587 33181 10024 84415 9636 1 9385 32893 1 8920 C4 H3 N3 O2 9381 5313 4280 7039 6574 10362 5280 7084 8617 8929 8027 6569 8929 6227 7822 6185 4027 4354 7945 6086 6081 7172 9466 7877 4238 7147 7495 5825 3158 4254 5972 7301 4403 7458 9820 9883 5469 4896 6930 7668 5658 6673 5805 7407 5071 C5 H5 N O3 3354 1333 1 1 1475 1 1 5224 1720 1232 3259 7004 1372 1242 6215 2739 3103 1 1166 1905 4504 3009 5113 1704 2451 1843 2828 1 1 1841 1428 1277 1 1 1066 1 1517 1212 1 1276 4240 2882 1366 3858 3906 C4 H4 N2 O S 1 1 3475 3681 1 1 1 1 4847 4908 4912 1 1 1 1 1 1 4060 4354 1 1 5429 1 4366 1 4628 5721 5325 4926 1 5077 4159 1 1 4987 3710 1 1 1 1 1 4655 4379 1 1 L-gamma-Cyano-gamma-aminobutyric acid 6810 7677 9441 8449 8291 8157 9305 10804 8491 9602 9978 9249 9187 2644 9548 9341 2148 9498 7750 8641 8228 9374 8524 4730 8603 8670 10618 8887 2674 9248 3980 8207 7393 9815 10574 11568 5200 8213 10660 8668 7880 8764 9471 8801 1 Pyroglutamic acid - 1.5248408 30253 18009 16154 21409 14233 12733 19783 26048 26346 30881 28144 25150 17407 16071 23760 18615 17459 27074 15950 20238 30546 29867 21932 74378 28037 24556 35966 29372 92529 22805 19043 20928 17736 17146 17719 22466 15448 13007 17021 12765 26862 18952 21003 24734 98999 Pyroglutamic acid 51641 29125 32991 38314 31580 25777 1 46270 44364 1 51205 43236 34527 38181 41629 31248 31897 44808 25525 34849 48204 46360 41922 93979 53159 1 31894 1 1 49127 31056 33691 26960 32911 36169 1 28777 24108 31253 26165 41550 9249 38343 1 59179 Pyroglutamic acid - 1.3865262 1 1 1748 2783 4248 1488 32697 3762 1 45637 1 5117 2059 4469 1 1 1 1 1 1 1 4870 3440 1 2980 50632 42050 48180 1 1 2105 1 2038 1 1 36109 2125 1 1 3603 1 43302 1 46571 75434 Citraconic acid 1 20750 11266 6876 7112 11531 18182 1 3343 1 1 1982 17029 1144 1 5101 2410 1400 19516 1788 3434 1 1 4746 1 1 2549 1 1 1 23080 26451 12410 13673 13057 20419 12821 1696 10126 16178 1 1 3456 1 1 Glutaconic acid - 1.6951267 82283 12978 12094 74811 51457 8202 15848 29095 2048 19348 22323 24730 17919 8756 46085 8358 26722 19042 16898 12023 12748 20432 12696 22026 62380 84221 30063 12462 79436 5489 22522 83700 18260 32003 27038 78299 47895 38274 23528 16967 11726 5302 19327 100120 7066 Glutaconic acid - 1.7573386 1 8133 33448 1 1 4201 51534 89087 108175 50321 5882 12135 1 76771 83620 40702 52849 53569 1 2059 7709 79704 11711 96504 67528 1 4099 1 1 95854 93632 1 5983 68520 2655 1 1 1 39438 50014 1 94315 1 1 133296 Glutaconic acid - 1.257499 20633 29166 20801 32919 23843 22465 24892 21626 25619 18661 25757 27347 27844 29107 20912 31942 18589 31749 23486 20599 17693 31608 27299 40687 23327 28068 31534 16735 27422 17589 26598 31196 19395 24680 21998 27436 35015 31461 23041 33287 26272 28154 40343 26871 28482 Glutaconic acid 3566 5034 2390 4624 4142 6467 3250 4803 5450 5827 5901 5420 4027 3853 3597 5768 4546 3691 7826 12442 3109 6483 5555 7195 8401 6761 6808 6040 8005 5969 3919 5380 7814 3986 1975 5589 5385 1904 13685 5846 7023 5979 6047 5831 11855 2-Methyl-3-ketovaleric acid 6504 4813 3612 1161 4926 6576 5859 2643 3436 4010 2984 3888 6619 3949 3453 6978 3087 1609 4646 2906 2562 4456 2073 6567 4190 2910 3479 2288 3986 3907 4621 6837 5128 6426 6889 6563 4406 4511 5324 5289 2999 2987 5946 4309 3991 2-Methyl-3-ketovaleric acid - 3.9406526 5897 5641 4772 6658 5354 6855 7779 1 3500 3170 2514 3042 7569 4199 2890 6009 2796 1332 6901 2504 1342 2890 1463 6977 2975 3618 3340 1907 3422 3750 6247 8033 6173 10202 9576 7056 5986 6081 5755 6578 1521 1882 6330 3919 3459 Glutamic acid g-semialdehyde 8042 9598 4109 1 1 3547 4528 9841 1 1 1 3583 9284 8288 1 2825 1 1 1 1 10788 1 1 1 1 1 10209 5902 1 10541 11923 1 1 3450 3786 6668 7195 5920 7945 3181 12303 2391 2482 5369 7116 C3 H Cl N2 O2 1 1 1 27357 1 24153 1 25499 36685 1 36614 42841 36155 1 37311 1 25664 1 1 1 1 1 44858 1 1 1 1 1 24462 1052 27956 28502 32508 1 1 25492 1 1 1 25286 13851 1 30361 32382 17057 Oxalacetic acid 4768 4832 3543 4939 3390 3830 3578 3810 3763 3677 3690 3920 4168 4543 3636 5196 2343 4632 5902 2926 2906 6553 4462 6068 2938 4175 4444 3766 5345 3354 3918 5138 3097 3430 2824 3146 5686 4826 3804 4915 3121 4837 7174 5379 5697 C3 H4 N2 O4 1 1 1 1 1 1 1 5860 1 1 5377 2832 5165 1 1 1 1 1 1 1 5740 5686 5308 6689 2604 1 1 1 5065 6491 1 1 1 1 1 1 1 1 1 1 5293 5498 5017 1 1 ethylmalonic acid 1688 1 1 1 1 1 1 1 2993 1807 1 1364 1 1 1 1 2745 1 1 1 1170 1 1 1357 1421 1985 2442 1 1 2494 1 1 1 1524 1182 1 1 1 1 1 1386 1 1 1 2188 Deoxyribose - 2.4220703 5381 5049 2577 3415 3279 3244 3966 4787 3465 3992 5577 5264 3540 2588 9305 3727 6340 1 4483 3337 2674 5965 2743 4071 8283 4851 5492 2914 3339 5943 4776 6367 5099 6161 4257 3188 4148 2398 2154 5318 6748 4004 4692 6247 5813 C4 H7 Cl O S 1226 1 1 1 1 1482 1187 1 1255 1382 1276 1 1397 1 1420 1 2425 1 1907 1 1 1 1 1680 1 1 1 1 1 1 1305 1927 1 1434 1087 1034 1020 1 1 1731 1 1 1 1 1 m-Salicylic acid 85088 47203 14796 1 4854 20543 22846 1 10360 6025 32620 3051 1 125916 4304 1 1 1852 30811 5613 11199 43454 19315 156978 2085 6195 80002 1987 3823 1498 73570 24473 12534 65798 2629 86087 23441 1640 10179 35321 32189 10511 11529 3392 6314 6-Hydroxynicotinic acid 8566 7363 6381 6356 6136 6635 5599 6800 10042 8964 6871 8239 8237 8025 7955 6317 5109 6298 6471 6638 6840 8072 8320 7637 9095 7843 7012 6484 7511 8226 7758 7354 8109 7105 7319 7347 7158 6722 5962 5426 6344 8110 8213 6703 7796 C3 H2 Cl2 S 3702 3664 6673 6986 3175 3402 3927 3834 4080 4271 4023 7287 7647 4542 8655 3555 4442 6411 3351 3457 7588 8637 8106 3657 7068 7209 8484 3518 7096 7832 3634 7106 4428 6907 8966 2748 6683 6794 3531 3368 4184 3822 8136 7946 8017 C5 H4 O5 2724 21684 15270 6498 7240 16635 29273 1 3654 7084 8193 1 28377 1 1 4115 2160 6671 19599 1603 7235 11966 3998 4934 12492 5991 3017 5950 22967 7149 31312 39664 18165 24758 18986 25963 13980 1 15599 18371 7677 17584 3621 1 1 2-Keto-glutaramic acid 8012 7737 4780 4588 6499 6213 4600 7364 5984 5045 7170 8006 8201 5722 8869 7246 5952 2941 5777 4478 8755 6405 7465 8344 10812 6760 10785 4284 4462 7188 7483 6161 4435 5516 5626 5809 6394 4068 6574 7079 7390 4259 5863 5520 10775 Propionylglycine methyl ester 3498 2995 1 1 1 2781 1 3050 1705 2318 1778 1 1581 1514 3693 1 1 1 1 1 3101 2090 3703 1 3375 1947 2711 1434 1 3010 3381 1901 1653 2527 1711 1629 1400 1885 1 2675 2644 2417 1926 2443 6634 C4 H7 Cl N4 1 4483 4645 6339 6719 6357 6183 3447 3889 3053 2160 5994 3966 4379 3803 5025 6197 5426 2317 4123 3134 3468 3256 1 3199 4371 3787 4717 4105 3624 3501 3942 3063 4292 4233 6290 5907 7328 3665 6026 3038 3208 3618 3368 3095 B-ureidoisobutyric acid 131144 32295 90651 55996 113479 111633 125172 121387 115865 33890 50393 109552 85574 103002 71182 114177 93081 125544 95768 107034 111174 106383 67243 166173 109661 115575 146799 125356 20850 123232 126588 108029 99261 110247 112227 130031 24894 90856 118932 99806 98051 45059 110956 111365 103786 C4 H4 S3 2109 1 1 1 1 1 1 2539 2514 2133 2608 2009 1 1975 1 1732 1 1 1 1 2330 2359 2728 2523 2227 2561 1 2359 1863 1 1 1 1 2314 1 1 1613 1 1763 1827 1 3322 1338 2693 2262 C5 H9 Cl N2 O 2285 3136 1 1 1 1 1 1 1 2049 2810 3767 1 1 2202 2751 2854 1 4080 3215 2380 2858 1 1 3113 2943 1 1 1 1974 1 1 1 1 1 2858 2507 1 1 2661 1 1 1 1 1432 C4 H3 Cl O2 S 19330 19437 18142 18472 18753 16660 19286 19444 18423 20006 19773 19942 20354 22073 21680 18404 20380 16516 16610 17687 18004 22325 22021 18155 16746 20026 20711 17755 19007 20650 19292 19457 21261 18962 22600 15791 17235 18015 17435 16379 19330 20787 20207 21331 19775 Oxipurinol - 1.6297603 9351 22647 14356 17605 13755 18605 11705 16300 16938 1 19000 15486 1 1 24969 13639 1 13071 1 1 1 1 23954 9917 24523 1 19925 1 1 24643 27122 1 1 19908 2866 1 16671 10877 14164 17501 17969 13815 15869 1 1 Parahydroxyphenylacetic acid 4280 2925 2764 2824 2551 2655 3598 4126 3892 5125 4376 2986 3056 2997 2677 2891 2428 2496 3151 2885 4683 4413 4994 4315 4654 4695 4326 4476 3894 4350 3166 3023 3293 1484 4055 2776 2539 3105 2696 2829 4515 4732 4335 4619 4960 C7 H10 N2 O2 10137 12182 11225 10959 10809 10724 11538 11337 11903 11186 10426 10533 11386 11128 10987 11297 10702 10274 11539 10943 10651 10592 11138 11316 11059 9149 9927 10033 11350 9969 10777 11574 10935 11336 10654 10828 10830 11359 11678 10685 10818 11832 11430 10170 10975 C5 H4 N2 S2 1 1 1 4976 4329 2027 1 2425 1 3060 2402 1 1 2392 1 1404 1 1 3427 1585 1 2486 1 1 1 1 1 2584 1020 1 2185 1684 1 1252 1 1 1 4568 1 3119 1 2423 1 2285 1 C7 H5 Cl S 1 1 1325 1590 5756 5689 2628 1 1 1 1 1560 1387 1 1 3643 2667 2100 2509 1 1 1 1 1 1 1 1 1 1 1 1 1103 1 1 1149 3131 3891 2751 3277 1462 1 1 1 1 1 Furan 2,5-dicarboxylic acid 2411 2260 1 2085 1410 1902 2626 2284 1818 1539 1926 2329 2187 2258 1868 2559 1450 2449 2844 1736 1736 2757 2424 2951 1838 2401 2126 1379 2235 1725 2170 2748 2115 1897 1798 2457 2167 2856 2139 3090 2248 2515 3109 2220 2470 C5 H5 Cl N2 S 247764 275532 256096 254589 212662 245071 258041 242903 273679 290599 245032 249289 273157 298972 264326 233973 275890 254694 219967 265416 281647 325633 309082 266385 264606 282440 303836 237401 284968 265049 262567 275195 281998 270604 276498 214069 209482 253171 242995 240520 284882 252094 264607 253774 290370 C5 H9 Cl N4 3504 2668 2265 2981 2008 1 2131 1979 1306 1205 1 2085 1252 1 3216 1826 4077 2206 2514 2201 1 1421 1393 1210 1417 1524 1417 1744 1141 1399 1941 1478 1416 2797 2626 2256 2246 2286 2849 3184 1375 1650 1278 1 1061 C8 H16 O S 3137 2967 2119 1 2340 2671 1350 2666 3435 3319 3359 3044 3306 3603 3873 2756 2989 1458 2630 3500 3015 3741 3638 2401 2951 3541 2980 1282 3339 3303 2290 3385 2652 2440 3763 2100 1830 2142 2125 2676 3531 2721 3722 3508 2613 L-2-Aminoadipic acid 1098 1 1 1 1 1 1 1601 1 1 1 1507 1 1 3111 1 1 1 1 1 1881 1471 2216 1257 2249 2695 2065 1 1 2206 1747 1 1 1982 1784 1 1 1 1 1 2622 1 1 3231 5704 C10 H10 S 17890 23443 2002 1 31896 1 23199 11068 9091 12821 11921 1812 21673 27631 18190 1 9618 1 26004 12033 9914 1 1 1 1 12734 9781 12564 11394 12107 24214 1 1 1 1 25994 23182 22247 1 24899 1 1 26517 9761 15149 C10 H10 S - 3.232281 1680 1 1 1 1 1 1 2140 1 1 1 1 1 4535 2234 1757 3267 1 1 3031 1 1816 1 1031 1783 1 1 1699 1 2298 1 1 1 1 1 1 1 1189 1 1 2539 1 1 2588 1 Chloral hydrate 22480 18904 1 20705 21674 21258 22269 18267 21519 21805 20714 22191 21978 20152 23280 21001 2773 21457 21960 20745 22928 21819 22087 19547 22138 23160 22992 22019 22680 18547 18690 19880 21732 22842 23864 20438 19449 22978 22698 21164 21613 22924 21951 22276 22257 C3 H4 N2 O4 S 1 5775 6051 6990 1 6213 7502 1 9015 6362 1 2388 8645 5286 1 1 15683 4118 1 4365 5780 4109 5151 8111 4651 4398 4349 3972 2349 2383 6088 1 5291 10528 1 5512 1 3844 3649 7124 3953 1 1 1 3634 2-amino-4'-hydroxy-Propiophenone 43594 40503 37547 48052 32188 39854 31481 53165 74874 32781 59907 49776 43239 47225 31578 39385 28670 46813 46009 47605 41740 59919 39438 94381 40490 41968 52778 37557 47937 36013 49661 44269 36373 45248 46928 55600 40957 42503 57876 36992 41955 70202 57537 48098 35129 Bromopyruvic acid 4868 5396 3890 4943 4874 4827 5066 5219 1 4095 5348 1 5721 1 1 4313 4866 1 4269 1 5069 1 4134 5722 4258 5385 5728 4483 4982 3906 1 5043 5871 4911 5280 4485 4210 1 1 4795 4256 1 5406 1 1 Ribonic acid 87987 128402 47872 60920 45846 101915 74611 65442 56581 66001 87696 177302 54716 53198 83756 80448 74478 58371 75634 69939 92478 75294 134569 57441 133558 88984 75750 77630 54702 120488 66363 61686 135343 64827 50920 79630 59917 55937 74149 105137 168574 56168 48413 94748 325092 Ribonic acid - 3.0933578 4563 5874 2412 1 2720 7531 2803 1 1505 9839 10876 14477 5657 2120 4586 1 1376 1 10438 1340 1276 1 8626 1696 5064 3268 3631 1 1 1282 8039 1 1339 16097 5803 3031 2517 7792 5339 7579 2764 2737 3716 6109 1631 Uric acid 113253 71923 48008 94166 66187 94825 93238 89684 120967 110785 92382 72450 100547 82188 92074 94482 53081 59202 107911 75777 90970 86653 104515 95965 51658 92091 102145 91896 56944 56525 66926 95067 42593 86350 122358 161985 71674 70920 65192 97958 79818 107556 73247 87528 46172 C5 H2 N2 O5 392512 397118 419861 429526 402540 407209 401542 328631 447000 398605 338072 843241 424380 405173 403793 352100 314863 357125 379816 343194 351804 352865 357525 358339 388082 387404 374621 314854 391207 375371 394825 390398 435677 396308 397264 401368 402741 426704 428598 348119 304732 381377 371546 362006 377960 C9 H14 O3 2123 1922 1880 1811 1488 1593 1682 2040 1949 2245 1892 2019 1927 1943 1888 1741 1462 1710 1991 1891 2048 2131 2105 2397 2043 1897 2095 1489 2195 1887 1751 2187 1951 2084 1820 1877 1871 2137 1946 2190 1836 2356 2074 1841 2243 C8 H14 N2 O2 6178 6328 6475 6850 5973 6237 6667 5264 7820 6748 5574 1 7556 6913 7020 5822 4735 6055 6641 5393 5041 5712 5780 4112 6676 6651 5956 4197 6578 5640 7244 6627 7775 6464 7054 6699 6651 7444 7723 5259 5179 6107 6430 5931 6152 C7 H13 N3 O2 192154 210336 172036 181884 170525 175857 184867 210452 214765 205827 209210 194034 202654 206506 194074 184588 174721 190612 192799 188773 203461 223486 210615 227605 205129 172141 184051 186816 205094 183063 198659 204594 203241 203449 197558 184701 181234 185058 189328 184252 203699 229234 232665 210417 206862 C5 H Cl N2 O S 35972 45064 37679 30929 32693 33616 32992 44141 33070 46827 45756 44730 1 41262 42969 34316 30584 33900 32684 44756 46200 35393 35737 34755 35367 36948 15461 49514 46265 32952 44430 33626 46656 14574 26035 44915 44924 33886 35744 34589 44495 47469 34571 33790 34073 C3 H4 Cl2 O4 5230 1 5559 4759 1 10802 5145 4135 10994 1 1 1 11417 6427 1938 10823 11039 4810 10901 1 1 11418 10657 1 11668 5600 10707 1 1 5661 1 10945 1 11755 1 1 1 10430 11230 11307 1 1 10325 10634 1 Phenyl sulfate - 3.894887 2400 1 5554 8708 2740 25772 1 3698 3211 12659 1341 15794 10951 4236 12231 5802 7935 4220 3629 1197 3794 1200 4265 9708 6907 2162 2430 1246 6431 10226 3262 3829 2818 2414 3860 4193 1469 1632 3544 4279 1315 6453 4013 7570 2187 Phenyl sulfate 9740 9724 8807 9398 8634 8393 9541 12174 12459 13332 10157 9744 9721 11602 10353 9415 9551 9019 7609 13691 11950 11295 13087 10132 9371 10431 10674 10060 10346 12913 9560 8886 10698 9413 14989 8149 8290 12948 8177 7626 9922 10436 10840 10306 10141 Dehydroascorbic acid 22726 11669 7605 12543 9240 8662 8301 10422 10949 9262 10185 10244 10894 11589 9470 12511 6910 13140 16199 7990 7731 24901 21363 17182 9667 12404 12145 7243 11675 9142 10007 25201 8251 9893 8505 22646 10947 24452 9121 24362 11097 11996 17928 13127 13576 C11 H7 Cl 3216 1 1 2025 1 1 1 2544 1 1 3078 1 1 2577 2740 1521 1 2247 1 1 2379 2768 3304 1 2800 1573 1 1 2068 1 1 1 1 1 1 1 1 1 1 1 3376 3111 1370 3192 1 3-Methylpimelic acid 1 1250 1 1 1 1137 1 2922 1 1 1 1 1 1 1 1 1041 1338 1 1 1421 1 1 1 1169 1193 1038 1065 1247 1024 1194 1 1085 1 1 1 1398 1 1 1 1 1 1 1168 2548 C4 H5 N3 O5 11245 13100 5250 5283 3048 7686 9637 6121 10513 4410 1 12949 5823 8263 8125 9417 3370 7224 6538 4186 13703 10670 16270 5992 10286 10928 4992 7584 8718 10066 7492 1 5999 6814 3980 9602 9058 2958 4461 2579 11161 11300 7415 11005 11489 C7 H10 Cl N S 1 1 1734 1415 1570 1447 1 3776 1 2728 1873 1 1379 1 4388 1 2033 1642 3653 1 1 2471 1 2010 5561 1 4444 1 1 6583 2564 4215 4588 4821 1 1 1 3497 2529 3741 4616 1 2904 1794 7724 C4 H Cl N2 O4 36506 43408 28952 37224 36102 32952 37141 36915 56002 44048 55636 61165 51293 47704 54685 32555 36100 30851 31679 29470 36648 36137 73491 50237 25332 37321 34941 29676 35434 36951 42523 41323 47689 34305 35779 35980 22438 28570 22954 35671 42010 43004 47279 50130 45463 C7 H3 N3 O3 1602 1346 1 1588 1258 1 1583 1278 1297 1529 2480 2441 1 1 1 1 1318 1438 1311 1329 1 1355 1 1947 1 1 1718 1 1059 1 1697 1279 1136 1921 1138 2360 1480 1537 1 1106 1 1318 1253 1 1616 C9 H5 Cl S 1 1 1 1 1 1 1 3362 1287 1 4806 1 1 1 4469 1 1 1677 1 1 1 1533 2474 1 2126 2320 1796 1825 1231 1 1 1 2597 1 1 2213 1 1449 1 1 1643 2242 2448 1 1602 C6 H9 Cl S2 2993 3084 2723 2795 2626 2640 2960 1 4926 3637 1 1 3903 2712 1 1784 7607 1 5222 1 3139 1 1 4444 1 1 1 1 1 1 2474 7087 1 4920 2624 1 2808 1 1864 3120 1 1 1 4196 1 C6 H8 N6 O 2789 2193 2485 2315 2337 2478 2473 3007 3004 2945 2429 2388 2892 2190 2370 2598 2701 2595 2533 2357 3138 2688 2890 3363 3223 2921 2919 3082 3070 2701 2538 2292 2290 2880 2740 2349 2031 1957 2358 2350 2558 3114 2925 2834 3062 C6 H2 N2 O3 S 45306 28797 33630 1294 31722 38074 40159 32513 34866 30260 32945 27104 34523 1088 41578 31555 32307 32930 33652 30130 32522 26200 40195 34573 31897 28040 25866 42519 31534 26547 32837 34106 30923 46001 28464 33849 34455 34458 1302 33705 28283 29834 26445 30258 28966 ,4-Dihydroxyphenylpropionic acid 4116 4330 2192 3887 1625 2892 1534 2511 1 2472 2448 3722 3388 1 1 1988 1 1 1160 1 4428 4024 4476 2305 3011 3595 2889 1 1566 3752 5683 2049 2572 4116 1 3103 4721 2233 3945 4906 4151 1 1 4476 5225 C7 H Cl O4 2068 1747 1 1 1 1 1 1593 1 1055 1456 1216 1 1 2050 1 1849 1 1 1 1644 1332 1964 1 2368 1384 1592 1 1 1981 1 1178 1 1473 1103 1 1125 1 1115 1546 1 1 1 1417 2184 2,4-DINITROPHENOL 2389 2411 2444 2629 2101 2175 2017 1914 2894 2847 2104 2138 2624 1842 2209 2095 1774 2082 2201 1827 2133 1887 1861 2034 2492 2261 2218 1708 2027 2164 2382 2397 2758 2373 2786 2264 2393 2361 2673 1938 1705 2071 1857 1813 2095 C5 H9 N5 O S - 2.9556918 2237 1838 1087 1745 2189 1804 1617 1401 1105 1965 1610 1377 1281 1 2766 1880 1 1 1 1095 1056 1522 1 1690 1 1477 2334 1 1512 1493 1267 1737 1 1449 1915 1 1525 1 1 1230 2670 1 1474 1875 1 C5 H9 N5 O S 131495 142855 156319 151892 1 26938 142616 132183 1 148524 139384 133193 129856 1 150030 136161 149284 136987 139530 120624 96146 63045 118344 143069 154557 143074 147872 123268 129896 137964 64093 135750 140702 151580 149290 137752 137503 103364 144643 1 127226 137358 123062 129878 142328 C3 H5 Cl O3 S2 1419 1 1 1185 1 1 1 1462 1128 1440 1373 1075 1 1105 1 1 1 1 1227 1 1078 1131 1349 1198 1 1 1 1 1 1 1 1 1 1012 1 1 1 1 1 1 1046 1067 1 1 1676 C7 H8 O4 S 27520 7346 1 10220 5069 15479 1 2280 21880 19266 15806 9949 17316 8106 7853 13954 1 6039 22162 1 11389 5440 15341 41810 9203 7953 6600 10737 4996 7534 10564 4809 1932 10609 7992 25115 10428 6480 15531 19718 3826 10162 8515 1 6380 C10 H8 N2 S 4983 4085 3162 1 1 2029 3967 4738 3690 2003 4087 1 4782 3724 4462 1 6670 1 3788 1 4143 3313 4733 5151 2885 3536 3924 1 1058 3157 4223 5375 3677 3556 3939 3376 3085 1 2550 4049 2739 3098 1591 4654 14233 1-Hydroxy-2-naphthoic acid - 2.9663975 5817 5131 5563 7146 8476 2893 6821 4967 7505 9738 6004 5771 4023 4624 6217 5983 1475 5777 5795 4312 5583 5977 6112 5660 5496 7379 5639 5575 5345 6975 4453 5134 6310 6409 7130 3741 5121 5132 7345 4480 7683 5805 5051 6737 5844 1-Hydroxy-2-naphthoic acid - 3.249221 3710 3267 1032 2563 3915 1 1 2934 2398 2580 1847 1 3361 3549 1 1 1 3460 4404 3696 2674 1525 3455 2521 3235 2731 1108 2923 1 4036 1207 3565 3890 2510 2655 1 1217 1995 1 1766 2281 1 1540 3428 1 1-Hydroxy-2-naphthoic acid 264408 1 1 1 440973 1 427701 231625 695669 259642 1 232461 1 1 1 270631 360350 345298 364423 1 185922 379450 306530 677373 1 1 328036 490397 602271 1 1 1 1 245488 289502 100401 1 297558 1 1 599040 359380 238547 367985 206390 1-Hydroxy-2-naphthoic acid - 1.5557164 14043 8683 7988 11340 9662 5996 5194 7582 1 7091 1 5644 4555 1 1 1 1 9032 1 5075 1 1 81497 12267 1 1 6552 1 1 7849 9909 1 2959 1 3623 12858 1 1 3443 1 1 1 1 1 4713 1-Hydroxy-2-naphthoic acid - 1.3924078 242381 1 154006 1 296066 1 1 1 1 52031 1 60518 1 1 1 1 332109 269360 1 1 435401 1 213177 1 127300 1 1 117935 1 1 1 1 127030 1 1 75240 1 309342 1 1 1 1 1 260865 76815 C11 H8 O3 3797 656689 569286 705917 1123 667258 238407 384797 2386 399884 663136 307392 626707 686544 716227 373055 1509 2228 367562 603465 1832 281548 2241 3877 591199 665949 352486 1217 1 668567 594254 631881 517599 436572 395454 444825 607184 1030 634544 618796 2305 274946 355230 4288 344142 3-Methylsuberic acid 3927 4343 3402 3673 3656 4208 4071 4842 3501 3060 3724 4231 4062 3991 3731 4225 3690 4297 4362 4191 3891 3630 3785 3138 3261 3488 3237 3514 3798 3712 3847 4100 4318 3302 3519 3518 4292 4095 3603 3848 3820 3623 3456 3584 6163 C8 H20 N4 O 3997 6460 9326 8342 9316 7139 6216 1 1 7013 7292 7375 5418 6142 10159 7224 7520 5340 10448 6212 4367 6192 7003 2988 5385 5468 6399 6971 4561 6845 1971 5666 6497 6760 4068 7528 7969 6977 8430 1824 6169 6984 5503 7630 8620 C7 H11 N O S2 1 1 1 2869 3017 2844 3841 1 1 1 3649 4189 1 1 1 1 1 1 3522 1 4313 4867 4215 4239 1 4122 4038 3281 3718 4057 3819 1 3210 1 3736 1 2589 2573 2756 2184 3095 1 1 4432 1 C4 H7 N5 O2 S 3272 3784 2466 1 1 1 1 3957 3941 4002 1 1 3378 4600 3657 7233 3908 3349 1 2554 1 1 1 1 4674 1 1 1 1 1 1 3481 1 2920 1 2662 1 1 1 1 1 7317 10864 1 3664 C11 H11 N S 4031 1 1 1791 1314 1 1 4809 2618 1988 5195 1 1 2903 1 2471 1 1696 1 2592 9716 1 6247 3336 6172 2865 1 2619 2111 6970 1 1 1 4398 1 1 1 1756 1 1 6306 1 3659 4445 1561 C5 H3 Cl N2 O4 1668 2187 1298 1580 1936 1835 1726 1999 2973 2028 2879 3245 2455 2489 2857 1571 1 1275 1400 1490 1789 1634 3581 2297 1 1 1718 1100 1915 1793 2239 1998 2090 1 1849 1 1 1346 1 1754 2350 2060 2046 2726 1926 Pyrocatechol sulfate 5938 1 1 1080 2447 1942 1047 1354 5819 2133 6255 1 1514 1443 1 4066 1 1 2646 1 1722 1715 5674 3412 2496 1717 5868 1 1 1 2931 1 1 3492 1932 7195 4244 1 2239 2968 3447 1328 4416 3932 3720 C9 H6 N2 O3 3730 1 1655 1 3459 1 1 1 4605 1 5764 4083 3015 6468 6382 1 1 4953 1 1 5512 3390 5999 1 1 3241 3309 1 1 1 2693 1 1 1 1 1 1 1 1 1 1 1 3604 1 1 3-Dehydroquinic acid 18933 13712 1 1 9922 16623 1 1 1 1 1 33204 29468 22127 1 27006 19082 1 13807 1 15700 1 1 1 1 14758 1 13291 1 37191 1 1 1 1 1 1 10522 8538 11717 1 27312 1 20866 13191 1 C12 H11 Cl 1 2313 4852 1 1 3307 1 2104 1 1 5158 4616 3258 1 3312 2029 1 8685 1 1 1 4139 4866 1 1 1 1 1 1 1 1 2459 1 1 1 8855 1 1 3024 1 1 1 8843 1 1 threo-Isocitric acid 2463 2972 1820 2513 1924 3791 2233 2316 2854 1673 1 2741 3056 2977 3268 2697 2144 2392 2950 2924 2069 2144 2383 2628 5290 3158 3250 2549 2241 2481 2224 3050 2378 3443 2269 3386 2930 2539 2045 2787 2510 2980 3191 2710 2542 threo-Isocitric acid - 1.0347548 1273 23850 10948 8356 8307 12311 18176 2336 3978 1 1 3124 20332 2784 1952 6059 2327 1 23190 1 1538 3495 3886 7038 2714 3157 4729 1 2924 2817 25217 26893 14059 16093 15331 20084 12886 2034 11814 17321 4450 2739 6369 1 1 2,3-Dioxogulonic acid 631959 639041 366308 558364 427652 407476 469312 521975 500902 449551 514364 502617 516989 569568 495953 638409 328082 634472 779955 394031 390046 828061 684420 773478 470477 634824 581679 361013 547001 434131 430448 698718 427523 447808 419980 541102 602627 596888 460493 605654 471238 646122 894786 690508 752215 C5 H8 N2 O6 1189 2109 1503 1093 1 1 1 2780 3849 2514 1 1 3408 1239 2001 1 3740 1986 1 1 2460 1 1659 1 3842 3171 1 2404 1 1 1293 1 1833 1 1027 1 1390 1 1 2209 1 1 1 1815 1 Quinic acid 17259 13608 2968 3174 13122 10736 10892 1 16793 9549 39440 1 1 8079 4946 5462 1 1 1 5570 1 4691 23713 11568 1 1 23408 1 9483 7387 8846 1 1 7986 6474 27872 12846 1 1 15624 8498 6226 16195 32370 1 C7 H20 N4 S 1 1 6757 1 8730 7883 9330 10379 10030 8678 8945 1 11906 1 9695 1 5297 1 1 7281 7287 1 1 1 9849 13994 1 6285 10449 8259 11187 1 1 9924 7830 11217 1 1 9314 1 10100 1 1 1 1 C10 H7 Cl S 11950 23495 19337 30288 17926 7543 9492 23070 11164 10159 16003 15478 10721 21162 25960 25826 14038 13664 13576 21558 15895 13843 26969 10252 19403 14721 14173 12326 12100 23553 12445 7827 8447 9903 7429 10064 12628 12210 6126 14458 27860 19059 36553 19497 31963 ORTHOTHYMOTINIC ACID 3991 3297 3535 3756 1 3503 3533 4272 4120 3872 4436 3713 3888 3677 3758 3525 3088 3879 4061 3884 4062 4589 3800 4252 3905 3591 3674 3933 3917 4009 4143 3898 3985 4051 4025 3378 3076 3577 3720 3728 4025 4073 4138 4212 4294 C9 H5 Cl O3 1 1 1 1 6156 2513 3496 1 3838 3865 5549 5396 3701 1 1 1 5262 4953 4682 1 5580 4686 1 3806 1 5446 4719 4278 4215 1 4803 2528 2859 4262 2584 3728 4208 4288 2276 1 1 1 1 1 1 Gulonic acid 10112 14236 10227 11713 11563 17935 11801 13722 13826 14470 13015 25799 10741 12405 11781 16736 12352 8109 3054 10791 12185 11331 17985 11293 19267 10689 11359 9245 13772 13181 11163 9753 13840 13558 11973 11989 11828 12094 1 18587 6053 12235 12634 11498 16176 C5 H8 Cl2 N2 O2 1126 1 1 1 1 1 1 1 13008 2676 2472 1 1 1 1 1 1 2324 1 1251 2781 3931 1627 9988 4347 1831 8246 2205 7441 2883 1 1 1 1 1 1 1 1 1 1 2936 5963 1 1080 1 C7 H9 N3 O4 3768 4671 2779 3422 3187 3128 4444 11096 4380 3547 3675 4124 3567 3989 3079 3446 11146 3330 4295 2926 4527 5121 3866 4195 3933 4612 4634 3579 4538 3950 3647 4157 3705 6864 4466 2737 2928 3349 3529 3120 10260 4011 4386 4733 4204 C6 H13 Cl O5 23133 18575 13714 14672 3281 4589 14714 13214 16748 22959 21633 16719 2560 10660 18356 13585 14359 15550 23387 13760 24555 10885 15786 18876 13959 15897 17953 19811 14045 16746 9096 4252 17734 17390 21428 12505 14379 25752 12950 13531 31383 7511 13832 21671 18361 Lauric acid 2351 2344 2259 2492 2270 1941 2358 2546 2248 2501 2267 2325 2476 2493 2090 2352 2286 2547 2113 2231 2198 2548 2341 2409 2479 2537 2100 2579 2133 2171 2522 2785 2321 2211 2394 2484 2137 2350 2340 2326 2510 2420 2264 2439 2500 C8 H12 Cl N3 O 2057 2528 1 3125 3069 2453 1 1 1141 1 1 2208 1608 2098 1746 2389 2385 2162 2480 2007 1 1 2119 2526 1915 2263 1854 2075 2032 1 1 2115 1 1 1 2981 2099 2609 1 1 1 1181 3075 2115 1 C4 H6 N6 O4 4271 3724 1 4538 1 1 8767 11857 15166 10618 1 1 6213 1 11647 6163 10180 4740 11807 11184 18863 10769 1 1 10498 7384 1 1 8287 12978 1 6640 3899 2527 9956 4414 9105 8607 1 8319 1 3863 13280 10809 8054 C4 H6 N6 O4 - 1.2906722 32990 36067 33242 27993 32441 34315 35066 32667 35125 31634 35212 33512 29463 39075 45137 32110 29635 31743 32644 32897 36546 42088 34228 29134 51006 35636 32981 27596 47430 51397 30848 30364 32096 38419 38970 25960 27161 30249 38445 29546 29183 36318 32789 26877 40848 C5 H9 N5 O2 S 8314 1 1 15615 10892 1 3419 11803 2551 14628 13078 1 5297 7791 13104 1 2793 9217 1692 6135 10350 7781 19459 1 7941 8401 2137 11622 4758 5802 1320 4202 1 1 1 1 1 6770 1 1 7256 1899 7004 10396 3423 C4 H9 N7 O3 2232 1733 1 1 1834 2034 1481 1 1773 1320 1975 1 1379 1413 2315 1001 1688 1 1056 1365 1787 1696 2100 1 2139 1833 2039 1096 1239 2306 1522 1 1150 2432 1682 1467 1465 1045 1512 1880 2267 1970 1 1884 1 Lipoamide - 0.91015834 2980 1 4010 5028 1 1 1 3768 1 1 7340 1 1 1966 5003 1 1 1 1 1920 4501 2109 1 6754 1 2356 1 1626 1 1785 4503 1 1 1 1 3568 3223 3290 2359 1 1 1 1 1 1 C8 H6 N4 O S 2406 1664 1811 2295 2436 1609 1 2031 2183 1498 1903 2233 2050 1939 2239 2666 1 2855 1439 2523 2546 1924 1987 3530 1924 1 1 1 2294 2080 2153 1628 1692 1713 1692 2128 1540 1527 2387 2313 2792 3579 1 2492 1 C6 H10 N2 O6 17619 11428 20491 17992 14089 1 1 14170 1 15988 23874 1 1 9153 19986 6860 1 11897 1 1 17057 1 8135 21422 1 15542 1 10626 1 1 1 1 13683 1 18331 12821 1 1 1 1 1 1 1 16295 1 C4 H4 N2 O6 S - 0.81514525 34285 5171 5381 5636 1 3456 40086 1 7875 4938 1 1 1 4698 8878 2888 1 3521 8712 12127 1 1 22435 5379 3049 3649 2357 2620 1605 1726 4561 1 1 7876 3074 3385 33243 1 1803 4534 1 2885 1 6557 1617 C4 H4 N2 O6 S 3652 31951 28989 33063 37062 29204 5376 5101 51994 36815 61403 1 52277 28056 51250 18622 98214 17285 55534 2183 37190 15763 4159 50768 24876 22688 18294 18203 9655 11720 31415 83994 30159 57316 28238 23717 4917 17022 16203 36685 14797 20798 27840 41528 12613 2,5-Dimethoxycinnamic acid 2532 1503 1547 1 2306 1281 2376 2100 2302 1879 2097 1 1 1437 2297 3782 2759 1 2390 1 1662 1 1370 2085 2805 1 1 1 1 1 1878 3133 1 2518 1253 1322 1686 1 1 1972 1 1 1436 1698 1149 C7 H11 N5 O3 1933 2521 4846 3906 3903 3740 4326 2034 1991 1797 1803 1 2746 3272 2446 3580 3733 3714 1 3289 1 1834 1664 1454 1467 2233 2095 2571 2185 2230 2714 2373 2682 2308 1 4053 3782 3795 2987 3479 1752 2091 1764 1882 1 C6 H2 N2 O7 214708 218266 222656 225182 213037 214065 209177 192103 244754 221974 189915 242785 220113 214172 217615 197050 176144 192302 206311 186191 199435 195683 194766 199058 214981 216446 210388 179359 214727 212694 211402 209258 234681 208377 215102 211945 213972 229201 222912 187484 174855 207153 207568 199787 214528 C6 H11 Cl O4 S 3813 4326 3225 4783 3077 2738 3876 3297 2733 2834 1924 2697 2831 3493 3646 4516 2436 5254 2073 2616 3054 5269 4021 5105 3056 4976 3651 2830 4848 1544 3554 2328 3619 3529 1876 3785 5012 4001 3786 3598 2862 4699 3008 4306 2693 C12 H10 N2 S - 0.8953421 10325 7421 8780 1 1 8574 1084 9743 9326 7900 9152 8332 8756 7913 8485 8468 6651 9978 8348 4938 8770 8666 8158 12999 9376 9610 10400 10300 8875 10057 9447 7770 7974 1 8772 1 7388 6632 8666 1 8162 9225 10296 9921 7962 C12 H10 N2 S 8366 5076 5629 7406 8418 6144 6828 1 6347 4616 6290 5642 6783 6169 6988 6341 4588 6751 4312 6302 5895 6574 6797 9268 5653 6932 7139 7417 1 6333 7597 6122 5392 6676 5818 7262 4954 5586 6666 7821 1 7516 5456 1 5642 C8 H14 N4 O S 1685 1170 1142 1721 1801 1593 1341 2040 1217 1270 1751 1218 1176 1 1278 1193 1403 1388 1238 1 1159 1300 1274 1133 1456 1501 1781 1576 1730 1 1677 1897 1357 1739 1589 2217 1474 1489 1591 1731 1209 2124 1091 1158 1641 C4 H7 Cl2 N3 O S 2012 1 1 7090 1420 1607 1865 4794 3646 1 5020 1782 1 2444 5611 4032 2573 3469 3721 8069 4117 3003 6084 2138 1 1437 2491 3820 5220 2641 1 15745 4006 5669 1039 7489 4510 1528 3285 2988 12601 1564 1777 3427 6934 C9 H14 Cl N3 O 4070 4876 2650 6184 5309 4944 3648 2941 4500 3239 1 5326 1987 3925 2306 3112 5280 4413 4743 3241 1736 3255 4774 5993 3901 5136 3568 4816 4350 2164 2572 4100 1924 4680 4662 6052 3818 6606 2675 3839 2121 4370 6562 4938 2543 C6 H13 Cl O6 804994 642446 548034 489429 623003 837382 530576 593949 552534 844714 621267 749601 555953 712999 540304 556291 557159 678467 689341 665305 659066 852343 620647 739224 832688 758338 734036 724396 764012 769636 692910 741046 792264 911048 743181 675442 574684 625802 758981 570331 551353 1010034 720449 708555 612484 C10 H8 N4 O2 7371 7336 2555 1 4874 6396 3520 5186 7461 7877 5838 2993 1 5287 6992 4755 1 5696 1 4928 5645 7421 7535 1 6557 6611 3121 4510 5025 5490 4593 7079 10292 6009 5045 1 1 1 5387 3828 5447 4699 1 11935 8576 C10 H8 N4 O2 - 2.5351534 16601 1 5118 1 1 1 1 9484 12061 16394 9660 8637 7816 9469 1 7830 6788 10887 9885 1 10155 1 14044 9778 13635 3064 1 12992 10116 15901 7860 10246 9414 9863 12306 5727 8678 2113 8568 9148 11866 1 10677 3231 15087 Diphenylmethylphosphine oxide 30531 12594 1 7068 11204 10485 9959 26388 38826 28241 16117 1 21455 1 23627 1 22124 1 1 7592 27064 32581 40091 1 37551 11946 27206 40510 35569 28447 25635 1 18447 34878 36518 10483 1 8974 23751 29943 24656 15249 1 9557 28690 C8 H12 N2 O5 1 37202 22633 39559 34280 34466 27500 1 1 1 1 39910 1 33275 1 27090 41789 28854 36647 27754 1 1 1 44355 1 33197 1 1 1 1 1 33515 1 1 1 37192 26889 46234 1 1 1 37803 42846 32362 1 C9 H8 N6 O 5225 3094 2019 1 2620 2112 1568 2106 1992 1454 1188 2380 1230 1587 3038 1549 3471 1752 2687 2756 1589 1515 1701 1779 2369 2372 1856 2090 1510 2109 1713 2023 1646 2850 3553 2410 1313 1917 2138 1 1701 1809 1826 1774 1924 6-Methoxy-2-naphthylacetic acid 1437 2282 1805 2546 3589 3871 2734 1479 1904 2030 1701 2320 2073 2995 2794 1003 3286 1840 1918 1798 2013 1 2812 1 2173 1627 2199 3163 1921 2316 2329 2461 2156 2299 2552 1880 2594 1640 1 1 2163 3974 2179 2049 1587 C13 H25 Cl 11190 6645 4131 1 9825 12145 7945 8077 10478 14771 6694 10107 5010 8956 7347 8644 6084 11793 8267 6907 8744 15030 8422 9819 12300 10065 12464 9043 15536 10836 8040 9864 11191 11993 11457 7400 6865 6705 8661 6810 8904 15040 9319 8127 7288 C13 H3 N3 O 2447 1976 2290 2380 2272 1774 3148 2199 1953 2073 2360 1738 1908 2164 2392 2032 1956 2360 2254 1812 1634 1944 1748 2276 1748 3057 2221 2490 1 1401 1959 2384 2206 2073 1797 1 2271 2365 1633 1866 2246 2387 1765 2191 1555 C3 H7 Cl N2 O S3 2002 5107 3122 4133 1 3990 3539 2096 2302 2437 2190 4619 5038 5221 5754 5399 5564 5116 4606 5483 2107 2614 2363 2469 1 2107 1142 2356 1772 2262 4885 5315 2551 1922 2132 4428 3989 4276 4729 4876 1 1 1 2823 2794 C7 H3 Cl O4 S 4913 3112 5902 4731 4201 3131 3561 5126 3714 3980 5427 4234 4155 5751 4509 3118 3507 3199 2975 5032 5675 5792 4340 3364 4254 3671 5376 3880 5449 3997 3103 3750 3770 3292 4261 2892 4563 3310 4839 3028 5306 3577 5964 3464 5338 C11 H6 O5 9408 8206 21713 10692 11494 23449 1 7965 8087 17823 24329 6005 6238 24278 11121 7655 20083 9720 8482 18495 15388 8327 7329 9164 6361 28734 24871 19591 28187 14470 16752 10287 8784 8585 15516 15311 8087 8849 7516 7383 20794 24784 7823 10001 5045 C9 H12 Cl2 N2 1 1 1 29591 111159 1 1 75596 151617 47523 69938 1 1 77165 15766 1 10399 55301 28849 1 11820 6819 9017 1 1 1 10106 10728 60020 1 1 1 1 1 1 1 1 1 1 23127 49610 1 55726 1 1 C8 H14 N2 O S2 5642 1 1811 1 1 1 1 4684 1 7685 1 1 1 1635 1 1 2299 2366 1 1 5603 3435 5208 1 3340 2668 1063 1 3314 1933 1 1 1 1 1 2305 1742 1 1 1 3346 1 1084 1 3258 C8 H6 N6 O2 1 1617 1 4719 2201 1673 1 2301 3455 3257 3814 1 2189 1095 1 2781 2251 1 1680 3597 1351 1 1564 5037 1 1 2278 1693 1 1 1699 1 1 2076 1581 2205 1655 4277 1 3213 1 1 3187 5886 1599 C7 H10 Cl N3 O S 3349 3435 1 3467 1 1 3626 2741 3007 1 1 2432 2321 1 1 3237 1 3799 3477 1 1 3111 2758 3235 2216 1 1 1 1 1 1 3809 2790 2649 1 1 2942 3500 2683 3428 1 1 3128 3261 2115 C13 H5 N3 O 7485 1 1 1 1 1 3592 1 10020 1 1 7358 3614 1 11150 1 6236 1 1 3587 8383 8400 7030 1 6520 8304 1 5896 1 5755 1 1 1 1 1 1 2479 1 1 1 6304 1 1 9353 7503 Pantothenic Acid 1446 6559 1490 1207 7032 1475 6539 4156 7643 1834 3198 2447 4088 2159 1700 3019 1858 3281 5618 1603 6973 7110 2867 1817 5528 5587 5936 1853 5044 1293 2507 3886 6060 2560 1941 4560 3310 1845 4580 5747 3683 3086 4513 3400 19099 C3 H2 Cl2 O3 S2 22768 29607 22670 27519 22549 28046 28261 24440 22838 30265 23571 29205 23297 25063 25155 27556 24072 22960 23155 23020 29325 25020 23654 29007 24002 29914 24946 28960 30026 24194 29793 29671 29691 30512 26461 27636 22745 28079 24011 28073 29328 28311 24327 24854 29860 C4 H7 Cl3 N2 S 1 3414 3239 4368 4397 4380 3097 1 1 1386 1 4662 3482 3547 4118 2097 4972 5160 4859 3707 1 1 2369 2371 1 1 1 1 1 1 3484 3298 1 1 1 2756 5506 4212 2970 3026 1 1139 1 1 1 C6 H9 Cl N4 O S 1 11697 1 13205 10989 1 13132 10221 8192 1 1 8866 11331 1 9863 11453 1 16818 12491 1 1 1640 1331 13302 7779 1 1 1 1 1 1 1883 9440 12265 1 1 16050 2000 8730 1 1 1 16058 11755 8667 C6 Cl2 O S2 23119 22311 21473 26019 22152 21799 21974 23070 23251 23744 22227 23210 27450 23726 16626 21617 22476 22381 22364 23309 23238 24265 23454 22882 22646 23445 24667 22111 23491 23075 23137 26594 23255 23873 23924 21403 22257 22451 26813 21978 22730 24131 23304 23144 22610 C11 H10 O S2 1 1 2117 2502 3766 1 2421 3678 2200 4182 1 3408 1 1 3511 4402 1 1 3459 3059 3945 5798 3559 3897 4829 4392 1 4678 1 4716 2902 1 2225 1 4096 2436 1 3089 3138 2888 4460 3702 1 4413 5919 C9 H14 N6 O 1557 1629 1616 1723 1596 1531 1631 1651 1778 2225 1425 1743 1 1608 1 1599 1518 1509 1685 1739 1634 1505 1562 1 1601 1577 1777 1646 1290 1661 1579 1447 1545 1564 1766 1464 1405 2066 1858 1861 1717 1955 1659 1739 1594 C11 H9 Cl O S 3124 3739 1 1339 1092 2729 1865 2943 2453 1 3477 4393 1396 1 3596 1947 3057 1917 2061 1 3518 1 4885 2164 4880 3314 3027 1 2035 2909 1765 2009 3817 3165 1 1977 1660 1 1607 2434 4650 2102 1 3834 13561 C8 H6 N2 O4 S 1 1 3443 2256 1 1 2712 1 1 2710 1 3008 1 1 1 3491 3937 2334 3984 1 2541 2489 1 2692 3554 2426 1981 3283 2999 2374 3438 1 2353 4349 2604 2457 2019 1 5037 2822 1 1 1 2398 1 Glucoheptonic acid 28796 5000 2097 1 2570 1 1 6618 27337 6643 5187 4329 5281 4097 4236 3674 3762 4496 4643 6395 5040 5746 5143 1 37173 5133 4214 8293 3499 1 2359 4702 1 1 4207 4034 4479 4629 6050 1 4998 5123 4428 4338 12926 C9 H8 O S3 32005 32180 32186 30540 29634 29501 30439 32160 31382 33848 30946 32707 31668 33609 32626 31413 31038 31077 29761 31254 31741 38138 32715 31906 29867 32123 34564 30353 31775 33866 30759 32235 33460 31323 35296 29788 27897 31577 30331 28120 32697 33107 33309 32605 31506 C3 H9 Cl N6 S2 1 114831 41997 28855 26444 51229 73855 1192 13748 1 1181 3219 84997 3212 1925 17502 4291 1 102670 3574 2034 1680 2105 19238 1525 1 7691 1 1330 1 127112 126617 63605 68254 62031 92662 54159 2436 46440 72155 2285 2374 18061 1 1513 4,8-dimethyl-dodecanoic acid 18233 17034 14808 15783 15171 16930 16547 19387 17747 18409 18081 18052 17341 17649 17708 18389 16648 18040 17742 17354 19427 19844 18909 17797 18056 18148 17594 19161 18826 18492 17723 17178 18135 19151 17407 17588 16738 16493 17324 18037 19187 19286 19918 18785 18905 C13 H11 N O S 2264 2101 2408 1 2413 2043 2622 2163 2599 1619 2457 2224 2307 1 2432 2635 2367 2492 2876 2555 2513 2489 2443 1 1782 2266 2363 2394 2465 2079 2524 2592 2708 2703 2281 2231 1861 2392 1832 2779 1 2928 3004 1972 2342 C9 H Cl3 O 32911 30734 49813 28408 28895 30804 30246 32094 50476 33403 32036 30765 52083 32668 32958 30317 29347 1 47986 50255 54383 32427 31309 30285 52572 32864 32023 53836 52201 31437 30051 51109 32177 33622 33542 29673 31044 30092 53260 31457 1 33064 1 31759 50483 C4 H6 O7 S2 1630 1175 1224 2272 1069 1 1 1 1726 1345 1 1 1285 1 1261 1 1 1 1 1 1 1092 1 1 1 1 1144 1 1165 1 1 1 1090 1088 1 1 1 1 1 1 1239 1 1203 1 1 BENZANTHRONE - 3.462548 1105 1437 1 1 1276 1812 1 1 2051 1131 1 1415 1 1785 1 1 1213 1 1139 1 1542 1 1001 1609 1 1 1 1 1195 1457 1500 1637 1258 1729 1169 1198 1 1514 1 1033 1 1 1969 1365 2591 BENZANTHRONE - 3.7885036 27795 18317 7931 11191 9165 10155 10056 17545 13667 14495 10517 12623 8631 10123 18761 11553 20036 13230 17921 13987 15360 19151 16146 15855 18264 14205 13408 14783 14329 16226 12364 13676 11188 18799 21533 11324 10646 12474 13750 16298 14914 16985 12736 17915 15144 BENZANTHRONE - 3.2888675 6962 5487 2500 4077 5676 8236 5074 4850 4262 5607 4863 4990 4816 6635 5505 3165 8076 4155 4475 5265 7457 7600 6628 7356 7420 4508 7183 7747 4441 7041 4779 6510 5882 6416 5604 4996 4100 3725 3644 4313 5350 7575 4689 7972 6729 BENZANTHRONE - 3.5734656 4468 2531 1600 2143 2383 2420 3462 3022 3633 4063 2112 3939 2964 2300 3738 3574 3136 2264 2891 2174 4037 3014 3229 4534 3028 3466 4449 2941 2426 4182 2458 3480 3548 2454 3703 2840 2686 2725 2619 3002 3381 2830 3962 2718 3212 BENZANTHRONE - 2.6784797 19328 16407 8366 14168 12824 15189 11878 16474 21824 17333 5671 22361 10057 15100 9857 11859 20920 17184 16304 14451 14218 17775 24821 29914 21709 19900 14709 22110 20190 13187 12348 16645 8491 16869 19149 18932 13017 20784 9499 12899 11706 22999 23085 22143 19219 C7 H Cl O3 S2 21034 20202 1 18953 18623 19309 20110 20757 1 20915 20734 19000 1 20704 20911 18830 19063 1 1 1 1 21233 20389 19890 1 20793 20374 1 1 19090 20255 1 20709 22172 20703 19195 19389 18978 1 19347 18442 20383 19862 1 1 3-(a-Naphthoxy)lactic acid 2886 2075 1 1 3012 2139 1235 1 4390 4681 6445 1 1828 1434 1 1 1150 1 1 1 1857 1 4243 2148 1 1 2592 1 1211 1 2835 1 1 1833 2185 1892 1745 1 1 2565 3508 1301 2276 2879 2521 C15 H17 Cl 1 1049 1 1 1 1 1 1 1 1 1523 1171 1 1 1420 1 1755 1 1 1 1519 1673 1622 1299 1700 1176 1568 1 1 1410 1773 1 1365 1345 1279 1 1 1 1 1 1 1 1000 1056 1536 C14 H7 N3 O 7485 1 32501 7495 16735 1 3527 1 8668 30413 11166 22565 5059 27139 4957 16437 25999 30179 6783 6640 31584 10192 10345 26005 8340 9642 21436 23672 5768 7936 4694 3917 2225 2577 2447 4130 5454 3957 2174 4889 18426 8348 6840 13426 2807 C5 H5 Cl3 O2 S 3761 3900 3944 3853 3611 3808 3570 4185 4223 3962 3988 4543 4099 1 2327 3447 3963 3915 3678 3454 4375 1 2410 4115 3815 3944 3981 1 4159 4045 4277 4069 4512 4596 4287 3742 3941 3687 3811 3787 3878 4190 4377 4182 3991 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylic acid - 1.3130308 2943 3985 4560 6637 4064 2865 5344 3596 2998 3328 5018 4314 3813 2947 2519 6080 2931 4443 6481 2845 2577 2626 3881 6182 3928 5676 3894 1896 2725 2001 3026 4981 3657 3172 2313 2343 3839 3451 2732 4673 1 2008 6108 2925 5265 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylic acid - 0.9427811 29820 1 1 1 12703 1 1 47880 29902 32057 55214 11723 1 23812 1 13761 91408 1 16990 1 39082 31493 47161 40057 28269 38705 32823 26285 25881 31508 1 1 50127 9035 1 1 1 1 1 17677 36799 26877 19097 41290 1 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylic acid 1 20366 18133 27749 12035 7382 65222 1 1 1 1 13052 18875 7748 47852 10792 1 44338 9552 25317 1 1 1 1 1 1 1 1 1 1 17570 12849 1 1 9176 13037 18377 16435 6814 1 1 1 1 1 2359 C15 H10 N2 O 2061 3782 2648 1 1 2951 4665 1521 1 1 1 1 2922 2347 2745 1 1589 1650 1 1 3793 1894 1 1 5625 1 4367 1911 1099 1 2674 1 3590 1 3719 3854 2353 3333 5713 2214 1 1 1 2475 1 C9 H9 N5 O3 7495 6447 4328 6228 1 1944 3478 1 8633 1 1 7631 3992 5460 11677 5088 1 1 4809 8596 1 1 1 1 10470 1 1 1 1 1 4287 4479 3611 3442 2357 3113 5763 3785 2237 4136 1 1 6047 1 37832 Methoxsalen Metabolite 1 1 13267 15921 9548 1 9045 18406 1 1 1 9630 1 13298 18100 17164 1 11703 12150 10749 18510 9988 12250 13412 17003 17535 11226 9346 7616 9724 11275 1 12233 11425 7166 8432 16978 10878 5681 1 8497 9015 1 15098 166162 C11 H15 N3 O3 4294 4802 4467 4538 4780 4137 3904 4772 4972 4745 4615 5015 5064 4779 4162 4013 4554 4412 4128 4517 4557 4795 4413 5040 5235 4412 4418 4703 4269 4614 4190 4568 5002 5195 4506 4434 4161 4615 4387 4458 4448 4102 5166 5199 5178 C6 H17 N5 O S2 2926 3918 3749 3117 2917 3797 3167 3577 4312 4950 4962 3128 6255 4097 4688 5975 3002 3440 4446 4683 4804 4010 6160 5298 3713 4454 3319 4309 3734 3978 4479 3919 3332 3640 3173 4970 3725 3002 3865 5306 5350 4393 4722 4013 4612 C8 H Cl N2 O3 S 48361 39159 42394 24330 30637 45640 43183 41730 45525 19697 33297 39429 45631 33744 23104 38774 28417 44331 43235 39483 46226 39453 44135 30587 31008 40724 23321 25894 45989 40099 41472 46759 46146 17502 23356 1 39193 41036 26468 44409 41339 17974 32708 45090 17999 C12 H5 Cl N4 2266 1219 1 1842 2397 2984 2395 1 1889 2506 1099 2718 2330 1 1 1076 3634 1807 1016 1 1 2384 2215 1 1888 2460 1669 2184 1762 2818 1 2128 1 1076 1710 2623 2227 3123 1 2464 2173 2192 1 1 1957 C12 H5 Cl N4 - 2.6845021 4969 5209 4761 3572 6246 6517 5394 4329 5379 4747 1239 6260 4852 5869 4289 5494 7345 5570 1810 5584 3368 2748 4132 4761 3049 4898 4163 5497 4141 4627 4580 5103 3652 4624 5762 3635 5974 7222 5573 5997 3013 4475 4628 4665 4217 C12 H16 O3 S 1 7315 1 1 1 6510 2692 3311 5010 1 1524 1 1 9422 1 6128 1345 1 3260 1977 2435 2533 1 3255 2469 3794 2414 1442 3100 1 4312 3807 3589 2975 3028 1 1 2389 5835 8040 1 3168 1 1776 4529 C5 H12 Cl N5 O2 S 1974 1 1160 1 1 1 1420 1702 1917 2028 1961 1 1904 1216 1714 1 1 1 1621 1 1962 1 1 2337 1524 1826 1 1370 1 1 1 2376 1386 1542 1409 1 1476 1 1 1277 1 1 1 1 1 C5 H11 N3 O8 - 1.52495 2873 1 1 1987 1 1 2450 1 1 3874 4301 3168 1 1520 2097 1 2638 3390 1 3130 1 3030 2386 5524 1 1 1 1 1798 1 1886 1 1 1 1596 1732 1 1021 2418 1 2864 3964 1 4072 2694 C5 H11 N3 O8 1236 1 1 1077 1030 1 1 1714 1427 1596 1561 1139 1056 1005 1354 1 1390 1413 1 1 1 1718 1245 2619 1858 1460 2181 2235 1 1870 1 1 1 1 1010 1 1 1 1 1 1 1 1 1 4245 C12 H7 Cl N4 13383 8172 8668 6229 6575 6377 8895 10632 12543 13148 13954 2335 12549 7995 10870 5434 13538 7671 12147 5823 11901 4590 4551 14871 8684 10758 9000 7882 4745 5050 9424 17123 8839 11723 9523 7747 8987 6259 3417 9021 3307 6572 6479 11108 3132 C9 H19 Cl O3 S 1950 1665 1 1875 1701 2379 2183 1 1 1 1 1 2414 1 1 1854 1 1 2285 1 1 1 1 2262 1093 1105 1 1 1 1135 1722 2236 2278 3164 2857 1904 1869 1760 1858 2211 1 1 2126 1173 1154 C11 H9 N5 O2 5813 4691 1 1 1 4225 2769 2875 4815 5009 5350 4496 5035 4530 7766 4328 5273 1 1 3293 6868 6570 7022 1 7525 4227 5493 4237 1 6332 6263 1 3910 4835 4969 1 3801 3201 2138 5095 6849 7390 3985 5928 7327 Biotin amide 4404 1800 1 2554 2927 3578 2654 3864 4129 2907 5566 3634 2225 3064 1 3676 2570 3998 4297 1 3209 4026 2911 6849 2856 3254 4213 4061 4015 2671 3185 4853 3438 5418 3798 4473 2029 2239 3633 2714 3179 9051 3637 4584 4651 C8 H4 O5 S2 3419 3327 2952 3208 3191 2754 3312 1 4767 1 4979 5132 4016 4075 3882 2718 2912 3063 2743 2743 3188 2898 5603 3992 2456 2920 2871 2327 3551 3463 3581 3917 3967 2778 3174 3245 1941 2526 2075 2939 3585 3829 3662 3711 3526 C13 H12 N2 O S 12574 11822 10960 11436 8869 11130 16325 15340 4713 13196 18066 15670 10942 9062 13875 10169 12515 10145 15497 12312 11824 15915 18028 18141 14585 19111 13001 13715 18560 8430 16584 16994 14863 13121 12691 10981 7697 14418 10174 15797 11960 19470 10468 14914 16523 C7 H12 Cl N7 O 2604 1 1 1725 1 1 1 2977 1234 1667 2946 2644 1 1669 4098 2052 1 1 1 1 1 1 4365 1 1 1421 1 1 1 1 1 1 1 1 1 1 1 1737 1 1 3791 1 1848 1 4032 Phosphatidyl glycerol 7300 3435 5905 7966 1 4727 1 5396 4445 4942 1 5987 1 5367 1 2523 8304 6310 1 1 1 4759 1 1818 5506 1 4954 4848 4468 10841 3397 1 7416 1 6607 1 1 1 3795 11090 1 3527 8507 1 2555 5,6-Dihydrouridine 1738 1 1650 2046 1702 1891 1521 2547 2490 6168 2744 2995 3019 2115 2622 3255 2135 1190 2149 1832 2203 2140 2680 2338 1882 2463 2263 1709 1641 1720 2153 1404 1932 2273 3119 2316 1686 1 1953 2507 2565 1738 2509 1734 1 Asp Asp 5833 1478 1 3513 1 1267 3630 2721 3795 5385 3736 3941 3595 4710 1 2211 4492 1 2174 4002 6052 4105 11174 7200 14710 4739 14355 2684 1056 2094 3012 2872 2089 5431 1757 4216 1 1398 1676 3925 10209 3295 1 5418 4661 Asp Asp - 0.9946096 3578 3386 2857 1491 1 1 1 11834 1 4380 16268 1 1963 1 14025 1 1 16851 3724 1 3002 1 1 1 1 1 1 1 2888 1 1924 1883 1 1 1 1 10292 3270 1 1262 1 1 1328 1 3375 C14 H7 N3 O2 5634 3550 5251 1 1 1 3126 12206 5952 1 13342 5334 6563 7506 14965 1 11476 7732 5447 5394 10014 6129 1 4972 5571 7530 5126 1 2887 5656 4694 1 1 2537 2256 2696 5405 1 1274 3943 7396 1 1 9755 5936 C16 H11 N S 12016 1 1 1 2462 1 1 8066 31230 17071 25100 20390 1 20602 40762 3125 13715 31081 1 6914 34170 23297 22059 41020 19272 37130 25107 49662 43004 42562 1 1580 1 1 1 1 1 1 1 1 22275 32551 3797 14492 33987 C9 H2 N2 O5 S 30791 29572 31219 29470 30183 32058 29440 29558 31088 27381 30542 30552 29757 28745 26934 30816 27542 34512 28739 32307 29839 27034 27357 30688 32356 29834 28867 30812 28395 28966 31847 31622 29003 28294 26409 31425 23445 32508 33701 31461 29767 28752 27960 27977 29252 C19 H6 O 14876 9648 2357 1 1 3532 4218 1 1967 1 6291 1 1 16507 1 1 1 1 5683 1 2521 9878 4257 21992 1 1183 14397 1 1 1 12540 4991 2281 11361 1 12650 3625 1 2112 5897 7529 2459 2737 1 1540 2H-1-Benzopyran-6-acetic acid, 7-hydroxy-8-methoxy-2-oxo- 17491 15235 16209 32272 20843 3482 9049 43602 18584 1 46932 21113 17124 32740 51799 17968 35311 28884 17719 21196 36768 22431 35444 21537 22479 31145 19421 20071 11926 22941 16302 12167 6617 7241 6768 10587 16495 13101 4383 13367 30613 16111 31696 35384 24800 C6 H10 N4 O7 1515 1629 1392 1517 1143 1 1090 1611 2459 1 2002 1758 1458 1577 1128 1236 1 1738 1715 2104 1 2072 1 3251 1169 1553 1913 1283 1531 1253 1981 1787 1293 1332 1517 1898 1269 1627 1493 1353 1505 1 1889 1081 1 C10 H14 N6 O2 2133 2537 2131 2163 2068 2183 2145 1913 1 2012 2020 2553 2011 2291 2419 2214 2368 2285 2152 2273 1900 2313 2138 2001 1872 1637 1767 1665 1830 2069 2420 2400 2359 1835 1 2034 1916 2130 2096 1791 2187 1991 2154 2139 2078 C11 H18 N6 O 1270 1402 1052 1208 1297 1 1 1272 1345 1429 1457 1359 1297 1457 1073 1107 1 1233 1 1210 1355 1407 1005 1354 1417 1522 1413 1390 1204 1120 1363 1482 1628 1451 1 1137 1008 1 1 1 1422 1459 1324 1167 1265 C6 H11 Cl3 O2 S 1 2128 1576 2289 2129 1 1 2057 1488 1 2029 1878 1029 2057 2817 2019 1940 1 1677 2166 2274 1798 2900 1200 1793 1673 1725 1473 1180 2115 1926 1 1 1 1 1 1 1476 1 1 2708 1756 3290 1813 3110 C17 H16 S 3462 3142 2774 3594 2863 3131 2912 3461 3571 3797 3485 3077 2919 3247 3381 3407 2816 3290 2919 3218 3828 3446 3571 3269 4129 3725 3608 3698 3316 3581 3056 3087 3214 3958 4052 2890 3644 3194 3246 2926 3459 3396 3395 3597 3731 C5 H9 Cl3 O5 1 1691 1 1582 1495 1 1 2113 2182 1576 1681 1554 1503 2196 2098 1 1 1834 1 1569 1468 1472 1941 1484 1665 1520 1900 1344 1201 1042 1 1092 1 1 1 1 1132 1280 1023 1 2093 1 2399 1529 2150 C10 H10 N2 O4 S 1123 1167 1 1125 2053 2815 1686 1 1 1 1 1345 1303 1235 1105 1 1817 1223 1 1135 1 1071 1 1115 1 1 1 1511 1 1 1110 1513 1 1298 1 1552 1 1083 1 1 1 1349 1 1357 1 C18 H6 O2 7457 5269 3438 4783 3393 4162 3923 1 3089 2949 1982 3533 2683 2938 5228 3427 7644 4440 5037 4167 2558 2910 2773 2990 3467 3263 3302 3572 3385 3640 3259 3140 2545 5439 5505 4100 3740 4107 4760 5678 2832 3148 2548 3874 2464 C14 H22 O4 1747 1033 1139 1384 1754 1894 1717 1760 2527 2635 2754 2341 1328 1718 1851 1 1522 1897 1 1 2081 1513 1635 2563 1896 1672 1873 1 2270 2611 1028 1619 1698 1718 1745 1 1526 1917 1717 1427 1732 1940 1647 1920 2374 C8 H10 Cl2 O3 S 5841 6057 7358 6978 5941 7256 6696 4723 6495 5606 4464 1491 6849 6076 5846 5823 4614 4967 5340 4904 4668 4513 4868 4843 5807 5747 5683 4150 5774 5416 6135 5471 6462 6019 5863 6246 6675 6952 7032 5198 3938 5370 5058 4207 4392 2-propyl-tridecanoic acid 131530 137271 130582 127686 130744 127970 128931 136095 132836 135182 138420 139754 124704 128720 125186 141176 131275 130821 133560 130124 136131 136534 131974 133155 136854 136065 130270 135190 129845 128991 131253 141694 136075 134142 126422 130016 133760 131427 135185 129186 144094 128907 135517 147437 138467 C12 H16 Cl N O S 9568 15290 9210 11281 3948 14868 13131 10876 12562 10411 1 8721 12293 13309 9959 12729 13035 10208 12518 12228 9835 15399 1 8018 20909 4865 4975 14687 16907 11849 13683 22867 18287 17390 16801 11936 12063 13166 14730 8998 12089 5968 11801 11494 12336 6,7-DICHLORO-3-HYDROXY-2-QUINOXALINECARBOXYLIC ACID 2430 2184 1298 1 1 1 1961 2417 2518 1761 1071 1 1 1 1 1808 1 1 1 1 1642 1 1 2560 1388 1 1 1 1 1 1 1 1 3801 1596 1 1460 1 1 1 1 1 1 1 1 C12 H10 Cl N5 3811 3709 4558 2743 3290 2803 3888 1 1 3705 1 5358 3296 3717 1 2346 3453 1 4041 6014 1 2752 2744 3641 3460 7286 2702 2547 2084 1 2110 1 5281 3843 4414 1321 3531 3657 1 4139 1 5313 2890 1632 1 C12 H17 Cl S2 7934 3886 1 1 1 4135 1 8065 8528 8642 5848 2811 9013 1 8253 1 12491 3569 1 1 8812 3328 4087 9230 2921 7166 4605 2494 3362 1404 8198 11310 8056 8080 7005 1 6300 1 1 6010 1573 1630 1 7734 2315 C14 H15 N O2 S 6855 4557 3052 2001 1054 3595 2560 4477 2785 2594 3786 1542 2459 3494 2609 1 5138 1494 2704 2134 4926 6044 4996 2293 3746 3661 5846 4714 3084 5374 3802 3710 1822 6650 2755 1216 3048 1549 1884 3454 5668 2409 3111 4357 7698 C8 H8 Cl2 N4 S 5268 4631 4633 5157 4083 4209 4590 6037 4878 5524 5127 4688 4629 4635 3948 4750 4240 4655 3908 4856 4990 4954 5599 6849 4731 5032 5841 5303 4390 5292 5311 3974 4774 4760 4418 4851 3853 3630 4104 3689 5144 9044 6084 5401 4856 Asp Glu 5426 4457 5329 2668 2816 4849 6303 4041 1 5592 2504 3145 1 3343 5716 4454 4089 1 7618 3837 1 2709 3773 5818 4941 4634 4809 2988 3263 2645 3541 3848 7154 7878 2230 2417 5919 3147 6098 6149 3913 1 1649 4974 1 C6 H5 Cl N4 S3 1054 1 1 1007 1119 1118 1 1 1 1018 1130 1 1231 1211 1334 1385 1079 1268 1181 1265 1 1 1100 1 1143 1247 1417 1224 1146 1241 1 1 1 1020 1395 1 1134 1089 1152 1261 1244 1239 1187 1252 1407 C19 H Cl 1477 1261 1 1 1 1 1 1292 1407 1 1333 1 1 1595 1 1 1127 1 1 1179 1308 1 1 1 1 1141 1 1268 1417 1278 1 1294 1096 1 1 1055 1 1 1 1 1395 1292 1205 1 1252 C12 H5 Cl O5 3633 2914 2996 2812 1070 2684 2837 2782 3470 2962 3568 3209 3425 2578 3468 3040 2566 3009 2727 3189 3569 3165 3014 4484 3310 3930 3796 3357 3109 3274 3350 2809 2502 2827 3212 3431 2788 2468 2544 2745 2805 1 3603 3655 3241 C3 H14 Cl2 N8 S 1 3112 1 1 1 1 1 1 3152 2838 1 1 1 1 1 1 3252 1 1 1099 3622 2773 2109 1 1957 2099 1 1 2468 1863 1 1 1 1 1 2042 1 1 1 1 2800 1 1 2226 3132 C6 H12 N6 O4 S 1 12290 9752 20712 15011 7503 9122 29459 1 1 1 16605 10823 1 1 4627 1 24492 1 13525 28297 1 1 7551 1 1 4306 1 1 1 10340 1 6746 8412 6657 9422 10127 7213 5671 1 21474 1 18767 1266 6634 C12 H28 N2 S2 8499 6818 5954 6633 6784 6448 6738 9261 8020 8311 8127 6917 7408 7366 7179 6972 7347 6707 6893 7136 7619 7583 7328 7911 7679 7953 8132 8303 8374 8306 7576 7223 7544 8177 7854 7037 6842 7247 6977 6607 7950 7497 7443 7910 7651 C10 H11 N5 O4 1 7656 6298 7905 5396 3201 5205 10429 6539 1 8842 4848 4857 7086 10257 6385 8521 5966 7582 4992 8020 5298 8225 5896 1 7011 6523 5055 3776 6117 6003 3926 3880 4537 3017 4619 5847 3965 2407 6218 6123 1 7136 7550 11499 C13 H14 O6 25249 31313 28580 31918 21107 13280 20443 1 23815 19856 26728 15489 19437 26102 37121 22125 30434 18628 68738 17606 27276 17743 29990 14353 31134 22670 22677 19059 12374 22229 27432 15375 15690 16778 1 18154 21177 1 10390 25120 23749 12461 27546 25592 44439 5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl-Pentanoic acid (Gemfibrozil M4) 18301 24997 25575 24223 24857 25175 24735 20083 18670 19380 19529 25421 24233 25497 25643 1710 24823 22634 25308 24802 19835 17987 19314 19423 19642 20174 20603 18616 18630 18650 27059 26039 25620 19365 19495 27107 25086 24725 23092 24765 19197 19392 20182 20572 19130 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 2965 2992 3719 2941 2080 2415 3255 3296 2388 3292 4646 2507 3642 3441 3890 2729 2672 2641 3319 2878 3228 2705 4424 3257 2295 2970 3521 3236 3297 4330 4398 3364 2477 2781 5449 2809 2697 2419 2624 2580 3558 3024 3099 2887 4125 C14 H12 N4 S 1 1636 2879 1615 1781 3272 2883 1 1 1241 1 1 2669 1624 1 1903 1454 1 3167 1604 1 1 1 1 1313 1 1 1 1 1 1972 2428 4509 7563 5618 2496 1795 2925 4231 2466 1 1 1349 1 1 C9 H19 Cl N2 O S2 5567 10129 4041 4267 4593 4766 8103 4645 7563 4417 7446 6813 6240 9507 6057 8859 6541 4601 4526 4638 2606 6603 7294 7972 9649 5955 11994 5233 3876 5944 5341 4297 8671 7567 6202 8153 4069 5000 6608 3686 6775 5250 7279 5452 6623 C11 H25 N7 O 5679 3681 3447 3553 3600 3518 3684 5552 5523 5277 5171 3573 3908 3480 3984 3740 3707 3579 3502 3478 5490 5880 5216 4808 5207 4968 4970 6136 4593 5622 3911 4579 3861 4568 5712 3977 3769 3864 3366 3967 5159 5017 5091 5427 5504 C9 H17 Cl O S3 3096 2465 2365 2595 2780 2074 2595 2779 2425 2374 2975 2442 2150 2535 2473 2727 2169 2893 2468 2531 3028 2734 3031 3450 3020 2955 3293 3003 2134 3070 3017 2348 2201 2579 2283 1997 1974 1 2398 2380 2658 3015 3641 2814 2865 C17 H3 Cl S 161087 154644 136360 135571 127838 136332 140780 152800 149734 170354 153719 156273 144782 166307 170027 146741 150773 141940 137086 146987 160397 192954 173080 145319 147256 164817 174976 157674 164405 177149 142413 150365 154718 143351 175759 131987 126893 137750 134383 129393 164000 165689 173842 169094 160548 EPIAFZELECHIN (2R,3R)(-) 3193 2864 1 2703 2499 2967 2555 2536 3506 2903 1 3370 2139 2570 2250 2037 3511 2871 3369 2794 1956 1 3351 4215 3934 3173 2937 3139 2729 1 2479 2347 1 3319 3127 3150 1 3694 2186 2674 2228 3350 2366 3623 2679 C9 H14 Cl N5 O3 1418 1 1 1090 1 1 1 1403 1 1061 1636 1710 1 1 1401 1 1 1 1 1 1392 1 2071 1113 1125 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1799 1 1 1 1 C14 H17 N3 O S 3177 2069 2303 1891 3694 2541 2963 2640 2425 2433 2663 1862 2516 2226 2096 3174 1436 2929 2597 2287 3402 4483 2009 5028 2295 2506 3532 3333 2727 3177 3171 1889 2306 1753 1826 2954 2153 1877 2185 1945 2126 3546 2629 2364 3458 C5 H6 Cl2 N2 O S3 1306 1289 1679 1262 1178 1422 1213 1660 1352 1398 1358 1619 1565 1452 1830 1399 1346 1232 1428 1322 1391 1729 1477 1398 1277 1497 1241 1242 1584 1685 1419 1431 1844 1429 1730 1070 1478 1257 1300 1154 1412 1536 1329 1592 1272 C18 H12 O S 1 16277 9678 5993 1 1 1 14748 19113 1 1 1 1 13998 1 1 13794 1 13162 14227 16539 19182 1 1 1 14278 8710 1 9566 20750 1 1 1 1 1 1 1 12410 1 1 1 10984 1 13790 14147 C10 H8 N6 O4 22863 13430 5675 9986 12368 18938 18665 1 1 12344 1 25727 19723 4612 19540 25057 3452 13256 15108 7587 5352 5459 15628 14474 30437 1 10665 1 29620 22344 24219 14905 27875 24272 21204 14133 6243 5696 20710 30828 45600 20494 14791 1 24337 C9 H16 Cl N5 O S 4234 1 5905 2933 1 4628 6335 2699 3942 8766 4207 1 6532 3536 4177 1 7417 6169 9169 2697 8103 2496 1 3494 1 3231 1 2708 1 2475 5387 6554 6176 6062 5874 4426 1746 5220 4907 1 3495 2228 1 3262 1 C15 H15 Cl O3 1 4240 1 10809 1 1 1 12890 1 1 1 1 1 1 13822 9952 1 1 1 1 1 10585 11986 1 12625 10611 9663 11209 10029 13094 25003 1 22167 1 1 1 1 1 1 1 12237 9714 1 3789 6746 C7 H14 N6 O4 S 17639 15264 11904 8497 16926 17673 23428 17214 12432 13795 27558 18909 23520 13573 14959 7956 10809 10470 17124 8744 15363 10809 8790 15262 1 13993 13012 10988 1 1 1 24540 1 23766 21083 19927 20818 16980 19655 23057 1 9898 7680 8430 1 C9 H15 Cl N4 O4 1085 1 1601 1 2093 1149 1 1 1873 1 1 1479 1 1 1 1 1 2284 1 1 1 1220 1517 1148 1 1 1 5662 3480 1169 1581 1 2174 2816 1 1 1 1 1426 1 1 7338 1 1811 1 7-hydroxy-10E,16-heptadecadien-8-ynoic acid 9464 7376 6856 6867 6683 1342 7210 9953 7239 8187 9854 8442 2202 7870 8694 1376 1590 6948 1769 8280 6419 5734 8565 8723 8963 10228 9900 8987 10605 10057 8816 8640 1771 9169 7109 6854 5614 7746 5421 5022 9316 8608 7728 6008 8079 C13 H30 N2 S2 1 1111 1 1 1 1 1 1380 1435 1210 1046 1228 1412 1135 1249 1237 1138 1410 1128 1338 1 1191 1074 1108 1006 1 1313 1310 1180 1258 1237 1186 1287 1324 1 1275 1303 1097 1 1131 1120 1 1122 1 1336 C7 H13 N5 O5 S 11156 30208 1 51131 23908 6576 14969 27944 14664 11019 26872 15322 14076 20488 32640 24857 27670 22990 19221 25476 25803 13525 28799 12664 16600 14258 16718 15467 9550 19887 21691 9849 9396 9323 7268 12661 25717 21579 7185 17521 31471 10627 45150 23204 28984 C7 H Cl S5 58656 97327 91050 91747 89716 63625 93610 1 1 101053 1 95906 90087 99129 99173 65701 65819 92163 94591 94769 1 101370 89575 65060 90863 1 1 94933 69241 99618 95648 1 1 1 106644 62358 93699 92731 67506 1 1 99065 97512 1 88309 3-(Imidazol-4-yl)-2-oxopropyl phosphate 1730 4295 1049 2089 1 2784 1 1144 3545 4242 1767 3753 1815 6544 5226 4463 6278 3454 5234 4417 4430 6424 1961 5969 5697 6869 4400 3603 4723 1959 1601 5263 4472 4487 1606 3035 4493 2400 2876 3780 4672 5407 7521 2083 15136 C6 H12 N6 O5 S 27161 140155 120546 241657 99421 17005 1 119061 54420 40787 112625 59048 56540 89239 146494 114265 110654 77431 81722 120182 108128 57769 124124 49807 72501 78424 69691 64020 42973 90667 92529 34588 1 25887 24136 51064 106882 95012 22992 71427 144274 37893 207675 97000 130453 C14 H30 N6 1717 1966 2292 1577 2050 2302 2262 2185 1741 2199 1581 2107 2170 1884 2410 2597 2260 2667 1895 1979 2031 2434 1874 2229 2511 1991 2105 2541 2182 2025 2039 2192 2047 1634 2095 2436 2038 2067 2102 2127 2297 2551 1926 2494 2254 C19 H13 N3 7474 7321 6583 3366 6437 5372 6684 4470 5261 7319 2558 3712 2573 7364 6577 6988 1 8440 5548 1 9991 5231 7879 5064 4374 4518 4344 9195 5625 7494 6933 2690 1 7267 2961 6185 2252 7619 4064 7536 1 7608 4699 4191 1 C3 H2 Cl2 O3 S4 6632 6490 5946 6341 5884 5870 6405 6048 6198 6818 6580 6050 6308 6696 6779 6476 6406 5941 6625 6095 6634 6735 6266 6177 6677 7213 6505 6064 6562 6404 6502 6420 6786 6288 7126 6167 5788 6268 6265 5890 6385 6907 7109 10499 6333 C5 H3 Cl N2 O8 S 3951 4405 4332 3680 3941 4187 4102 4167 4359 4691 4312 4572 4482 4951 5251 4083 3884 3708 3351 3926 3676 4587 4168 4145 3372 4153 4808 4176 3797 4558 4144 3610 4583 4405 4624 3538 3593 3655 4177 3443 3548 4471 4154 4642 4238 C3 H3 Cl3 O7 S 117013 111390 113050 108560 107675 111518 111263 117204 98012 116323 113907 112388 107772 115378 118166 110730 110206 109787 110450 111573 114756 118717 112616 113105 115351 117732 117906 115545 102991 118614 113685 114295 117844 119825 116347 107072 112539 114286 113431 110263 111870 117220 112184 114334 48858 C18 H5 Cl S 5385 3521 5197 4842 5603 5228 3624 3387 3706 3975 3493 5412 3942 6057 4360 3315 4035 3353 5504 3205 3448 6265 4403 3462 3471 4053 5285 3455 6325 4348 3436 3570 4894 4749 3346 4426 5378 3526 2996 3333 4082 4033 5480 4791 4201 C10 H12 Cl N3 O5 9192 11370 10305 13726 11162 9416 8883 8031 6798 5973 8214 9479 10259 9719 8488 11555 6397 11898 14195 6960 5085 10163 7997 10890 7941 8022 7877 4622 5143 7139 9504 11151 8010 9155 5507 7877 13345 12376 8428 12730 7331 7838 12001 9176 8094 C7 H6 N4 O S4 21874 26281 16887 21457 20666 19256 22091 21406 32480 25604 30888 36633 29511 29309 32833 19301 22213 17582 17556 17440 20655 22985 41853 27431 14855 21455 20594 18278 22166 23146 22496 23417 26853 19083 22210 19607 13206 17247 12762 20754 23856 25385 28334 29597 25484 C14 H10 O7 42542 53059 48379 64238 50948 43034 39311 35322 33143 26908 39255 44211 44803 46860 40268 52048 31176 55542 70637 35162 25882 48005 38963 52847 40306 35442 38504 22214 25191 31066 44047 54482 38391 41693 24630 37633 60995 55232 41737 58223 36713 35680 58769 44328 37329 C11 H17 N O8 5250 6708 2431 3688 3780 5897 2870 9423 3655 3076 4281 6168 4351 4130 9879 4826 7311 3735 3584 5008 5484 4211 7898 4409 7493 6749 7604 3063 2610 6918 4694 7011 6749 9332 4944 3811 3518 2535 3690 5084 7688 4325 3622 4569 6699 C18 H13 Cl N2 4069 2537 1 1 3652 2632 3023 1 7738 1 3548 1 3846 2860 1413 1669 5838 1 1 4443 2281 1146 8381 2938 2117 1945 8388 1145 1348 4371 4913 1 1188 1 1 2689 7108 2043 1 2320 4153 10566 8214 7120 6126 C10 H16 Cl N3 O5 23916 10195 9246 10868 1 9574 10153 19111 16419 1 20129 1 10698 1 1 1 1 1 12132 10020 1 19008 15306 1 18511 21127 1 1 11969 13768 10595 10253 9243 11849 9455 10788 9034 8333 8255 10369 1 17895 10847 18749 15341 C5 H4 Cl2 O2 S4 3223 3326 1 1 2572 1 1 3039 3311 5024 2922 1 1 2991 1 2804 1 1 1 1 2870 2935 3123 1 2883 3171 3189 3089 2986 3124 3192 2977 1 3096 3443 2707 2860 2947 2978 3270 1 3163 3044 2958 3356 C4 H Cl3 N2 O3 S2 1 1 2892 2778 1 3045 1 1 1 1 1 3270 3281 1 3045 1 2864 3058 1 3052 1 1 1 1 1 1 1 1 1 1 1 1 2845 1 1 1 1 1 1 1 3376 1 1 1 1 C13 H11 Cl N2 O4 1770 1 1126 1154 1422 1641 1501 1354 1765 1 1075 1490 1582 1303 1424 1464 1188 1312 2316 1180 1603 2156 1 1376 1836 1700 1761 1313 1649 1761 1479 1 1420 1561 1676 1544 1424 1200 1548 1852 1735 1693 1533 1810 2301 C14 H14 O7 113479 37267 46787 51024 55872 55648 53860 90455 78365 97448 91219 80730 50842 91919 82387 57054 1 92771 59622 56853 91799 89274 62577 74467 92912 102460 59729 76263 59713 57187 44603 51604 44359 58567 46001 54028 47184 38704 35647 43305 49691 85859 53759 93535 81543 Embelin - 9.5837 5926 4554 3965 3682 4151 2255 11377 4540 5076 3937 5230 4714 4681 4604 4644 3627 4340 4660 4145 3157 4937 4337 5035 4389 4599 4961 5083 5117 6492 5954 3957 4228 4706 4647 3783 4197 3594 3830 4718 4484 4784 4778 6128 5948 5366 Embelin - 14.146105 9991 11588 8747 10727 10402 10998 9117 11793 11932 11318 9647 9057 10098 9792 8862 9337 9184 11125 10532 7252 10812 10110 11522 10667 10698 10173 10888 10918 10789 9154 11813 9790 9948 10691 10329 10227 9784 9808 10541 10003 10173 9942 10192 9854 10382 Embelin - 10.833458 14337 16343 16089 15500 15623 15958 17126 13727 12674 14158 12795 15417 16921 17345 15999 15649 16854 16890 17717 15811 13669 13408 14433 12751 12889 16679 14266 14656 13903 14613 16361 16416 15147 15777 17724 16193 16538 17114 16956 17168 9864 13716 14546 13264 13043 C7 H8 N2 O5 S3 16765 16373 16543 18106 17614 17668 16247 17284 16768 17371 16900 17576 17320 17738 18246 16655 16434 17211 15794 17112 17580 21090 20164 18212 18641 17216 18331 16524 17500 18696 16943 17336 18170 17218 20819 15502 16212 17028 15680 15318 19362 17569 17617 16934 18674 C13 H12 O2 S3 3806 4779 5648 5891 4828 4016 6491 5018 4055 3855 5038 3593 3403 3990 3187 3537 3705 6185 3443 3831 4005 4277 1231 1722 3104 6155 3985 4882 6055 3058 4097 4863 4156 3772 2639 6765 5432 3758 3972 3441 4320 5523 4619 5448 3577 C7 H16 N6 O5 S 35434 45448 29032 42630 25787 18341 24505 51739 20222 16102 37488 24190 21681 31933 53952 26886 34786 22178 24475 29686 39345 26951 52229 23960 46513 28296 33588 24115 15266 40868 39377 17634 19507 25614 15605 27299 28357 26635 15924 38779 48183 18364 33588 34948 44731 C4 H4 Cl2 O9 S 79778 75370 65322 60601 65971 66642 38585 79006 69245 64538 75416 76474 78054 76425 55337 68671 62547 76277 66371 77337 70103 79995 43574 65140 1 72288 53832 78559 72532 41899 76931 43613 78458 75103 18857 73208 74046 76235 76781 71020 66516 71435 75713 73094 75957 C10 H22 N2 O8 1 1 1 1 1 1 1 1 2990 2769 1 3652 3685 1 1 1 1 3615 3631 2874 2949 1 1 1 3374 2640 3252 4146 2896 3977 1 1 2310 1 1 2115 1 2884 1 3265 3077 1 1 3417 1 C12 H22 N6 O S 21324 35672 34352 34796 1965 35230 24332 21376 23363 22305 22779 35324 35086 36613 36161 34070 34767 24039 27866 13127 23984 24399 13865 7560 24181 21115 22480 22676 5293 23534 35400 36317 20923 28268 23415 33707 35138 34185 32854 34419 12630 21873 23862 21854 24085 C12 H22 N6 O S - 9.750495 7357 12156 13091 14424 30898 14083 13333 8117 8821 8119 8829 13922 14788 14120 14244 12817 13122 13449 14171 13428 9900 8757 8968 6897 9508 7033 7379 7949 8891 8873 12951 13915 13585 12412 9238 12678 12959 13878 14060 12580 8184 7579 10249 8799 9165 C14 H30 N6 O - 12.32786 1322 1 1341 1398 1721 1240 1567 1858 1013 1053 1 2234 1507 1494 1354 1894 1252 1264 1473 1754 1918 1061 1669 1756 1355 1 1565 1274 1215 2029 1628 1202 1179 1559 1 1367 1996 2022 1342 1377 2172 1351 1857 1335 1653 C14 H30 N6 O 2140 1985 2089 1515 1865 1671 2057 1760 1826 1 1616 1890 1801 1672 2009 1621 1861 1522 1867 1737 1621 1824 2067 1946 1 1566 1918 2030 2338 1380 1946 1728 1745 1694 1545 2037 1910 2024 1988 1891 1448 1338 1 1842 1933 C9 H11 Cl2 N O2 S2 1 2704 1 1914 1 1 1 1834 2639 2126 2187 1 1 2641 2016 1 1864 1964 2117 1 1922 2028 2429 2361 1975 1 2031 1816 1921 2285 2146 2041 2139 1816 1 1 2129 2445 1873 1 2250 1 2340 1 1923 C14 H32 N6 O 1439 1685 1377 1690 1516 1405 1273 1506 1 1064 1264 1332 1276 1657 1584 1255 1327 1271 1626 1642 1438 1387 1 1385 1287 1756 1650 1351 1331 1457 1708 1233 1286 1533 2067 1373 1230 1725 1407 1193 1542 1162 1122 1 1489 N-Acetylgalactosamine 4-sulphate 2785 1830 1 1591 1 2175 1540 1 1 2234 1634 2968 1683 1 1800 2564 1426 1 2096 1 1 1282 2713 1 2973 1 1822 1 1 3052 1942 1 2396 2325 2802 2159 1381 1677 2363 2838 2394 1 1 1913 2556 C22 H7 N O 2598 2430 4335 3871 3182 3366 3080 2447 3174 1 2619 3040 3043 2527 1707 3238 1 3723 3365 3587 2049 2682 1801 3327 1 2644 2810 2546 2631 2553 2763 2749 2404 2391 2684 4915 3438 3801 3643 2960 2085 2987 2275 2229 1447 C6 H7 Cl N2 S5 1 1 6383 5933 5963 5996 1 1 6750 6470 1 1 1 1 7052 5778 6274 1 6116 1 6574 1 6847 6310 6584 6970 1 1 6378 1 1 6487 1 7081 6434 1 1 1 1 6336 6955 6645 1 1 1 Ellagic acid 15611 27216 25565 18992 26539 19826 28351 1 19285 15025 15647 27989 34546 30780 30041 33669 28400 36931 27222 40801 17176 14846 15511 19924 15582 15515 14250 16092 1 14016 14408 32739 19002 8306 13873 32583 24919 34774 30285 26918 14672 16869 15796 14514 7402 C5 H5 Cl N2 O S5 62112 1924 14398 14673 14938 15777 1887 2463 2556 16456 2266 14244 40583 16336 2622 15487 1 1 2152 1 15978 16249 28098 49495 2190 2187 2361 2173 2089 2157 2143 2094 15308 2726 2509 55997 15762 15051 39479 15749 2117 60793 1 16260 55065 C19 H4 N4 O 1769 2905 1850 1728 1403 1663 1531 1501 1309 1411 1728 1554 1641 2510 1094 1805 1 1691 2355 1530 1510 3258 2032 2359 1969 2077 2382 1309 1 2019 1954 2547 1733 1785 1791 1579 1725 1815 1906 1629 1904 2109 3451 2366 1952 C23 H12 O 12052 7668 1 3599 1 2254 2423 2516 1418 3355 1 4206 1 2842 3570 3552 6872 1 1 9245 12035 6328 1 1316 8374 8957 3065 8174 1149 8714 4909 4914 1 1382 1527 5247 1 3424 1633 2198 10676 4639 1 1 11366 C8 H2 Cl3 N5 O2 1679 1 1884 1 2443 3653 2074 1 1 1 1 2211 1567 1 1 1598 1 1345 1597 1 1 1 1 1 1493 1 1 1 1716 1 2157 2411 2053 2599 1 1 1 1542 2258 1654 1 1920 1 1 1 C6 H4 Cl2 O2 S4 1514 1594 1493 1738 1556 1650 1555 1 1553 1783 1608 1 1 1460 1639 1392 1 1226 1616 1 1466 1 1 1738 1 1707 1 1565 1597 1582 1 1 1610 1906 1536 1 1527 1590 1 1625 1694 1 1684 1 1978 C6 H11 Cl N2 S5 1184 1711 1 1379 1472 1 1456 1045 2934 1698 2567 3830 2256 2101 2527 1159 1130 1 1211 1 1003 1061 4577 1990 1 1193 1 1 1 1357 1804 1926 2046 1 1109 1216 1 1 1 1379 1327 1731 1709 1948 1784 C10 H6 N6 O4 S 1 13004 13088 5324 7270 14403 18623 1 1470 1 1 1 14707 1 1 3243 1024 1 12308 1 1 1 1 1753 1 1 1236 1 1 1 17714 18363 10363 10928 9190 18801 12432 1 11880 13987 1 1 1424 1 1 C11 H17 N O7 S 8636 10237 15871 14288 14365 13790 15405 8484 8245 7525 6880 10408 12148 11479 10122 12478 13315 13272 12719 13030 7809 7712 7331 6395 6199 9032 8824 10343 9590 9181 10078 10733 10519 10809 10242 14099 14064 14247 12150 13903 7828 7859 7516 6806 5555 C6 H9 Cl O6 S3 - 0.86085117 13436 1 1 10799 11325 1 11885 14014 13083 1 18287 12238 1 1 13019 1 10893 11522 10820 11148 12969 13344 18469 12596 13354 13353 13653 19393 1 1 1 12960 13072 15665 10397 1 1 22581 11931 1 10826 13616 11238 17587 11988 C6 H9 Cl O6 S3 26584 26006 38102 30465 25665 42227 30944 26739 29332 28162 26671 26737 24939 24847 24926 38618 25079 26755 30508 27812 32769 26409 24685 26372 32913 26299 26187 27044 47085 24352 40514 28911 27325 27257 26218 42158 38871 20323 27137 39500 26280 28003 26952 27632 26256 Deoxyuridine monophosphate (dUMP) 1309 1747 1584 1091 1340 1315 1520 1171 1510 1210 1010 1105 1217 1586 2023 1394 1192 1056 1480 1264 1202 1461 1086 1041 1919 1534 1437 1093 1917 1947 1095 1281 1015 1431 1208 1263 1128 1995 1302 2373 1486 1500 1311 1296 1674 C11 H16 O8 S 1 1 1 1 1 1 1 5960 3152 4096 6266 1 1 1 6120 1 3313 3914 1 1 8810 4627 6853 3266 5219 4791 4653 4867 2414 3408 1 1 1 1 1 1 1 1 1 1 5617 1530 1 5502 3469 C16 H18 Cl2 N2 9800 9457 9011 12990 5764 4645 8027 1364 11563 8854 1 7776 4461 10612 1 8675 10646 1 12676 6610 11523 9152 1 14545 1 10583 1 8041 7463 8373 6148 5197 6243 7968 5330 6409 1 8747 4728 8017 1 8937 8573 10292 1 N-Acetyl-a-neuraminic acid 26763 29953 4588 22060 17409 22537 25571 28641 20690 14106 21807 4110 27000 21742 37918 19109 31465 14184 21293 3604 29537 22371 32944 17283 38180 22087 27015 20338 3005 30970 28497 25049 31113 29273 21274 16979 20676 20536 19342 32625 38072 3741 3898 28458 31832 C11 H Cl3 N4 O 5514 4821 1 1 4339 1873 1 5604 1 5024 1 4817 5050 4759 5567 1 4234 4409 1 4509 1 5282 1 4214 1 5203 1 1 1 5492 4712 1 4927 5514 4528 1 4560 1 4637 4412 4786 5349 1 1 4792 C9 H18 N4 O6 S 1 1 18404 1 1 1 1 22937 1 1 11412 1 9779 1 1 1 21022 1 1 1 15143 15285 11545 1 1 14314 19546 14810 1 16515 21825 1 1 1 1 15358 19236 12817 1 19663 1 1 14733 1 1 C11 H14 N6 O5 26525 1 1 1 16037 79415 18169 1 23565 17065 1 1 9086 18116 1 11166 1 11515 19330 1 1 1 1 1 21130 1 1 1 11721 1 1 17879 1 27781 17538 1 1 1 15409 1 1 13235 1 1 1 C8 H23 Cl N10 O 2025 1 2125 1873 1619 1961 2193 1748 1870 2084 1995 2133 2061 2155 2000 1819 1824 2054 1785 2019 1868 2202 1899 2019 1903 2076 1664 1 1 2021 1951 1691 1777 1832 1582 1783 1875 1701 1541 1958 1882 1748 1736 1727 1979 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 1 1830 1759 1868 2162 1900 2283 1 1786 1528 1367 1885 1687 2264 1921 1976 2043 2165 1990 1979 1665 1478 2028 1407 1751 1600 1661 1445 1 1 2127 2033 1952 1631 1901 1923 1622 1934 1837 1639 1576 1493 1752 1 1575 C6 H10 Cl2 O4 S3 1 1000 1 1017 1 1 1 2687 1 1 2640 1 1 1903 2446 2744 2970 2688 1 2316 1 1080 1 2173 2985 1 2445 1 1 1136 1 1 1 1 1 1 2659 1 1 1 1 2423 1 1101 1207 2-Hydroxyethinylestradiol - 10.332443 26667 37006 34815 36443 35712 4118 36949 31307 24844 25734 24928 37146 39434 38446 38069 35760 36268 35348 34122 36504 24227 28795 31057 24351 24476 33367 31905 28809 31671 28996 38243 37080 34866 33162 34598 4233 34329 40614 35822 34849 24375 26883 23770 26119 26918 C9 H2 N2 O3 S4 1989 1934 1719 1932 1715 2120 1785 2259 2034 1 2174 2029 1758 2042 1 1 2065 1 1712 1 1969 1994 2338 1866 10118 1 1062 2162 10541 2430 1866 2285 1896 2127 8221 1807 5170 1 1 1783 1861 2251 2325 2067 2420 C16 H6 N6 O2 1 1210 1 1 1 1 1469 1168 1 1 1 1 1 1 1350 1 1292 1 1 1 1100 1862 1 1 1640 1 1382 1439 2533 1881 1 1 1 1 1356 1 1 1 1534 1 1209 1694 1 1852 1 C17 H34 N2 O S 1 1731 1716 1757 1857 2112 1881 1 1 1 1 1455 1 1653 1814 1678 1944 1787 1942 1922 1 1 1 1 1 1 1 1 1 1 1764 1703 1701 1 1 1643 1713 1533 1650 1681 1 1 1 1 1 C18 H12 N4 O2 1 4102 6400 4044 5389 3105 6529 1 1 1 1 7103 4899 9585 1 6766 1 1 12297 1 1 1 1 1 1 1 1 1 1 1 3397 3032 8179 8852 4949 7240 5854 3078 6706 2634 2380 3985 8372 1 10560 C7 H10 O8 S3 24041 23561 23456 22315 26865 24753 24230 25882 24862 22344 22461 22961 24439 21935 22998 24514 22502 24332 23252 24988 23888 21927 23124 23862 26505 24526 21565 25254 24350 21058 25915 24613 25099 23817 21189 28785 25736 26330 26610 25258 24880 22921 22535 23274 22892 C13 H13 N5 O S2 2447 1856 1 1919 1658 1651 1575 1954 1588 2766 1 1 1 1 1 1428 1 1935 1876 1 1 1799 1 2507 1 2046 1 1405 1638 1 1 1350 1 1 1 2224 1672 1078 1 1695 1 1129 1 1 1013 C18 H2 Cl2 O2 2886 2401 2023 2378 2461 1913 1983 2612 2355 2353 2698 2346 2596 2346 2739 2720 1865 2629 2117 2263 2802 2560 2402 3655 2781 2988 3282 2626 2672 2846 2889 2169 2677 2344 2425 2683 1932 2149 2194 2298 2927 2876 3464 2830 2545 C16 H23 Cl3 5969 1 1 1 1 1 1624 6020 5997 5441 5720 3071 1812 1 6118 1 7687 8312 2515 5639 9642 10316 10374 7052 10956 9359 7861 9228 5776 9317 1294 1 1 2124 1314 4042 1046 1 1 1657 4615 5074 1 7103 5927 OXOLINIC ACID 8718 3657 5184 4416 11089 5568 5353 4784 7653 9171 6287 4839 5065 5290 2125 5729 4536 4306 10125 4433 5778 5118 5244 5350 8371 6776 9429 4206 4646 1058 5928 6308 4271 8562 5473 7578 5576 3457 5562 7970 1 4167 4322 3595 3745 C16 H2 O4 S2 1234 1061 1 1192 1184 1 1 1 3705 1 1124 1 1 1246 1 1 1155 1 1 1075 1813 1203 1108 1247 1058 1 1035 1232 1552 3563 1164 1 1403 1 1112 1376 1259 1158 1 1 1056 1219 1237 1 1035 C10 H8 Cl2 N2 O2 S2 3481 3209 3090 2795 3189 2785 3152 3545 1231 3333 3814 3163 1107 3356 3060 3132 2715 3772 2677 2950 2802 3528 3244 4477 3543 3463 3920 3429 3395 1358 3414 3085 2935 3666 3383 3403 2691 2834 3202 4012 3351 3389 3639 3698 3446 4,4-Bis(p-fluorophenyl)butyric acid 3062 1 1 2713 1 1 1 1 2516 3903 1 1 2306 2029 2641 1 2611 1740 1 1 3190 1 1 4048 2924 1909 2564 1628 1310 1 1 1 1 1 4577 2676 1 2786 1 1 2475 1 1488 1 1731 C11 H18 Cl N3 O6 70505 102967 112784 139016 149525 75000 92501 91389 79168 75344 92868 82529 59848 102059 96004 126508 90445 120247 119015 106494 94137 79958 90072 70823 101189 95897 94280 85083 68889 89968 101040 57805 66735 85937 45001 98213 99728 89150 60985 85303 93968 96048 135984 88273 104128 C8 H16 N6 O6 S 342460 512288 589486 740415 747840 375869 459258 450559 387532 364328 444938 407732 293044 501856 472806 633626 448637 620075 586661 566477 458553 397861 445373 383324 500414 472587 469776 418267 332569 442243 496823 274788 320560 415715 211481 489810 510744 461908 296958 414656 474847 477369 674922 467506 525308 C18 H32 N2 O S 5877 6310 5911 6047 5602 5308 6769 7402 7003 5959 5974 6242 6653 7297 6143 7218 4496 5600 6120 6722 6085 5837 5653 6289 6561 5957 5402 6179 6465 5855 5949 5976 7353 5788 5844 6481 6850 6499 6869 5945 7090 6757 7249 6039 7137 C17 H36 N6 1798 2823 1 1 1 1883 2210 1 1 1 1 2791 1242 3099 1888 1 2659 3737 3631 2862 2249 1 1 1886 3387 2548 1 1 1624 3123 3199 1122 1454 2581 1 3067 2786 2195 1 1763 2580 2844 1 1 4338 C10 H6 N4 O7 S 20885 18328 13361 14082 14660 15447 15848 18923 21444 19618 17573 4495 10655 18573 19391 16651 16288 16394 17111 15974 20046 20250 19410 20661 22351 19572 19695 17711 20497 21384 18707 18139 18757 19382 19602 15599 8322 16707 16842 15155 17252 20029 18154 18837 19995 C8 H15 Cl N6 S3 1 1 1 1563 2359 2603 2866 1 3559 1 1 4140 1 2357 3678 3538 3027 1 1 1 2183 1 1 2965 1 2668 4286 1 1969 1 2379 1 1 1 1 4791 1 1 2363 3081 2127 1 1 1706 2826 Isoacitretin - 10.914413 26800 28812 33976 33471 31240 4799 30609 26645 25307 25675 26646 31033 28282 30733 28358 28816 28815 30611 31193 30731 24961 24348 24751 24953 23401 27857 31851 29697 29575 27950 28530 26538 28669 28480 31784 29907 31859 4069 28130 27880 24248 24844 25498 22512 28681 Isoacitretin - 10.681391 112406 108548 144974 141416 139642 116679 108953 108317 107032 112687 90191 111845 144580 141976 126980 132111 99236 135998 134835 137134 86031 100432 85469 80808 100207 129635 137924 105434 130859 92975 141922 140798 144055 149236 145354 145009 110778 113646 146091 141422 84572 105177 104637 81990 107251 C15 H32 N6 O2 1226 1252 1251 1105 1145 1084 1 1 1318 1138 1083 1 1 1139 1838 1232 1 2067 1856 1063 1202 1659 1315 1420 1 2098 2045 1122 1602 1107 1 1274 1389 1274 1 2473 1027 1182 2388 1318 1772 2228 1007 1338 1527 C6 H8 Cl2 N6 O4 S 2062 1 1471 1 1685 1 1 1 1799 1837 1967 1 1662 1895 1 1 1 1818 1 1683 1948 2019 2040 2478 2277 1973 2553 1965 1849 2160 1949 1809 1582 1808 1711 1979 1 1525 1 1 1926 2335 2556 1897 1 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid 1451 1 1 1297 1 1316 1293 1390 1511 1361 1529 1265 1 1385 1380 1254 1 1225 1 1409 1609 1466 1515 1492 1518 1235 1754 1306 1562 1734 1442 1 1 1759 1 1275 1418 1258 1269 1303 1321 1 1656 1639 1589 C13 H31 N7 O3 5217 5828 4299 4785 5009 4962 5303 5317 5606 5917 6133 5572 5631 5755 5630 5837 5496 5458 4933 5231 6380 5851 6010 5896 5812 5367 5537 6010 5600 5916 4933 5644 5636 5384 5951 5068 5140 5281 5342 5159 5739 5838 5485 5794 5953 C10 H10 N2 O11 28950 28410 22083 22345 22405 24065 23307 26119 33562 30659 26062 26185 26199 26688 26217 22170 20576 23367 24301 23311 26727 27204 27521 28775 30284 28043 26953 23371 29392 27966 26379 26982 27066 27331 28784 22065 23891 25506 25871 21598 24317 27692 28275 26952 29792 Penicillin G 11405 9989 5540 6779 5061 6327 9867 14119 8107 11849 13290 11979 7340 12844 12202 9587 12896 7603 13361 9601 12649 16875 18670 16775 16740 18369 11721 10332 15627 7783 8217 12946 10123 4703 4834 7934 3044 10855 2890 9062 10851 15671 16417 14491 5844 C3 H3 Cl3 O4 S4 9577 16705 9459 9255 13010 9356 14012 10279 14624 10429 10426 9639 10229 16873 17220 9750 9862 15955 9704 16020 16964 10538 9886 17432 10157 11330 10561 9866 17157 16090 9836 10030 16227 10756 18566 14590 9517 13704 9934 9454 10498 10717 10190 9964 16299 C14 H8 N8 O S 8747 5421 3930 6670 5552 7910 1 7500 10801 10506 9807 5983 7217 5786 7153 5988 5026 1 8554 1 1 6720 10878 9994 4917 1 1 1 1 1 5578 6088 3425 7904 8653 1 4695 5515 5372 6523 7243 8969 5831 8619 3577 C24 H16 O2 2393 1 2850 2091 1 1 2826 1076 1812 1955 1 1339 1 1 3535 1275 2457 2143 1 1202 2259 1 1070 1835 1220 1612 1941 2263 1 1 1 1 1769 2465 2127 1 1864 3897 1115 1443 2241 1 1 1883 1 C14 H27 N S4 1 3547 2553 2776 2520 4741 3668 1 1 2981 3697 2098 2840 2700 2998 2463 3540 1691 1 2045 1 2109 1 1 1 1 1 1 1 1 4406 1 1 4319 3149 3404 1 2367 3058 4991 1755 2316 1 2858 1803 C6 H Cl3 O2 S4 16254 20646 14808 15500 20671 14412 14952 16115 16250 22982 16047 27772 17129 17733 16623 15920 16003 15241 16177 15233 16212 18111 16213 22574 16379 17303 17901 16075 16531 18158 16187 16177 16825 17173 24100 14382 15871 15333 15946 15258 16995 23650 21842 21508 17220 C13 H10 N10 O2 18139 13681 8725 11027 9912 14635 12135 9187 11986 15587 1 7483 13295 11411 15229 11803 10185 9618 12869 6889 11617 12489 12374 16505 22367 10038 16534 10314 10427 13932 11746 15605 13556 15097 16777 15510 12479 10205 12452 20319 7116 11672 9227 13406 7089 C18 H23 Cl2 N O 9224 5579 4456 4094 4284 8003 5671 5979 4659 1 4847 4610 4728 4848 5072 4636 5814 3505 5239 3533 5358 4871 5713 5735 6421 5445 6669 3937 3467 6017 6616 6134 5828 8163 2111 6185 4753 4234 4991 7015 4921 4691 3707 5438 6431 C14 H25 N7 O3 10799 11190 9509 9347 9696 9987 9644 10943 9927 11196 9906 10594 10749 10243 10045 10043 10199 10302 9828 10540 11255 10972 11121 11166 10614 10180 10480 10277 10704 10705 10835 10610 10200 10428 10163 9559 9613 9898 10181 9577 10912 10489 10525 11115 11524 C6 H3 Cl3 S5 10054 10456 10267 9998 9555 9735 9583 10576 10044 11283 10390 10155 10617 11175 10698 10147 9939 10399 10012 10095 10829 11579 10733 10679 10063 11090 11362 9684 11213 11173 10273 10334 10493 10935 11775 9422 10103 9437 9506 9821 10627 10914 11219 10526 10410 C10 H14 Cl2 N4 O S2 1882 1 1 1 1 1 1 2159 1856 1 1 1588 1 1 1888 1435 1 1 1621 1 2195 1 1577 2391 1595 2175 2083 2050 1487 2131 1749 1072 1 1864 1 1 1 1 1 1 1 1808 2198 1825 1 C13 H28 N2 S4 5575 24437 19945 18194 1 1 4496 28125 17909 16280 18444 20040 18186 1 1 19334 1 15639 18903 17040 24665 4111 24840 3829 37270 3946 27550 18549 14474 24794 1 25012 22335 35721 3391 1 20528 1 4118 30767 22641 4146 15955 23560 27832 D1-2-Hydroxymethylethisterone - 11.481426 13278 10895 16196 15660 17124 16501 15854 14415 13513 14302 13114 14054 16351 16196 14298 5192 14895 15205 15304 4470 15306 14556 12713 13041 13214 14154 14717 13982 14872 13656 15984 15675 14897 14861 14345 16717 16621 15744 15175 15861 13844 12766 13270 13312 15054 D1-2-Hydroxymethylethisterone - 11.336955 3479 4192 4417 5631 4113 89193 4752 1 1 82722 4016 1 1766 1 4426 92458 3517 3452 3569 90746 3338 11603 1 1 4075 75904 3350 1 12368 1 1 3868 5575 1 3372 4865 3970 91364 3023 3457 3750 3562 4266 2445 3569 Pro Lys Pro 3700 1 1 1 2214 1834 2292 1 3516 2650 2237 2241 1 2950 1 2333 3333 1 2800 1 3253 3732 1 3888 1 2878 3012 1 2569 5397 3734 3584 3313 1 1 1 2324 2699 3812 2612 2903 1 3538 3233 1 C25 H27 N 7535 6479 6620 5998 5876 6546 7476 9828 8422 9009 8193 7945 7832 5552 6573 6313 6737 6290 7735 7618 7373 8173 8661 7924 8162 7777 6625 7747 6975 7299 7721 6341 9812 7040 5155 6584 6068 6910 6354 5894 7206 7124 7447 7173 7192 C5 H Cl3 O3 S4 3629 3619 3164 3351 3461 3427 3544 3403 4936 3457 3627 3626 10584 3718 3719 3284 3212 10492 10977 3192 3355 3959 3733 5313 6206 9964 3584 3433 5173 3633 3896 3497 3547 3403 3709 3109 3339 3275 3336 3134 3582 3959 5644 3526 3695 C13 H10 O3 S4 9254 9791 14724 14449 13368 13036 13494 9312 8429 8726 9045 11100 10543 11306 10949 12009 11539 12057 11191 10956 8483 9648 8434 7447 7325 10233 10270 9292 9389 10096 9722 10142 9697 8708 10552 12135 12242 13408 12521 11024 8381 9281 9523 8613 8792 C6 H3 Cl3 N6 O S2 1285 1441 1282 1190 1228 1193 1144 1 1210 1 1322 1160 1685 1395 1467 1187 1386 1213 1 1322 1 1294 1453 1427 1102 1574 1602 1360 1430 1 1462 1297 1469 1278 1693 1110 1006 1199 1267 1 1739 1447 1448 1301 1215 C13 H18 Cl2 N6 O 1 1972 2082 2235 1809 1 1930 1485 1 1 1 1 1 1255 1 1 1931 1553 1 2196 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1964 1613 1 1758 1670 1 1798 1444 1 C23 H20 O3 5281 1 1 1 1 1 1 4187 6297 5098 5663 1 1 1 1 4903 3429 1 1 1 5023 6476 3556 3781 5361 5602 6411 6627 6088 5899 5242 2850 4122 4820 3095 1 1 1 1 1 5884 3418 4719 5289 4856 Iridotrial glucoside 1859 3760 2658 3460 3354 3818 2869 1576 1 1 1984 5918 7189 3498 3431 2031 1507 4291 1 4534 1 1 1 1 1 1 1 1 1 1 1719 1 1 1650 1092 4046 2266 4924 3590 5795 1 1 1619 1 1820 C10 H28 N14 1 1 1 1 1 1 1 1290 1520 1075 1371 1 1 1 1 1 1 1 1 1 1364 1171 1306 1191 1157 1243 1177 1259 1198 1206 1 1 1 1096 1255 1 1 1 1 1 1195 1122 1104 1006 1357 C7 H Cl3 N2 O2 S3 13581 13342 15251 13579 13146 12742 13892 13247 13385 14271 13317 17496 13297 13532 16135 12634 17791 12315 12780 13505 13692 14209 13829 13739 13972 17076 13819 13792 14309 14585 15029 16553 13141 16136 14708 12921 13070 12702 13052 12788 13843 14520 15369 15502 13757 C19 H14 N4 O3 3799 2336 1535 1 1 1 1 1 2115 1 1 1 1 2867 1 1 1819 1 1 1 1 1 1 2371 3994 3530 3183 2647 5828 1 1 1 1 1 1 1 1 1 1 2347 3673 1 1 1 9598 C5 H Cl N2 O4 S5 18098 17063 15740 16901 15660 16741 16718 18226 19557 18999 17871 17890 17758 18100 18479 17221 17314 17361 16878 17289 18532 18701 18306 18991 18056 21921 19164 17876 18015 18802 17367 17937 18053 18926 19008 15699 19548 18880 17197 17238 17909 18127 17318 18581 18163 C18 H18 Cl2 N2 O 1 2896 2544 1 2695 5306 1 1 1 1 2088 3539 1 3173 3707 1 4045 2445 2311 1 1 2243 1 1 1 2777 1 2201 1 1 1 1 1 1 1 1 1 2330 1 3022 1 2887 1 2880 2696 C7 H4 Cl2 O2 S5 8994 8332 8072 7595 7684 8044 7923 8748 8220 9332 8442 8670 8550 9398 9059 8350 8201 8529 8138 8376 10379 9628 8964 8490 9075 9566 9124 9546 9424 9342 8819 8511 8782 9342 9581 8010 8300 8499 8455 8227 8472 8945 9132 9038 8783 C10 H6 O12 S 9541 12036 17869 16840 16095 17536 15738 8934 9564 9093 7910 4043 12318 12242 12746 13843 12334 12084 8472 11538 7798 7683 7684 7215 8378 10214 9802 8949 9990 9847 12090 11696 11461 11256 10735 16408 15600 16215 15877 13827 7638 8229 8097 7715 8340 C14 H9 N9 O3 1991 1 1 1 1 1 1 4767 3619 4364 4419 1088 1 1 5350 1 1 2967 1 1069 4688 3731 3117 3744 4091 3363 3958 3614 1738 2285 1 1 1 1 1 1 1 1 1 1 1991 2231 1 3208 1519 C5 H2 Cl2 N2 O2 S5 2359 2206 2258 2266 1 1 2288 2261 2364 2480 2595 2279 2237 2569 1 2079 1 1 2231 3921 2603 2582 2482 2440 1975 1 2488 2226 2109 3632 2506 2115 4211 1 2503 1988 1994 2452 2103 2123 2525 2605 2457 1 2427 4-Methylumbelliferyl beta-D-glucuronide 5135 1 1 1 1 1 1 10781 11285 14716 12917 4321 1 1 10724 1509 1 11296 1 4340 17341 13458 10466 11634 13011 12423 12586 12314 7493 7587 1 1 1 1 1 1 1 1 1 1 7708 8125 1 11248 6144 C14 H28 N2 S4 10616 4994 9248 6536 3940 6917 1 5061 8012 7274 9860 4713 2828 1 8485 6048 1 7040 7668 5132 7858 4052 4080 9738 6763 8722 7595 7813 1 4488 4977 4895 10882 14774 11474 5557 7483 11010 8526 9307 6905 3693 4823 6011 2257 Gly Tyr Asn 1329 1 1 1474 1 1 1 2086 3046 1 2300 1400 1285 1301 1 1056 1 1535 1509 2069 1201 2131 1 4692 1 1207 1493 1146 1534 1 1523 1402 1 1023 1335 1859 1 1215 1748 1 1141 2802 1865 1337 1 C14 H27 N O S4 12914 10962 6652 6695 5562 13215 10267 8027 8816 8514 10357 13591 6153 7063 10254 7696 10092 7888 10096 6808 11297 9089 11697 9063 16633 11305 10863 9710 5278 8843 9043 8624 14245 9453 5453 9699 7322 5934 8225 11098 12045 6562 4841 10423 21012 C5 H11 Cl N4 O2 S5 3325 3613 3552 5605 2701 2788 3258 3983 4023 4207 3848 3456 3942 3613 4488 3909 3498 3843 3027 3602 3873 4410 3985 4341 3594 4098 3530 3728 3760 4519 3105 3955 3455 4229 4344 2775 3297 3775 3516 3223 3290 3353 3795 4059 3565 Chlorogenic acid 60373 58873 32988 33846 30365 66180 52411 33646 38175 37567 44859 67012 29155 31718 46477 36683 43244 33086 48481 33484 47889 35961 53511 34374 79323 51953 48010 41557 24232 42140 41509 40710 75225 47834 26411 46824 36564 27791 41551 57516 56022 30153 22397 49678 99793 C10 H3 Cl3 O4 S2 1 16018 14856 29138 15250 29658 15681 16825 16708 16668 15543 15001 16741 15968 16511 14830 14922 15054 13566 14447 16704 34811 15387 16016 18083 17629 16682 32365 15760 32558 16002 15297 15474 17652 16579 14854 1 15308 15106 15417 1 17431 16134 16152 16554 C8 H3 Cl O6 S4 16384 15262 14522 1 14734 1 14889 16479 16197 16517 16177 14965 14670 16355 16396 15157 15412 15124 14684 15717 22224 1 16036 16179 16828 16762 16133 1 16368 1 15574 22426 16111 22704 16318 13557 15537 15150 15103 14461 16168 23035 15717 16150 15986 C7 H16 Cl2 N2 S5 1 1144 1 1055 1214 1 1075 1 1 1 1 1676 5962 1624 1598 1 1 1 1 1 1 1390 2198 1 1 1 1 1 1 1 1234 1 1 1 1 1 1 1 1 1 1 1314 1 1 1210 C20 H10 N2 O5 4247 4249 4350 5853 4128 5445 6184 5099 2387 3374 3998 7174 3470 8369 6498 6359 8916 3904 6221 5254 3630 4910 4689 4327 1275 8057 4013 3797 5463 3404 3546 5880 4070 4156 3771 4926 6320 7066 4202 5272 3842 4448 5911 4261 13045 C8 H5 Cl O4 S5 6233 5608 5795 5397 5554 5549 5721 6302 1 6170 5917 6179 5908 6124 6863 5920 5699 5730 5291 5724 1 6195 6932 5893 6117 6392 6408 6090 6133 6353 6062 1 5811 1 6242 5546 5541 1 6100 5469 6233 1 6276 6322 6409 C18 H9 Cl N6 O 4449 3541 1870 2798 2513 2635 2484 4163 4065 3616 3398 3424 3739 3609 3568 3343 1956 3353 4457 2371 3507 4483 5598 4863 2522 2730 4426 2545 3237 2146 2925 5825 2663 3745 4096 5076 4368 3619 3616 4968 4300 3560 5470 4053 2604 C6 H Cl3 N4 O2 S3 2026 1726 1446 1462 1232 1859 1786 2182 1759 1875 2002 2176 1680 1876 1783 1 1930 1 1586 1 1915 1751 2240 1855 2109 1644 1968 2145 1766 2129 1966 1773 1727 1904 1864 1818 1 1412 1659 1516 1952 2009 1930 2209 1944 C12 H18 N12 O2 5527 5044 5664 5514 5415 5731 5393 4969 5417 5556 5643 5675 5781 5631 5348 5473 5683 5882 5221 5994 5454 5507 5249 5772 5730 5530 5235 5588 5413 5201 5487 5367 5394 5572 5255 4820 4967 5519 5533 5348 5740 5635 5811 5752 5542 C14 H8 N2 O2 S4 13557 13311 13198 12125 12325 11662 12326 14147 14016 13744 13018 15985 13195 14288 13478 13385 13515 13391 11962 12755 14221 15961 14665 13266 13323 13554 15396 13419 15724 13931 13166 13999 13648 13706 14985 12346 12394 12646 13267 13452 13694 13779 14849 13875 14105 Met Lys Ser 27319 27978 21027 19510 21525 18236 24891 29559 27862 20736 27128 23353 26960 26224 24302 22882 20800 27188 26509 27210 31342 31927 30507 28150 20978 22432 24401 30016 30852 24870 26248 30555 29085 28053 26538 22094 20240 24952 18552 25477 28162 30601 29978 23005 23928 C8 H22 Cl3 N9 O 1088 1304 1 1092 1 1077 1001 1427 1156 1393 1380 1182 1378 1533 1274 1204 1 1196 1381 1186 1374 1486 1273 1529 1390 1219 1173 1231 1590 1 1102 1215 1207 1571 1145 1159 1086 1030 1 1 1386 1703 1594 1502 1 C11 H4 Cl2 O6 S2 1 1 14351 14854 15247 15683 15013 28906 16052 16881 16399 1 16131 14530 21401 16068 21650 16043 15617 16445 17491 15340 20447 9383 30615 16875 7752 30051 28573 1 1 28477 29207 16256 16031 15819 15291 15755 16225 16615 14843 15604 15989 17180 15386 C24 H18 N2 O2 3293 2782 1783 2286 1494 2226 2106 3930 2863 1523 2444 3014 2680 1991 4301 2189 2530 1254 1934 2041 2752 2064 3598 2153 4427 2440 2989 1 1845 3525 2704 2084 3231 2989 2264 1475 1961 1616 1869 2651 4164 1849 2485 2976 4197 C10 H14 Cl N13 O 71425 40432 54813 41521 89234 113209 72765 39795 61398 60722 45436 50599 47340 55533 42394 55440 48703 62282 62388 44313 46037 52738 32575 60470 61496 57720 59725 52335 51166 44040 54170 70433 57679 93609 49769 69477 52265 44548 66735 49369 33061 84093 43911 46539 36607 C11 H6 Cl2 O4 S3 5521 11363 6115 1 4973 8157 9824 1 10863 12624 9567 11131 9141 6044 6803 11802 5763 3450 10351 1 1 5106 1 5506 1 4849 5046 1 1 5754 1 1 1 12657 4981 9674 11055 8750 11314 11266 8002 1 11894 5461 8347 C10 H20 N6 O7 S 397591 218918 294198 219963 46739 587810 396557 213429 328911 326977 239171 288763 247912 300179 214740 276939 256959 341005 348532 237870 244156 285143 156899 326762 306225 313683 328295 279204 285132 237462 312791 371820 309757 533796 265228 384066 275675 241083 370912 268311 162610 478110 208950 244542 173733 C23 H32 N2 O2 4348 4582 2655 2673 3523 1 1 5922 1 4391 1 1554 1 1 2992 2144 1310 1207 2175 3751 1656 6285 4753 5743 5416 4671 4558 4159 4991 2041 3380 3800 1 3607 1 3629 4312 1154 2700 4119 1 3745 4675 1 1921 C12 H Cl3 N4 S2 1077 1 1190 1830 1 1 1 1 1 1 1904 3036 1 1891 1 1488 1 1359 3152 1940 1 1528 2051 1 3892 2240 1534 1 1405 1169 1 1 1 3535 2559 1 1 1 1 1 4009 1301 3558 1 2017 C7 H8 Cl2 O7 S3 3469 1 2869 2781 2681 3105 3050 1 4455 1 3029 1 1 3383 1 3189 1 3060 1 2885 4900 3181 3613 3479 1 2000 1699 1 3281 1905 2076 3798 1 1 1807 3305 1 3081 3161 4270 1 4003 2018 2068 3546 C5 H6 Cl2 N2 O5 S4 2062 3939 1 2011 3305 1 1 1 2001 1 1994 1885 1 1569 1 4714 1 5694 1 1 1501 2346 2479 1844 2236 1980 1 1653 4521 1 2155 1 1730 1790 4133 1 1 5850 7328 1734 1660 1572 1613 1 4653 C11 H Cl O13 14341 14172 13902 13144 13769 13695 9757 13646 10063 14311 14452 10074 13793 9476 9850 10367 9387 12955 13922 10091 14705 9726 1 11002 15503 9825 13303 15159 15506 9793 14128 13760 12940 13120 12647 17905 14082 14690 14449 10242 14428 14030 13550 9843 14336 C11 H Cl O13 - 0.86203945 5859 1 1 4136 4088 4586 4234 5657 5545 5634 1 4589 5157 4922 5071 4566 4152 4584 3786 4505 5462 5551 5496 4821 5166 5699 4948 1 1 5207 5124 1 1 6212 5638 1 1 1 4490 1 4783 5603 1 4976 5147 C19 H3 Cl O S3 4239 3486 3769 3222 3445 3533 3894 4262 3242 3506 3855 4185 3794 3474 4237 3591 3471 3851 3114 3774 3905 3900 3843 4417 3971 4170 4282 3925 3761 4258 3793 3955 3388 4334 3806 3460 3218 3708 3302 3223 3442 4137 4654 4339 3601 C11 H23 Cl N10 O3 1665 2226 1575 1875 1704 1716 1987 1730 1643 1789 1639 2153 1944 1972 2162 2225 1970 2334 1945 2371 1832 1956 1817 1921 1536 1579 1 1959 1642 1577 2021 2153 2006 1859 1 1701 2066 1856 1950 1841 1452 1686 1656 1618 1662 C26 H21 N O2 2431 2185 1851 1852 2148 2158 2237 2190 1910 2479 2434 2358 2106 2428 2135 1813 2123 2517 2224 2228 2224 2473 2204 2361 2299 2341 2062 2187 1835 1838 2118 2219 2179 2174 1998 1906 2184 2231 1893 2030 2228 2437 2337 2408 1 C11 H8 O5 S5 1 3882 3523 3744 3715 2970 3648 3615 3735 4076 3506 3768 4080 2825 3916 3569 3177 3448 3030 3881 3924 2842 3432 4828 4170 3631 4347 4014 3202 4311 3648 3451 3424 3583 1 3915 1 3032 3138 3246 3011 3675 3830 3465 4022 C16 H9 Cl O S4 1 1 1 1 1 1700 2100 1 2548 1 2883 2970 1 1 2712 2071 1889 1 1 1778 1 1 3657 2737 1 1917 1959 1 1 1787 1 2262 2377 1864 1 2045 1 1825 1 1954 1 1 2410 2855 1 C16 H28 S5 1206 1 2097 1362 1286 4749 1 1 3933 3397 1 1505 5873 1 1 1 1 2100 6844 2228 4345 2089 1 1 3759 3659 1 2617 2257 1 3343 7623 6425 3696 1679 2248 4314 1 3161 1 1 2182 1 1 1968 C19 H28 N2 O2 S2 1406 2102 2520 2112 2256 2749 2059 1 1 1269 1289 2279 2822 2400 4139 2380 2264 2180 1 2103 1735 1 2424 1 1729 1887 1534 1592 2139 1 1868 2340 2117 2195 2005 2309 2210 2243 2505 1641 1 1964 1 1 2009 C19 H20 N6 O3 1609 6788 3057 7378 6780 3936 4933 4999 4730 1898 2116 4269 3642 6534 2806 1 6938 6826 6366 6531 3062 4781 1 4709 2304 5495 5001 3148 2257 4522 6885 4142 6461 6129 5850 6955 4808 6494 4386 6694 4982 5013 5026 4816 3110 C11 H8 Cl2 N2 O S4 1953 1591 1 2427 1 1239 1689 1896 1881 1884 2256 2070 1822 3317 2137 1856 3571 1 1 1952 1 1576 1989 2340 1819 2008 2253 2726 1567 1819 1849 1 1766 1695 1707 2018 1 2306 2402 1669 1751 1961 1957 1857 1894 C13 H14 N6 O2 S3 1541 1 1 1167 1 1633 1010 1 1137 1079 1245 1050 1445 1088 1097 1379 1 1 1409 1 1 1109 1389 1573 1 1 1122 1 1 1 1 1282 1 1252 1405 1406 1 1105 1 1081 1 1 1138 1058 1 Fenoterol sulfate 14031 14205 8778 9662 8749 11517 12324 13832 11019 7252 16543 15357 11164 12149 24842 11911 12658 7107 8821 9402 11967 9438 13686 10784 19257 12785 15230 8514 8395 18047 16537 13863 17457 13405 11856 8809 10431 7724 11917 13976 20439 10083 11452 15516 18889 C27 H29 N O 3716 3460 1891 2207 1988 2376 2244 3852 3166 3955 3030 2799 2842 3570 3292 2493 2495 2782 3064 3292 4428 4434 4547 3784 4234 4032 3370 3722 3008 3263 2767 3491 2948 2791 2921 2609 2757 2552 2680 2287 3606 3604 3894 3507 4248 C22 H12 N2 O5 3136 2973 2393 5054 4473 6182 3230 3862 2857 12179 3106 6341 5889 2965 3602 7891 4033 2001 6668 2037 3695 2292 4679 2898 1680 4518 2952 1933 3546 2661 3454 2576 2063 2938 7214 5025 4172 3443 6369 6449 2421 1658 3534 2178 3236 C11 H12 Cl2 N2 O3 S3 1 1956 1 1 1 1 1 1 1 2616 1 1 1 1 1 1992 2247 1 1 1 1 2488 1811 1516 1792 2620 1 1 2182 2349 1 1 2092 1 2116 1 1 1 1675 1 1 1 1893 1 1852 C12 H2 O15 14270 12955 14297 13155 23026 16062 13832 14279 14371 13486 23535 13624 13305 13074 12899 23058 12662 14502 13826 14640 25311 13208 12955 14889 15819 13703 12531 15290 14535 13493 25518 24894 24536 15235 13033 14532 23454 24819 14943 16143 14356 13790 25374 14393 14486 C8 H14 Cl2 O7 S3 1985 1842 1753 1804 1731 1 1849 2487 1 1499 2163 1440 1 1952 2189 1975 1486 1 1482 1872 1942 1907 2080 2155 1902 1809 2625 1697 1822 1 1742 1 1420 1 1547 1 1 1452 1 1 1588 2035 2499 2068 2308 Asn Gln Gln 2272 1377 1 1 1 1 1 1957 1185 2200 1789 2462 2203 1380 1229 1955 1 2302 1434 1577 1842 3518 1671 1656 2844 1914 2506 2894 2445 2928 1785 1 1930 1514 1209 1 1 1665 1003 1509 2222 1417 1654 2178 2630 C8 H16 Cl2 O5 S4 2255 1938 2176 1961 1 1978 1801 2368 2311 1918 2421 2033 2089 1689 2582 2347 1 1777 1797 2121 2403 2415 2192 3026 2281 2153 2786 2282 2028 2499 2031 1839 2023 1 2001 2078 1771 1980 1838 1952 2106 2403 2192 2496 2201 C17 H12 O11 2717 3426 1216 4378 1 1 1 1 1262 1 1 1 1 1687 1288 1 1 1 4672 1 1 3182 1932 4463 1 2648 1539 1 1376 1 1790 4020 1 1 1 2878 3360 2997 1 1 1396 2302 4861 2937 1792 Ala Phe Arg 2087 3000 3962 3530 3187 3385 3789 2202 2477 2251 2328 2858 2723 2552 2727 2509 2969 3067 2992 2767 1893 2414 1691 1991 2001 2913 2366 1 2240 1 2316 2802 2550 2585 2149 3559 4091 3359 3054 2832 2149 1849 2153 2517 2536 C13 H21 Cl2 N7 O3 2344 1 1911 1 1 1 1899 1315 2264 1548 2949 1 2800 1 2654 1 2585 1 2398 1 2202 1 1 2331 1 1052 1 1 1 1 1443 3253 1 1636 1 1 1234 1 1 1144 1 1 1 1543 1 C18 H15 Cl N8 O 4632 1608 3207 2282 1436 1143 3485 3220 5438 3628 6015 1 6226 2410 4859 1 7763 1639 5863 1 4414 1004 1 6251 2021 3460 2903 1616 1 1 2998 9061 2619 4698 1803 1424 3571 1155 1 3010 1 1 1033 3797 1217 C15 H23 Cl N10 O 1 1 2005 1 1826 1850 1847 1 1 1 1 2216 2147 1840 1 2900 1932 1909 1845 1686 1275 1 1 1 1 1860 1 1567 1 1894 2073 1018 2259 1863 1528 1862 1777 2200 1 2221 1 1554 1 1658 1447 C20 H22 N6 O3 5629 5575 7830 8311 6944 4987 8355 4505 1 5568 6133 4962 4440 5067 7750 4770 1 7493 7902 6341 3127 1 2354 5864 1 2972 6784 5264 6417 4919 5416 5130 7252 8387 2113 2944 7458 8505 6918 8518 3671 4192 5586 2269 6193 C14 H11 Cl N4 S4 1797 1 1 1 1 1408 1 1 1611 1502 1994 1 1 1 1994 1812 1 1894 1 1480 1544 1812 1771 1934 1755 1720 2130 1768 1 1885 1537 1 1 1909 1448 1 1 1 1630 1 1584 1847 2095 1758 1 C5 H3 Cl3 N2 O3 S5 7166 9502 6226 6735 6811 6328 6922 7757 10825 8834 6820 7435 6632 6982 7424 6881 6646 6768 6657 6852 7645 8008 9174 12927 13719 7740 9063 6978 11780 13293 11328 6880 7303 8870 7623 6262 6465 6350 7121 6504 11729 15061 10964 7731 7091 C19 H4 N2 O S4 8767 11201 6994 8617 8448 7668 9089 8809 13481 11376 12805 15115 12873 12554 15312 8247 9687 6945 7410 6712 8439 9519 17285 11176 5457 9457 9284 6827 8710 9780 9423 9996 11881 7893 10355 8063 5282 6758 4899 8094 9650 10878 12472 12172 10764 C19 H21 Cl N4 S2 1 1742 3686 1744 4058 4289 4535 1 1 5032 1 1908 4035 3288 3731 1487 4641 3292 5539 1699 4253 3460 2294 5008 4222 4751 4125 1 2243 2182 1 1 1 1 1 1952 2410 2459 2019 2272 1 3393 1 3897 1296 C14 H36 N12 O2 2017 1600 1501 1 1635 1888 1609 1641 1650 1710 1677 1874 1551 1796 1795 1653 1558 1115 1508 1871 1802 1717 1748 1667 1838 1663 1 1800 1936 1575 1629 2219 1746 1 1972 1 1789 1744 2488 1640 1730 1 1696 2180 1 C9 H Cl3 O4 S4 11408 11352 10854 9769 9724 10761 10404 12266 11598 11806 12821 11274 13934 11789 12287 10950 11320 10946 10814 11095 12128 13878 11334 11380 11411 12152 12439 11083 12059 13345 11477 11654 12391 11688 13019 10418 10870 10501 10703 10240 11537 11968 11960 12035 11584 C14 H18 N2 O6 S3 3774 5767 3845 5757 3707 2975 3991 3525 2984 2258 2908 3228 4087 4568 3093 6490 2593 6663 6867 2724 1972 6394 4403 6639 2859 5203 4687 2197 5040 2977 3332 6570 3420 3845 2197 4487 6181 5715 3841 5530 3162 5328 7916 5637 4325 Met Glu Lys 11144 11126 8068 7768 8617 8933 8628 11411 10583 11699 11291 9943 9735 9359 10221 8795 10688 10392 9912 9099 12565 11044 12013 11610 12272 11185 11710 10722 10886 10883 11090 10293 9978 10745 10494 8302 9940 9293 9396 9052 10524 11811 11671 11507 13230 C28 H25 N O2 1126 1411 2317 1964 1863 2027 2076 1 1164 1 1255 1517 1295 1668 1540 1549 1696 1716 1651 1842 1 1047 1 1115 1 1488 1261 1397 1268 1089 1286 1398 1344 1351 1487 2059 1599 1975 1909 1695 1092 1033 1251 1 1123 C16 H33 Cl N6 S2 2242 1 3736 3227 3476 3799 1994 1 2997 1 1 1402 2965 2044 3351 3368 3220 1 4269 3818 3393 1 2651 1 2008 2488 2235 1 2000 1 1 2880 3385 1 2381 3774 1 2788 3084 3165 1851 1 2308 2947 1728 C7 H Cl3 N2 O2 S5 2495 1 2439 3626 2220 2704 4263 2709 2910 3045 2606 2330 2451 1 3103 2504 2605 2394 2529 2607 3494 2891 3088 2819 2847 2603 2775 2570 2702 2753 2465 2573 2361 2708 3232 2216 2377 2463 2443 2539 2898 1 2626 2934 2728 C25 H30 Cl N S 1345 1093 1 1 1 1 1 1015 1010 1 1157 1268 1270 1175 1080 1 1 1 1 1 1 1 2266 1 1 1 1 1 1 1 1190 1 1 2148 1085 1 1 1 1 1 1152 1116 1 1091 1 C5 H9 Cl3 O5 S5 10369 9600 8949 8787 9062 8907 9197 9374 9332 9877 9960 1 9884 10348 9993 1 9066 1 1 8757 10167 10629 9871 9823 10143 10043 9963 10403 10089 10278 10153 10043 9701 10366 10780 8684 9523 9164 9353 9686 9947 10596 9532 10397 10303 C30 H41 N 2146 2119 2292 2525 2356 2596 2908 2414 2348 1866 1813 2496 2364 2383 2716 2161 2331 2340 2129 2264 1953 1753 1830 2465 1745 2121 1855 2104 2380 2223 2685 2027 2359 2535 2114 2430 2650 2252 2418 2549 1955 1920 2074 1969 2073 C14 H2 Cl2 O S5 13243 12514 10921 10798 11113 12136 11781 13234 12410 20502 12209 12194 13148 13001 13593 11638 11996 12042 12075 12269 13388 13697 13167 12898 13179 13850 13252 12963 12327 13173 18621 13179 13015 13557 13458 11685 12224 12038 12189 11596 12632 13524 13267 13227 20334 C8 H Cl3 N4 O2 S4 6847 6599 5677 5574 5477 6192 6216 6706 6486 1 6866 6466 6670 1 6844 6061 6002 6018 6123 6459 6851 7085 7049 6566 6556 7208 6942 6830 6988 6716 1 6633 7086 7306 7028 6167 5927 6002 6317 6185 6619 6723 6505 6836 1 C8 H Cl O8 S5 2050 1924 1744 2022 1764 1765 1918 2446 2364 2289 2076 2284 2002 2269 2681 2065 1930 1873 1909 2098 2356 2540 2346 2268 2261 2083 2222 1935 1 1 2356 2296 2053 2211 2281 1935 1884 1897 1 1966 2010 2459 2174 2163 2356 C25 H27 N O5 6165 4609 4439 4885 4474 4200 4532 6465 6518 6617 6845 5023 4597 4663 3897 4334 4938 4885 4444 4730 6963 7275 6723 6667 7376 6633 6488 6735 6500 6886 4173 4673 4695 6659 6755 4319 4786 4763 4589 4583 6926 6688 6071 6688 6641 C10 H11 Cl O8 S4 1637 1750 1 1600 1352 1 1 1 1803 1653 1948 1979 1 1608 1 1 1 1 1 1 1 2237 2301 1502 1 1 1890 1543 1 1 1733 1 1 1 1955 1 1 1 1 1 1 1 1 2360 1753 C6 H10 Cl2 O7 S5 12181 11205 10553 9863 9993 11079 10934 13049 11965 12003 11565 11401 11485 11090 11568 11863 11768 11243 10786 12120 12023 11477 11329 11515 11610 12596 1 12182 11851 12392 23845 12041 12521 12802 11083 11177 11067 10972 11534 10839 11641 11476 11179 12389 11328 beta-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl 5450 5343 1 1 6716 2678 2598 1570 1698 3593 5516 7021 6792 2619 4770 7258 1 8181 2525 8389 5919 5762 6366 2191 2279 3731 6092 3516 5603 5940 2887 7829 5191 7552 3597 6807 2327 2438 2268 2284 1 5412 2245 3546 1881 beta-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl - 10.241287 1 3708 6028 6484 1865 6493 2834 3678 1 1865 1 2418 2312 5452 2480 2336 6981 2392 1859 2003 1 1751 1968 3920 1850 2206 2341 2182 1884 1805 5093 2743 2897 2422 3356 2253 6314 6616 7077 7288 5152 1662 3397 1128 4006 C15 H3 Cl O3 S5 11664 1 1 1 1 1 1 12482 11430 13191 12048 1 1 6796 1 1 5637 1 1 1 11840 1 11336 11881 12203 6480 11867 11680 11620 12282 1 11788 11879 12173 7323 1 1 1 1 1 11925 11433 11864 1 7002 C11 H3 Cl O8 S4 1 11197 10625 10236 10530 11127 10347 1 1 1 1 11670 11860 5272 12076 10949 5058 11107 10518 11867 1 4897 1 1 1 5542 1 1 1 1 1 1 1 1 4991 10798 10674 11239 11414 11012 1 1 1 12139 5174 C21 H16 Cl2 N4 O2 2592 1295 2379 2137 1 1 1 1619 2293 4023 2693 1 1840 2381 1808 2110 1924 2080 3057 1673 1927 1876 1584 2190 2243 2747 1808 2039 1398 1624 1865 2789 1958 3179 1997 1 1 1158 1427 1416 1226 2827 1725 1856 1359 C7 H3 Cl3 N2 O9 S2 2064 4847 4391 4585 4691 4656 4573 5631 5396 5102 1 1 4802 4791 3380 4756 4199 4661 4635 4621 5341 4724 4944 5069 5145 5522 5215 4738 4980 5402 4540 4835 4528 1 4858 4031 4593 4740 4173 4726 5367 5460 5400 5440 4443 C12 H28 N8 O S4 8614 5339 4934 1814 5196 9244 6581 5784 7065 3245 5448 1 5949 5071 5898 4518 5845 4416 11584 4856 4988 6936 4423 4972 6609 6327 8559 6047 1 4872 1 5519 10366 10793 4177 4965 5215 1949 7695 2410 1 12752 4092 6873 1 C15 H Cl3 O3 S3 1 1992 1 1 1464 1711 1696 1688 1 1977 1800 1752 1 1543 1812 1 1847 1654 1 1 2103 2082 2122 2148 1620 2497 2028 1947 3112 2115 1719 1894 1 1819 1797 1575 1 1 1 1936 2039 1808 2384 2228 2486 C25 H22 N2 O5 3894 4687 6162 5728 6087 5888 5379 3723 3782 3815 4120 5219 4587 4517 4645 5796 5138 4852 4812 5054 3528 3621 2925 3017 3500 4441 4442 4069 4035 3876 4266 4717 3617 4555 4636 5453 5308 5641 5538 5276 2954 3550 3771 3244 3281 C11 H4 N4 O11 S2 6235 6081 5617 5448 5280 4797 4588 6495 6614 6397 5600 5856 5682 6254 6114 5630 4815 5080 5646 5683 6420 6719 5852 6275 4997 6265 6642 5803 6446 6067 5820 6256 6370 6114 6564 4959 5284 5644 4909 5207 6601 6760 5192 6075 6304 6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide 1 2805 1328 3051 1678 2956 1661 1758 1 1 1 3306 2257 3474 2150 1 1 3516 2876 3668 1105 1 1 1 1 2929 1 1 1 1 4246 1891 2324 2152 1 3573 3373 2397 3476 1660 1 1 1840 1 1 C9 H4 Cl2 N2 O10 S2 12780 6975 10840 4145 6625 21169 1 1 7314 1 11541 1 1 11671 11850 1 1 1 10760 11746 1 11845 11997 8485 22674 11711 10919 7398 1 16994 22669 11887 11310 17717 6830 10590 6776 10979 21389 4481 11552 5204 1 11791 11864 C11 H5 Cl N4 O3 S5 10080 9304 4603 8290 8912 1 4655 4420 4205 4481 4839 9843 4992 5126 5461 4363 4361 4901 1 4387 1 4145 4505 4537 1 4806 4278 4600 9512 5201 1 4760 4082 5358 4363 5344 4418 1 1 9167 1 9557 4737 1 9836 C10 H9 Cl3 N2 O3 S4 4178 3384 3948 3670 3708 3568 3770 4244 4312 3887 4467 4009 4088 3722 4287 3432 3637 3806 3820 3429 4382 4189 4255 5297 4636 4186 4416 4567 3867 5006 4140 4042 3827 4614 4173 4260 3472 3436 3650 3301 3846 4299 5269 4240 3651 C15 H4 Cl2 N4 S4 1 1 1 1782 1508 1668 1370 1600 1884 2038 1 1930 1499 1840 1775 1818 1681 1672 1559 1758 1669 1667 2207 1 1 1560 1 1542 1559 1 1781 1 1 1 1532 1520 1327 1 1608 1569 1689 1813 1 1781 1873 Trp Pro His - 10.745563 7219 1 1 1 1 1 1 1698 6595 2095 1340 1 1 1 1 2500 1 1962 1 1 1 1862 2194 1185 1813 1812 1501 2751 6892 1435 1 1 3463 1 2214 1 1 1 1785 1 1 2590 2270 1357 3136 Pro His Trp 1 1566 1600 1973 1 1742 1626 1 1 1690 1 1651 1587 2189 1 1944 1 1687 2014 7596 1 1735 1 1 1 1841 1755 1 1 2444 1717 1506 1444 1 1 1633 1895 3590 1519 2216 1 1764 1660 1870 1867 Trp Pro His 1 8301 3284 4171 6965 5592 7016 3777 1 1564 3363 6779 6138 5444 8129 5269 7546 6214 7936 1 6320 4372 4263 4912 4384 5647 6815 3917 1 4940 7245 8189 4465 8338 5767 6629 7000 3677 5699 7495 4596 3633 3723 5478 3257 C13 H6 Cl2 O5 S4 3405 3266 3137 2337 2444 2279 2403 3675 2806 2360 4086 3092 2759 2618 1 2883 1 3454 2695 2818 2798 2655 2488 4205 3345 2649 3154 2578 2377 2959 2954 2563 2634 2752 2783 1 2880 2979 1 1190 2826 1 3774 2901 2702 C28 H18 N4 O2 3368 1864 1976 2237 1 1 2226 1699 1522 1904 2733 1583 1 1168 3722 1547 1870 2374 2952 1 2318 1 1073 1877 1 1691 1138 1753 1 1 1 1 1851 1579 1574 1740 2069 1 1 1811 2177 1 1 2458 1 C8 H11 Cl3 N4 O5 S3 3504 2661 1 2284 2313 2717 3381 3276 1 1 1 3275 1 3002 3099 3250 1 3215 2481 1 1 3524 3363 2673 1 3784 3337 2970 2895 3240 2853 1 1 1 3325 1 1 2992 2884 1 2656 2892 2953 3423 2854 C10 H5 Cl N2 O12 S2 12069 11978 12307 8023 11696 8132 8200 12272 12714 12295 12800 8135 12709 11936 11170 8212 8400 8657 9103 9015 8947 8676 11373 13207 9939 12100 8049 13240 8537 8310 12569 1 12598 8867 8414 14066 12549 12186 8405 8709 12801 12345 8219 8865 8738 C17 H3 Cl N2 O5 S3 2320 1591 1919 1 1889 2034 1722 2093 1791 2275 2408 1760 2166 1 2216 2160 1612 2327 1472 1955 1 1939 2195 1 1955 2162 2429 2290 2145 2135 2035 2104 1741 2309 2348 2112 1756 1822 1595 1 1707 2212 2403 2291 2150 C14 H23 Cl N2 O12 1 1 1119 1518 1 1 1477 1298 1 2740 1510 1 1374 1238 1397 1778 1187 1 1487 1 1 1320 1 1 1 1799 1 1238 1707 1 1262 1 1 1 1520 2307 1201 1345 1138 1345 1559 1033 1201 1 1 clavulone I 2884 2591 3976 2312 3520 4241 4281 2759 1144 3595 1 3977 3519 3048 2976 2898 4101 1664 3947 1 1 1 2563 1 1 3143 4044 4121 3370 2731 2139 4165 3064 4501 4207 3206 1 3109 2229 2114 2790 1968 2062 2420 2334 C12 H5 Cl N4 O5 S4 1856 1956 2039 1 1 1653 1706 2071 1699 1612 1657 1887 1739 2422 2397 1600 1651 1443 1 1852 2016 1679 1945 2127 1829 2134 2376 2036 1776 2042 1913 1457 2033 1857 1953 1776 1436 1172 1594 1282 1671 1907 2357 1703 1615 C14 H8 O9 S4 2108 2047 1684 1934 1861 1 1968 1993 2446 2178 2447 2962 1866 1886 1 1868 1838 1787 1770 1630 2135 1911 2552 2031 1413 1995 1793 1827 1920 1999 2001 2309 2133 1887 1 2160 1443 1 1706 1925 1990 2233 2159 2119 2632 C12 H6 N2 O15 S 71889 74265 74232 72627 67460 70051 68860 56856 85481 70687 54809 16510 75970 71562 73219 60904 52597 57854 59826 55631 60187 59953 59700 60914 71506 71534 66669 51045 70869 69503 71517 69353 81373 71340 71728 67580 70116 74565 77593 59328 48267 66820 63456 60041 62157 C23 H50 N2 S3 8920 7727 8154 7883 7839 8466 8319 8047 8298 8169 9036 8395 9292 7971 7905 9050 7751 8244 7207 8395 8856 7608 9255 8353 7965 7940 8506 7549 7313 8390 10019 7673 10315 9016 8493 9283 8821 6948 7989 7971 8998 7993 7463 9972 9829 2H-Indol-2-one, 4-[2-(dipropylamino)ethyl]-1,3-dihydro-7-hydroxy- glucuronide 1 2436 1 1 2432 1990 1 2437 2921 2074 2196 2465 2068 1722 2428 2631 2455 3598 2613 1365 2596 1887 2606 3063 2631 2745 2210 1 2680 2481 1 1563 3544 1 2210 1658 1 1 1 1962 2806 2733 1721 2705 2619 C19 H2 O12 S 11308 11082 11568 10713 12804 12055 11727 12053 10756 10147 12764 10448 10590 10647 9929 12798 11816 12769 11393 12070 13738 11074 9058 12751 12555 10768 11146 11415 11648 10887 13343 14274 13221 12056 1 12204 11373 14965 12853 12371 12735 13718 12695 11351 12046 8-hydroxymianserin glucuronide 1 1422 1101 1357 1290 1134 1495 1842 1 2826 1397 1502 3633 1490 1737 3493 2097 1 2024 1213 2999 1546 4495 2036 1 1920 1406 1434 1365 1314 1499 1240 1038 1293 4292 1927 1399 1234 1475 2083 2340 1648 1767 1 1821 C17 H11 Cl O5 S4 1 1 1262 1364 1 1463 1525 1369 1 1 1498 1485 1366 1602 1 1400 1 1 1636 1497 1455 1 1 1 1 1 1 1 1 1731 1 1470 1 1600 1 1330 1 1360 1523 1 1 1 1500 1 1 C7 H Cl3 O7 S5 8770 8068 7615 7567 7473 7939 7572 8258 8067 10796 7718 7686 1 8215 1 7917 7769 7555 7393 7845 1 1 7913 9639 8019 1 9928 8039 7759 8212 7565 7958 7712 8607 1 7034 7691 7462 7682 7089 1 8672 7982 8328 8163 C34 H22 O2 1 2028 2808 2421 3171 1011 3396 1685 1 1 1 3196 1 2376 1 1 1 1 1 1 1 1 1 1 1 3541 1 1 1 1 1 2792 1977 3566 1 1 1 1 1 1 1 1 1 1 1 C8 H2 Cl2 O9 S5 9990 9551 9651 9311 9043 9244 9405 10710 10374 1 9961 9737 10309 10214 10451 9665 10192 1 9653 10575 1 10778 1 10369 1 1 10637 1 1 10640 1 1 10493 11290 11092 8781 9936 1 9421 9671 9836 11986 10252 1 10661 C11 H Cl3 N2 O3 S5 17004 15935 14929 14711 15124 14779 25641 27813 27664 16570 15877 26666 27015 16139 16429 15626 26347 25890 14988 15859 27929 16905 27090 15379 16159 29042 16918 16212 16099 16287 26872 15676 16328 17021 17311 15258 14895 15986 26717 15608 15687 16246 27047 27423 15960 C7 H3 Cl3 N2 O6 S5 10672 10032 10100 9577 9356 10768 1 1 1 11501 10958 1 1 11505 11215 10264 1 1 10532 11091 1 11478 1 10676 11073 1 11065 11286 10872 11218 1 10574 10482 11250 11527 9912 10058 10078 1 9758 11010 11269 1 1 10939 C10 H Cl3 O12 S2 36197 10822 10845 10051 10345 10910 10968 11746 11517 35406 11533 10514 11367 11309 11708 10299 10716 10606 10340 10655 11653 11445 11208 10951 11582 12205 11284 12061 10822 11826 11145 10450 11081 11606 12176 9858 10896 11255 11704 10738 10879 11724 10834 11357 11044 C12 H2 Cl2 N2 O5 S5 1 21777 14177 13919 20871 13604 21737 23386 13787 1 14224 14077 14647 15026 15742 22661 13931 22428 14112 14149 14975 23595 14375 14686 23476 15292 15025 14787 14660 14886 22040 22748 15847 24656 15090 21157 21574 14135 14537 14303 14150 23518 14500 23484 14970 C9 H Cl3 O13 S2 1 1 7496 7568 1 8022 1 1 8029 1 8191 8264 7716 7870 8544 1 7840 1 7351 6423 8080 1 8303 8163 1 8124 8313 8618 8191 8293 1 1 8422 1 7920 1 1 7789 8065 7982 7783 1 8340 1 8061 C12 H3 Cl3 N2 O3 S5 3513 1 3248 2955 1 3188 3241 3872 3170 3517 3386 3309 3429 3482 3375 3041 3002 3288 3433 1 3317 3187 1 3157 3294 3610 3348 1 3598 3331 2971 3218 3457 3643 3133 3014 3203 3014 2904 1 2740 3188 2923 3474 1 Lys Trp Arg - 12.785133 2012 2836 2441 2594 1445 1826 2036 2086 1725 2281 2834 2467 2523 1429 1 1 2588 2382 2540 2643 2777 2221 3046 2546 2326 2753 2749 2753 2639 2565 2786 2348 2725 2550 2282 2646 2433 1 2729 1860 1577 2589 2954 2712 2303 Lys Trp Arg 1445 1346 1889 1622 2296 1318 1362 1475 2485 1255 1451 1465 1425 2449 2573 2469 1462 1388 1323 1495 1213 1426 1244 1333 1417 1325 1528 1377 1420 1314 1573 1 1552 1537 1 1505 1850 1482 1432 1157 1828 1826 1 1 1551 C23 H45 Cl N6 O S 10291 7611 6739 7049 7091 6403 6949 7891 8236 8672 7877 7571 7832 7728 7816 7751 7275 7420 7310 7028 7938 9389 8334 7820 8517 7587 7628 6900 7341 7963 7123 8122 8092 8444 8166 6602 7735 6964 7304 7491 8510 8375 8703 8479 8049 C8 H Cl3 O10 S4 2460 2157 1907 1 1979 2180 2064 2238 2182 2210 2389 2438 1 2408 2149 2182 2030 2034 1977 2176 2113 2100 2792 1 3332 2400 2141 2774 2252 2317 2396 1 2346 1 2521 2678 2170 1 1 2371 1935 2480 2903 1 2520 C11 H2 Cl2 O14 S2 24244 10523 1 9785 9553 10793 10622 26153 10367 22944 1 10846 11507 5168 11243 11053 4829 4692 10288 11706 11104 10796 22398 11262 11026 11892 11099 23777 22961 1 11016 6485 1 24900 11165 22896 10696 10895 9172 10632 9998 10826 6369 10704 10236 1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol 15359 15963 13071 13830 1339 14984 15757 15218 16014 16001 13947 15390 15560 15904 16202 14330 13170 15302 15593 14246 16786 15933 16695 14604 14771 14389 16000 14448 16750 15748 15554 15177 14944 14910 15343 12388 14611 13664 16489 15460 15729 15021 13877 16138 16654 C13 H3 Cl N2 O7 S5 1 11412 11694 14137 5255 11900 11653 1 1 1 1 14036 14963 1 11591 11799 11127 1 14008 12028 12171 5310 1 5614 13275 12502 5494 1 1 1 11902 11803 1 1 7975 1 11487 12030 11504 11855 11950 20202 1 5859 5227 C14 H2 Cl2 O10 S3 7951 4671 4773 4149 4162 4217 7072 5195 2337 2959 1 4534 5219 4845 5110 1 2558 4611 4039 4114 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1 7216 C16 H Cl3 N2 O12 S5 13913 1 1 1 1 6636 12824 14175 12909 7010 6926 16566 1 3150 1 1 13630 6877 1 13003 6257 3630 3392 9890 13161 7561 7065 13935 13420 13254 13814 13313 13592 10961 10207 1 13431 1 13338 12704 6466 13717 6592 3057 10572 C16 H Cl3 O14 S5 4110 1 2056 3387 3455 1917 1 1 1 2125 3678 1 1892 1 1 1 1 1840 1606 3795 1138 1 3770 3621 3855 1 1 4003 2545 1 3800 1995 1 2160 1 1 3605 3322 1 1 2114 4011 1 1397 4010 C50 H38 N2 O 1 1 1253 1344 1 1166 1 1 1 1 1 1 1324 1093 1113 1 1 1 1 1543 1 1 1 1 1072 1 1151 1219 1 1 1 1281 1207 1 1 1324 1181 1 1138 1254 1 1 1099 1 1 C47 H70 Cl N 3530 2262 1 1 3629 5679 1928 1 3224 3215 1 6917 3018 3291 1867 4105 1 2892 1 1 1 1 2323 3234 3434 2299 5485 1 3051 3408 1 3481 3174 2457 8094 1 2931 1 3271 1 1 4907 2832 1 2211 C26 H Cl3 N2 O5 S5 2544 2416 2730 2850 1 3379 2876 2400 6393 2582 1 1 1 2542 7061 1 2059 2468 2571 1 1 1 2792 1 1 1 1 2516 3088 1 3374 1 3089 2869 1 1 6427 2793 1 1338 1 7955 2981 2652 1 C22 H6 O26 3473 3223 1 1 3627 3653 3524 1950 5353 2836 2103 1 4525 3732 3514 2779 1730 2133 1 1970 1974 2083 1925 2269 2686 2911 2712 1726 3066 2981 3072 3162 4663 3018 3358 3567 4012 4018 4980 2093 1450 2664 2565 2158 2845 C40 H78 Cl N O3 S 1 2841 7579 1 10112 7207 1 7839 3926 1 1 10652 1 3346 8162 7802 1 7262 5945 7497 1 5660 1 1 3560 8220 11467 1 1 8033 1 8001 3806 3207 4421 6897 1 1 7077 1 1 7399 8727 3601 8265 C16 H7 Cl3 O14 S5 5036 6738 1863 1597 1647 1604 1721 3105 1 2942 3240 1612 1 1 1 1427 1562 1 1 1507 1 2108 4124 8969 1 3837 7877 1 4884 3303 7860 3246 3254 1 1 1 1 1 1 1 3170 1 4610 2938 1 C18 H2 Cl2 O17 S4 1 1 4971 2797 1 3181 3084 1 1 1 1 2879 4801 4474 1 3103 2909 5154 3471 7331 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4634 1 4614 5340 7413 1 1 1 1 1 C17 H Cl3 N2 O14 S4 4997 1529 1341 1228 1 1 1 1 3313 3590 1839 1285 1787 1662 1 1566 1 1 1 1 2916 1 1 1 1 1 1 1759 3464 1299 1 2127 3561 1 1679 1 1 1 1669 1458 1 3684 1280 1175 1285 C41 H74 Cl N3 O3 2408 4985 5764 1 1 2374 4299 2620 3000 5457 2442 1 2820 1 2815 2252 1 1121 2475 2554 1 2372 2739 4179 3019 1 1 5131 2641 1 2831 8554 1 2377 3048 1667 3912 1 1 1 2648 9042 2814 2514 5267 C42 H79 Cl2 N3 13614 2380 1 15438 1 1 1 8453 13152 14547 7374 1 1 1 1 12157 12440 12264 1 1 3159 3528 9525 12939 3824 9404 3416 13776 1 1 1 1 2879 3159 1 2210 1 1 1 1 13934 1 1 1 13762 C18 H3 Cl3 N6 O10 S4 1 1 2839 2803 1 2767 1 1 1 1 1 1 2598 1 1 3063 2531 2242 2519 2937 1 2323 1 2340 5960 2490 1 1 1 2531 1 2908 1 2336 1 2848 1 1 2560 1 1 1 2203 2524 1 C19 H3 Cl O19 S4 1 4647 1 2563 1 2441 2383 1 2694 3417 3100 2422 1 2518 1 1 2306 2259 2425 2425 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2116 3047 1 1 1 2440 1 1 4208 2380 1 C21 H50 N8 O18 3363 1 3651 1 1 1 3599 4760 5338 3101 1 4261 4753 4436 1 3748 2789 1 1 1 3819 5260 3822 5698 3047 3331 3946 1 4405 1 4356 4458 3905 4013 3836 1 3632 4204 1 1 3846 1 5244 4372 2254 C39 H74 N8 O3 1737 1215 1 1 1 1766 1692 1 1555 1 1746 1977 1 1845 1709 1702 1 1938 1709 1 1654 2009 1620 2263 2251 1654 1274 1813 1655 1557 1 1319 1 1806 1665 1 1 1902 1 1875 1 1 1 1 2396 C36 H79 Cl2 N9 1 9939 1 1 1 1 1 11050 3713 5700 4142 11979 13106 1 1 1 1 1 1 1 1 10103 9694 1 4744 10771 12572 5209 10246 1 9592 5088 4949 1 12164 1 1 1 1 1 5258 5736 5507 1 5933 C24 H48 N14 O9 S 4154 5280 1 1 3720 1 1 4290 3501 4049 3352 3253 4301 4541 4833 3796 3335 4153 3703 1 4298 3892 4662 2632 3583 3422 3182 4399 3597 3427 3791 5022 4207 4061 3535 1 3129 4179 2772 4056 4474 3825 3713 3965 3151 C45 H78 Cl N3 O 6611 6730 1 3386 1 1 1 4092 1 1 6318 1 1 1 1 1 5885 3914 1 4193 1 7516 4901 1 1 3673 4833 1 6689 1 7543 1 1 7397 4152 1 2723 2414 6692 1 4157 7429 12263 1 7103 C44 H87 Cl2 N O 4486 3910 1 3992 9068 1 10343 3790 1 4713 4286 4395 3805 1 1 4283 4051 4571 3828 10645 1 4669 1 4273 4333 4795 11936 1 4903 4833 9921 3787 3250 4273 5204 1 14084 13293 1 1 1 4177 1 9344 4291 C41 H84 Cl N3 O4 5034 9641 1 4659 1 1 1 5097 4687 5147 5021 5109 5226 1 10094 1 1 1 9091 1 1 13478 4999 10463 9408 5056 1 5146 4697 4618 1 4679 1 5486 4869 1 1 1 1 4273 4810 5101 4286 1 4629 C39 H83 Cl2 N7 3908 1 3011 6242 3577 1 3570 3612 3731 3573 3777 3783 3694 7803 1 3582 3795 1 1 3137 8078 1 7360 1 1 3859 3778 7050 4022 4027 3630 1 3672 8595 3790 3445 1 1 6997 3394 3331 3448 4022 3681 3761 C38 H82 Cl N11 9929 1 9480 6851 4880 1 5814 10884 5337 9837 9909 14258 1 10459 1 5000 1 1 1 1 9159 1 4188 1 4918 14008 11094 10570 9213 1 9859 1 1 1 10212 1 1 1 1 1 1 1 1 9828 9903 C43 H76 N2 O7 1320 1328 1342 1126 1 1 1340 1532 1451 1 1 1526 1 1289 1 1 1270 1 1386 1 1 1477 1230 1750 1 1548 1 1464 1512 1742 1752 1 1460 1 1186 1 1512 1 1 1 1325 1304 1490 1 1404 C34 H68 Cl3 N11 18294 25673 19338 1 4803 1 22316 12933 24141 5621 16066 22050 1 1 1 1 1 18688 1 23726 25590 21132 18585 19354 5002 22293 19979 18591 5510 15203 24174 25026 20772 16657 21841 19181 21698 18416 1 1 21363 12555 20899 11433 19190 Ceramide (d18:1/26:1(17Z)) 4336 7804 1 1 8038 1 3978 4620 3826 4333 1 3859 3980 1249 1154 4004 1 3881 1 7919 3896 4031 4071 6300 4031 9088 1 4113 7966 3490 4009 7276 4146 9302 8404 3104 1 1 4077 1 3611 3853 3928 6549 3998 C38 H35 N13 O4 1721 2099 1 1 1105 1 1 1882 1134 1086 1815 1 1 1 1 1 1 1 1 1 1671 2170 1855 1 1506 1 1618 1650 1767 1428 1 1911 1984 1903 1 1 1 1 1569 1 1257 1364 2033 1538 1 C42 H81 N11 1 1 1 2384 1 2507 1489 1 2818 2578 1 2565 2848 1167 1106 1 1532 1573 2516 1 2593 1 1 1 1 1 1 1 2477 1 1 2251 1 3133 2874 2690 2472 2388 1 1 1 1 1 2982 1 C20 H Cl3 O15 S5 5421 1151 1197 1 1 1 1267 1 3115 1 1 1 1421 1 1 1070 1 1 1 1 2956 1207 2329 1213 1 1040 1 3486 2905 3255 1 1 2940 2140 1262 1 1 1 1 1 1 6429 1140 1 1327 C44 H74 Cl N O4 S 1 2810 3195 6444 3084 5356 3135 1 3055 1 1 1 8237 3470 1 2944 7632 3001 6420 5779 1 3157 3143 2680 1 1 1 1 1 1 1 1 1 3337 6636 1 2597 3101 2935 1 1 1 2970 1 3525 C40 H76 Cl N O7 S 1 2653 1864 1 4618 1 2031 2408 2636 1 2744 2403 1 2671 2316 2015 1 2096 1 1 1 2697 1 2068 2396 2272 4980 1 2395 1 1 2696 1 2419 1 2323 2674 3092 4416 2094 2394 1 2625 1 2146 PROTOVERATRINE A 10823 12292 11072 11117 11232 9706 10559 13572 11799 12490 11428 11383 12143 11916 11531 10919 11311 11000 11171 11609 12407 14610 10879 11793 11982 28088 12080 11079 12276 11872 11341 11705 11863 11930 12130 10152 11534 12931 10856 9965 12394 11590 12116 10805 11241 Tacrolimus metabolite M-IV 9955 1 1 1 4013 1 1 1 15571 4328 16470 1 1 1 1 1 1 1 1 1 16682 11838 1 16912 11846 10647 12029 3981 20623 10413 11115 1 11721 17942 1 9920 1 1 1 1 11481 24346 11301 1 1 GPEtn(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 4071 8065 1 1 8655 8280 1 1 8247 2986 3786 1 7937 1 8465 1 4056 3785 1 1 1 1 1 1 1 3927 13250 1 4225 3627 1 4460 1 1 8558 8119 3485 8285 4238 4266 4329 4380 GPSer(18:1(9Z)/18:2(9Z,12Z))[U] 1 3374 1 3189 3431 3103 3273 1 1 1 3530 6210 3596 2978 7053 6372 1 1 1 3445 7402 3752 1 1 3480 1 1 7849 1 1 1 1 6634 3801 1 10446 3114 6767 1 3139 10607 1 3300 1 1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-(6-[5]-ladderane-hexanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine 743.4958 0.85106486 Mayo_RI 24779538 1-(8-[3]-ladderane-octanoyl-2-(8-[3]-ladderane-octanyl)-sn-glycerol 650.5246 0.85814697 Mayo_RI 24778515 1alpha,25-dihydroxy-11alpha-phenylvitaminD3/1alpha,25-dihydroxy-11alpha-phenylcholecalciferol 492.3633 14.144862 Mayo_RI 9547632 1-Aminocyclopropane-1-carboxylicacid 101.0472 1.0108675 Mayo_RI 1-Hydroxy-2-naphthoicacid 188.0486 1.3266282 Mayo_RI 1-Hydroxy-2-naphthoicacid-1.3924078 188.0489 1.3924078 Mayo_RI 1-Hydroxy-2-naphthoicacid-1.5557164 188.0486 1.5557164 Mayo_RI 1-Hydroxy-2-naphthoicacid-2.9663975 188.0477 2.9663975 Mayo_RI 1-Hydroxy-2-naphthoicacid-3.249221 188.0483 3.249221 Mayo_RI 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyaceticacid 331.9679 0.82679945 Mayo_RI 2,3-Dioxogulonicacid 192.0266 1.2578104 Mayo_RI 2,4-DINITROPHENOL 184.0107 6.6743946 Mayo_RI 7321 2,5-Dimethoxycinnamicacid 208.0734 0.90194654 Mayo_RI 697594 2-Amino-3-hydroxy-5-nitrobenzophenone 258.062 0.9208963 Mayo_RI 2-amino-4'-hydroxy-Propiophenone 165.0781 3.2346947 Mayo_RI 2-Furoicacid 112.0158 1.2533321 Mayo_RI 6919 C01546 2-Furoicacid-1.0400704 112.0152 1.0400704 Mayo_RI 6919 C01546 2-Furoicacid-1.418544 112.0151 1.418544 Mayo_RI 6919 C01546 2H-1-Benzopyran-6-aceticacid,7-hydroxy-8-methoxy-2-oxo- 250.0497 0.944337 Mayo_RI 2H-Indol-2-one,4-[2-(dipropylamino)ethyl]-1,3-dihydro-7-hydroxy-glucuronide 452.2144 11.223877 Mayo_RI 2-Hydroxyethanesulfonate 125.9985 0.8857794 Mayo_RI 7866 C05123 2-Hydroxyethinylestradiol 312.1744 10.128798 Mayo_RI 2-Hydroxyethinylestradiol-10.332443 312.1745 10.332443 Mayo_RI 2-Keto-glutaramicacid 145.0368 1.0136552 Mayo_RI 48 C00940 2-Methyl-3-ketovalericacid 130.0618 3.7412422 Mayo_RI 2-Methyl-3-ketovalericacid-3.9406526 130.0621 3.9406526 Mayo_RI 2-propyl-tridecanoicacid 256.2391 14.144142 Mayo_RI 2-Pyrrolidinone 85.0526 1.1036961 Mayo_RI 12025 C11118 3-Amino-3-(4-hydroxyphenyl)propanoate 181.0733 1.7681946 Mayo_RI 440311 C04368 3-(a-Naphthoxy)lacticacid 232.0721 1.2951748 Mayo_RI 3-Dehydroquinicacid 190.0472 1.6696038 Mayo_RI 439351 C00944 3-Deoxy-D-glycero-D-galacto-2-nonulosonicacid 268.0779 2.9536462 Mayo_RI 10869261 3-(Imidazol-4-yl)-2-oxopropylphosphate 280.0462 1.9228262 Mayo_RI 792 C01267 3-Methylpimelicacid 174.0883 5.046156 Mayo_RI 21510350 3-Methylsubericacid 188.1036 5.7627726 Mayo_RI 12346696 4,4-Bis(p-fluorophenyl)butyricacid 322.1015 0.9878153 Mayo_RI 4,8-dimethyl-dodecanoicacid 228.2081 13.080509 Mayo_RI 4-Amino-7-chloroquinoline 178.0282 3.0833776 Mayo_RI 94711 ,4-Dihydroxyphenylpropionicacid 182.0561 3.7348475 Mayo_RI 192095 C10447 4-Hydroxytacrine 214.1084 4.8963957 Mayo_RI 4-Methylumbelliferylbeta-D-glucuronide 352.0788 0.899474 Mayo_RI 5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl-Pentanoicacid(GemfibrozilM4) 266.1541 9.645396 Mayo_RI 5,6-Dihydrouridine 246.0835 1.2630919 Mayo_RI 94312 6,7-DICHLORO-3-HYDROXY-2-QUINOXALINECARBOXYLICACID 257.9602 0.7754543 Mayo_RI 3018579 6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,20-dione16,17-acetonide 432.2166 10.138177 Mayo_RI 6-Hydroxynicotinicacid 139.0261 6.1899753 Mayo_RI 72924 C01020 6-Methoxy-2-naphthylaceticacid 216.0775 3.2802277 Mayo_RI 10398394 7-hydroxy-10E,16-heptadecadien-8-ynoicacid 278.1846 11.999046 Mayo_RI 5312811 8-hydroxymianseringlucuronide 456.1916 3.2341685 Mayo_RI 9(S)-HODE-d4 300.2618 12.079377 Mayo_RI 53394393 Acetazolamide 221.9889 0.8871066 Mayo_RI 1986 C06805 Acetoaceticacid 102.0318 0.90567994 Mayo_RI 96 C00164 Acetoaceticacid-1.2563984 102.0311 1.2563984 Mayo_RI 96 C00164 Acetoin 88.0524 3.235284 Mayo_RI 439314 C00810 Acetoin-3.5720763 88.052 3.5720763 Mayo_RI 439314 C00810 Acetylaminodantrolene 326.099 0.9123739 Mayo_RI Acipimox 154.037 1.2332973 Mayo_RI 39880 a-hydroxybutyrate 104.047 2.6810246 Mayo_RI a-hydroxyisovalerate 118.0623 3.247896 Mayo_RI a-hydroxyisovalerate-3.5743096 118.062 3.5743096 Mayo_RI AlaPheArg 392.2167 14.143961 Mayo_RI alpha-hydroxyisobutyrate 104.0468 2.2812312 Mayo_RI alpha-hydroxyisobutyrate-1.2596271 104.0469 1.2596271 Mayo_RI alpha-hydroxyisobutyrate-2.5388858 104.0469 2.5388858 Mayo_RI altretamine 210.1598 8.053266 Mayo_RI 2123 ANABASAMINE 313.1802 13.078866 Mayo_RI 161313 Arginine 174.1114 0.8697559 Mayo_RI 6322 C00062 AsnGlnGln 388.1669 5.6766734 Mayo_RI AspAsp 248.0663 0.9521884 Mayo_RI AspAsp-0.9946096 248.0669 0.9946096 Mayo_RI AspGlu 262.0801 1.0007945 Mayo_RI Atovaquone 366.1025 0.9138949 Mayo_RI 74989 C06835 BENZANTHRONE 230.0739 2.5236125 Mayo_RI BENZANTHRONE-2.6784797 230.0759 2.6784797 Mayo_RI BENZANTHRONE-3.2888675 230.0746 3.2888675 Mayo_RI BENZANTHRONE-3.462548 230.0738 3.462548 Mayo_RI BENZANTHRONE-3.5734656 230.0749 3.5734656 Mayo_RI BENZANTHRONE-3.7885036 230.0745 3.7885036 Mayo_RI beta-Alanine 89.0475 0.87303925 Mayo_RI 239 C00099 beta-Alanine-0.95868075 89.0478 0.95868075 Mayo_RI 239 C00099 beta-Alanine-2.1040177 89.0475 2.1040177 Mayo_RI 239 C00099 beta-D-Glucopyranosiduronicacid,2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl 424.1868 10.1643095 Mayo_RI beta-D-Glucopyranosiduronicacid,2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl-10.241287 424.1874 10.241287 Mayo_RI beta-hydroxybutyrate 118.0623 3.4044995 Mayo_RI 441 b-Glucose 180.0634 3.7114253 Mayo_RI 64689 C00221 Biotinamide 243.1057 2.3030474 Mayo_RI 83831 C01893 Bromopyruvicacid 165.928 0.8256496 Mayo_RI 70684 B-ureidoisobutyricacid 146.0691 0.8730234 Mayo_RI Ceramide(d18:1/26:1(17Z)) 735.6736 0.8280088 Mayo_RI 5283565 C00195 Cer(d18:0/18:0) 627.5835 0.8430583 Mayo_RI 5283573 CerP(d18:1/22:0) 701.5673 0.8424859 Mayo_RI 5283585 Chloralhydrate 163.9197 0.83854544 Mayo_RI 2707 C06899 Chlorogenicacid 354.0946 0.9023574 Mayo_RI 1794427 C00852 Cilastatin 358.155 3.2344387 Mayo_RI 6435415 C01675 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylicacid 234.0546 0.9441556 Mayo_RI cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylicacid-0.9427811 234.0539 0.9427811 Mayo_RI cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylicacid-1.3130308 234.0512 1.3130308 Mayo_RI Citraconicacid 130.0257 1.0285413 Mayo_RI 643798 C02226 clavuloneI 446.2321 10.676037 Mayo_RI 5282264 Creatine 131.0689 0.95314735 Mayo_RI 586 C00300 Creatinine 113.0585 0.9702255 Mayo_RI 588 C00791 cysteine 167.0249 1.010082 Mayo_RI 60960 D1-2-Hydroxymethylethisterone 340.2054 11.180433 Mayo_RI D1-2-Hydroxymethylethisterone-11.336955 340.2055 11.336955 Mayo_RI D1-2-Hydroxymethylethisterone-11.481426 340.2027 11.481426 Mayo_RI D-Biotin 244.0898 4.5067873 Mayo_RI 171548 C00120 Dehydroascorbicacid 174.0161 1.258288 Mayo_RI 210328 C00425 Deoxyribose 134.0568 1.2875857 Mayo_RI 9828112 C01801 Deoxyribose-2.4220703 134.0568 2.4220703 Mayo_RI 9828112 C01801 Deoxyuridinemonophosphate(dUMP) 308.039 1.2872012 Mayo_RI 65063 C00365 D-Homoserine 119.0579 0.8892795 Mayo_RI Diacetyl 86.0362 0.8991928 Mayo_RI 650 C00741 Diacetyl-1.0001581 86.0361 1.0001581 Mayo_RI 650 C00741 Diacetyl-1.2288649 86.037 1.2288649 Mayo_RI 650 C00741 DICHLORODIPHENYLTRICHLOROETHANE 205.9653 0.80124146 Mayo_RI 3036 Dihydromyricetin 320.0518 1.249543 Mayo_RI 12306070 C02906 Dihydroxyacetone(glycerone) 90.0317 0.9065244 Mayo_RI 670 C00184 Dihydroxyacetone(glycerone)-1.2817216 90.0325 1.2817216 Mayo_RI 670 C00184 Dihydroxyacetone(glycerone)-1.3654007 90.032 1.3654007 Mayo_RI 670 C00184 Dihydroxyacetone(glycerone)-1.4241207 90.0318 1.4241207 Mayo_RI 670 C00184 Diphenylmethylphosphineoxide 216.0712 2.6367266 Mayo_RI Ellagicacid 302.0055 3.0460138 Mayo_RI 5281855 C10788 Embelin 294.1819 8.976146 Mayo_RI Embelin-10.833458 294.1824 10.833458 Mayo_RI Embelin-14.146105 294.1817 14.146105 Mayo_RI Embelin-9.5837 294.1795 9.5837 Mayo_RI EPIAFZELECHIN(2R,3R)(-) 274.0842 2.684248 Mayo_RI Erythromycin 849.5118 0.8438616 Mayo_RI 12560 C08031 ethylmalonicacid 132.0418 3.2349224 Mayo_RI 11756 Fenofibrate 360.1123 2.994328 Mayo_RI 64929 Fenoterolsulfate 383.1058 3.263487 Mayo_RI Furan2,5-dicarboxylicacid 156.0053 1.2569518 Mayo_RI Glucoheptonicacid 226.068 0.87667054 Mayo_RI Glutaconicacid 130.0269 0.8959234 Mayo_RI 5280498 C02214 Glutaconicacid-1.257499 130.0265 1.257499 Mayo_RI 5280498 C02214 Glutaconicacid-1.6951267 130.0262 1.6951267 Mayo_RI 5280498 C02214 Glutaconicacid-1.7573386 130.0263 1.7573386 Mayo_RI 5280498 C02214 Glutamate 147.0527 1.1013618 Mayo_RI 611 Glutamicacidg-semialdehyde 131.0578 2.1056035 Mayo_RI 23327 C00217 Glutaral(Glutaraldehyde) 100.052 3.8285978 Mayo_RI 3485 C12518 glyceraldehyde 90.0316 0.6594308 Mayo_RI 193425 C02154 Glycericacid 106.0265 0.95553625 Mayo_RI 439194 C00258 Glycine 75.0323 0.88083494 Mayo_RI 750 C00037 Glycolaldehyde 60.0215 0.9064576 Mayo_RI 756 C00266 Glycolicacid 76.0162 0.91225773 Mayo_RI 757 C00160 Glyoxylicacid 74.0012 1.287768 Mayo_RI 760 C00048 GlyTyrAsn 352.1362 3.2345335 Mayo_RI GPEtn(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 835.5176 0.83878565 Mayo_RI GPSer(18:1(9Z)/18:2(9Z,12Z))[U] 845.5513 0.84036833 Mayo_RI Gulonicacid 196.0567 0.88693184 Mayo_RI 152304 C00800 Gummiferol 286.0849 0.9559947 Mayo_RI 5283268 Histidine 155.0692 0.8457898 Mayo_RI 6274 C00135 Hydroxythiopental 258.1053 3.785905 Mayo_RI Imidazolone 84.0321 1.6141852 Mayo_RI 504 C06195 Iridotrialglucoside 344.145 5.72602 Mayo_RI 341847 C11653 Isoacitretin 326.1872 10.7497225 Mayo_RI Isoacitretin-10.681391 326.19 10.681391 Mayo_RI Isoacitretin-10.914413 326.1899 10.914413 Mayo_RI isoamylnitrite 117.0782 1.1902198 Mayo_RI ISOEUGENITOL 206.0578 0.9333222 Mayo_RI 5318562 ISOLIQUIRITIGENIN 256.0742 3.2369618 Mayo_RI 638278 ISOPIMPINELLIN 246.0516 0.9402722 Mayo_RI 68079 KOBUSONE 222.1605 8.976301 Mayo_RI L-2-Aminoadipicacid 161.0676 1.6109911 Mayo_RI 469 C00956 Lactaldehyde 74.0363 0.9176882 Mayo_RI 439231 C00424 Lactaldehyde-2.5392027 74.0372 2.5392027 Mayo_RI 439231 C00424 L-arabitol 152.0678 0.9124576 Mayo_RI 439255 C00532 L-Asparticacidb-semialdehyde 117.0418 1.1086082 Mayo_RI L-Asparticacidb-semialdehyde-1.218115 117.0415 1.218115 Mayo_RI Lauricacid 200.1756 11.852597 Mayo_RI 3893 C02679 Leucine 131.0939 2.3009212 Mayo_RI 6106 C00123 L-gamma-Cyano-gamma-aminobutyricacid 128.0579 0.87484986 Mayo_RI Lipoamide 205.0589 0.9329215 Mayo_RI 863 C00248 Lipoamide-0.91015834 205.0575 0.91015834 Mayo_RI 863 C00248 L-Serine 105.0423 0.8481725 Mayo_RI 5951 C00065 LysTrpArg 488.289 12.673539 Mayo_RI LysTrpArg-12.785133 488.2842 12.785133 Mayo_RI Mannitol 182.078 0.90266836 Mayo_RI 6251 C00392 Melphalan 350.0779 0.9143032 Mayo_RI 6918991 C07122 MetGluLys 406.19 8.976513 Mayo_RI MethoxsalenMetabolite 236.0697 0.94245815 Mayo_RI methyl8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 310.1796 10.302589 Mayo_RI 5282975 Methylglyoxal 72.0217 0.9030685 Mayo_RI 880 C00546 Methylglyoxal-1.0395479 72.0211 1.0395479 Mayo_RI 880 C00546 Methylglyoxal-1.2867774 72.0213 1.2867774 Mayo_RI 880 C00546 MetLysSer 364.1782 3.234017 Mayo_RI Metyrosine 195.0876 9.608946 Mayo_RI 441350 m-Salicylicacid 138.031 5.4672117 Mayo_RI N-Acetyl-a-neuraminicacid 309.1045 0.9110247 Mayo_RI 444885 N-Acetylgalactosamine4-sulphate 301.0457 0.9259811 Mayo_RI 446101 C16265 N-Acetyl-L-Histidine 197.0787 1.0464991 Mayo_RI 75619 N-Didesethylquinagolide 339.1633 6.820385 Mayo_RI N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine 264.1076 4.353257 Mayo_RI N-Lignoceroylsphingosine 649.638 0.8393615 Mayo_RI 5789754 ORTHOTHYMOTINICACID 194.0927 8.317977 Mayo_RI OSTHOL 244.1083 3.785165 Mayo_RI 10228 C09280 Oxalaceticacid 132.0054 1.2575881 Mayo_RI 970 C00036 Oxaloglutarate 204.0274 0.88505715 Mayo_RI 440718 C05533 Oxipurinol 152.0328 1.6560007 Mayo_RI 4644 C07599 Oxipurinol-1.6297603 152.0326 1.6297603 Mayo_RI 4644 C07599 OXOLINICACID 321.0857 0.9334516 Mayo_RI 18972857 PantothenicAcid 219.1085 3.430017 Mayo_RI 11777341 Parahydroxyphenylaceticacid 152.0464 6.0733533 Mayo_RI PenicillinG 334.0964 1.924534 Mayo_RI 5904 C05551 Phenol 94.0416 5.467516 Mayo_RI 996 C00146 Phenol-3.8949444 94.0413 3.8949444 Mayo_RI 996 C00146 Phenylsulfate 174.0001 0.78923315 Mayo_RI Phenylsulfate-3.894887 173.9971 3.894887 Mayo_RI Phosphatidylglycerol 246.0501 0.93074894 Mayo_RI 45109789 p-HYDROXYCINNAMALDEHYDE 148.0523 3.2352722 Mayo_RI 641301 C05608 Procarbazine 221.1521 8.976376 Mayo_RI 4915 C07402 ProHisTrp 438.1981 10.892685 Mayo_RI ProLysPro 340.2102 13.082525 Mayo_RI Propionylglycinemethylester 145.0733 2.947685 Mayo_RI PROTOVERATRINEA 793.4258 0.8581977 Mayo_RI Pseudouridine 244.0675 1.2329652 Mayo_RI 15047 C02067 PURPUROGALLIN 220.0384 0.95582163 Mayo_RI 5281571 C09964 Pyrocatechol 133.0381 0.93939626 Mayo_RI 289 C00090 Pyrocatecholsulfate 189.9914 3.6087193 Mayo_RI PYROGALLIN 204.0416 0.95584124 Mayo_RI Pyroglutamicacid 129.0421 1.2950168 Mayo_RI 7405 C01879 Pyroglutamicacid-1.3865262 129.0421 1.3865262 Mayo_RI 7405 C01879 Pyroglutamicacid-1.5248408 129.0419 1.5248408 Mayo_RI 7405 C01879 Pyruvicacid 88.0164 0.9135752 Mayo_RI 1060 C00022 Pyruvicacid-1.0026177 88.0158 1.0026177 Mayo_RI 1060 C00022 Pyruvicacid-1.127027 88.0161 1.127027 Mayo_RI 1060 C00022 Pyruvicacid-1.2604657 88.0162 1.2604657 Mayo_RI 1060 C00022 Pyruvicacid-3.0151846 88.0156 3.0151846 Mayo_RI 1060 C00022 Quinicacid 192.0621 0.94010806 Mayo_RI 6508 C00296 (R)-3-Methyl-2-oxobutanoate 175.0617 3.76955 Mayo_RI Ribonicacid 166.0474 0.8878459 Mayo_RI 5460677 C01685 Ribonicacid-3.0933578 166.0483 3.0933578 Mayo_RI 5460677 C01685 Ribulose 150.0521 0.977396 Mayo_RI 644111 (S)-2-Hydroxyglutarate 148.0362 1.8771077 Mayo_RI 439939 C03196 Sedoheptulose 210.0729 0.9894184 Mayo_RI 439645 C02076 SM(d18:0/16:0) 705.5871 0.8410748 Mayo_RI 9939965 S-Succinyldihydrolipoamide 307.0908 0.9653422 Mayo_RI 11953795 C01169 Succinicanhydride 100.0162 0.9230907 Mayo_RI Succinicanhydride-1.0287684 100.0154 1.0287684 Mayo_RI TacrolimusmetaboliteM-IV 819.4772 0.84234 Mayo_RI Taurine 125.0148 0.85459006 Mayo_RI 1123 C00245 Tetrahydrofuran 72.057 3.785659 Mayo_RI 8028 threo-Isocitricacid 192.0263 2.9514449 Mayo_RI threo-Isocitricacid-1.0347548 192.0265 1.0347548 Mayo_RI Threonate 136.0373 1.5281596 Mayo_RI 151152 C01620 TrpProHis 438.2019 10.67983 Mayo_RI TrpProHis-10.745563 438.1966 10.745563 Mayo_RI Tryptophan 204.0891 3.6893237 Mayo_RI 6305 C00078 Uricacid 168.0277 1.278422 Mayo_RI 1175 C00366 Zalcitabine 211.0948 1.0909392 Mayo_RI 24066 C07207 C3 H2 O2 70.0031 C3 H2 O2 - 1.2025528 70.0035 Methylglyoxal - 1.0395479 72.0211 Methylglyoxal - 1.2867774 72.0213 Glyoxylic acid 74.0012 Lactaldehyde - 2.5392027 74.0372 Glycolic acid 76.0162 C4 H5 N O 83.0367 Diacetyl - 1.0001581 86.0361 Diacetyl - 1.2288649 86.037 Pyruvic acid - 3.0151846 88.0156 Pyruvic acid - 1.0026177 88.0158 Pyruvic acid - 1.127027 88.0161 Pyruvic acid - 1.2604657 88.0162 Pyruvic acid 88.0164 Acetoin - 3.5720763 88.052 beta-Alanine - 2.1040177 89.0475 beta-Alanine - 0.95868075 89.0478 Dihydroxyacetone (glycerone) 90.0317 Dihydroxyacetone (glycerone) - 1.4241207 90.0318 Dihydroxyacetone (glycerone) - 1.3654007 90.032 Dihydroxyacetone (glycerone) - 1.2817216 90.0325 C5 H4 N2 92.0361 C4 H2 N2 O 94.0167 Phenol - 3.8949444 94.0413 C5 H6 N2 94.0519 C4 H5 N O2 99.0313 Succinic anhydride - 1.0287684 100.0154 Succinic anhydride 100.0162 Glutaral (Glutaraldehyde) 100.052 1-Aminocyclopropane-1-carboxylic acid 101.0472 Acetoacetic acid - 1.2563984 102.0311 Acetoacetic acid 102.0318 C3 H Cl O2 103.9642 C3 H4 O4 104.0099 alpha-hydroxyisobutyrate - 2.5388858 104.0469 alpha-hydroxyisobutyrate - 1.2596271 104.0469 Glyceric acid 106.0265 C4 H Cl N2 111.9831 2-Furoic acid - 1.418544 112.0151 2-Furoic acid - 1.0400704 112.0152 2-Furoic acid 112.0158 C4 H2 O4 - 1.1961514 113.9924 C4 H2 O4 113.9934 C4 H5 Cl N2 116.0136 C8 H4 O 116.0275 C8 H4 O - 2.289839 116.0278 L-Aspartic acid b-semialdehyde - 1.218115 117.0415 L-Aspartic acid b-semialdehyde 117.0418 isoamyl nitrite 117.0782 C4 H6 S2 117.9914 C3 H3 Cl N2 O 117.9938 C4 H6 O4 118.0279 a-hydroxyisovalerate - 3.5743096 118.062 C4 H16 N4 - 1.0471264 120.135 C4 H16 N4 120.1352 C4 H3 N3 O2 125.0223 C5 H5 N O3 127.0264 C4 H4 N2 O S 128.0046 L-gamma-Cyano-gamma-aminobutyric acid 128.0579 Pyroglutamic acid - 1.5248408 129.0419 Pyroglutamic acid 129.0421 Pyroglutamic acid - 1.3865262 129.0421 Citraconic acid 130.0257 Glutaconic acid - 1.6951267 130.0262 Glutaconic acid - 1.7573386 130.0263 Glutaconic acid - 1.257499 130.0265 Glutaconic acid 130.0269 2-Methyl-3-ketovaleric acid 130.0618 2-Methyl-3-ketovaleric acid - 3.9406526 130.0621 Glutamic acid g-semialdehyde 131.0578 C3 H Cl N2 O2 131.9744 Oxalacetic acid 132.0054 C3 H4 N2 O4 132.0187 ethylmalonic acid 132.0418 Deoxyribose - 2.4220703 134.0568 C4 H7 Cl O S 137.9907 m-Salicylic acid 138.031 6-Hydroxynicotinic acid 139.0261 C3 H2 Cl2 S 139.9282 C5 H4 O5 144.005 2-Keto-glutaramic acid 145.0368 Propionylglycine methyl ester 145.0733 C4 H7 Cl N4 146.035 B-ureidoisobutyric acid 146.0691 C4 H4 S3 147.9462 C5 H9 Cl N2 O 148.0408 C4 H3 Cl O2 S 149.9566 Oxipurinol - 1.6297603 152.0326 Parahydroxyphenylacetic acid 152.0464 C7 H10 N2 O2 154.0716 C5 H4 N2 S2 155.981 C7 H5 Cl S 155.9813 Furan 2,5-dicarboxylic acid 156.0053 C5 H5 Cl N2 S 159.9855 C5 H9 Cl N4 160.0498 C8 H16 O S 160.0906 L-2-Aminoadipic acid 161.0676 C10 H10 S 162.0496 C10 H10 S - 3.232281 162.0501 Chloral hydrate 163.9197 C3 H4 N2 O4 S 163.9896 Bromopyruvic acid 165.928 Ribonic acid 166.0474 Ribonic acid - 3.0933578 166.0483 Uric acid 168.0277 C5 H2 N2 O5 169.9965 C9 H14 O3 170.0948 C8 H14 N2 O2 170.1049 C7 H13 N3 O2 171.0989 C5 H Cl N2 O S 171.9508 C3 H4 Cl2 O4 173.9487 Phenyl sulfate - 3.894887 173.9971 Phenyl sulfate 174.0001 Dehydroascorbic acid 174.0161 C11 H7 Cl 174.0216 3-Methylpimelic acid 174.0883 C4 H5 N3 O5 175.023 C7 H10 Cl N S 175.0231 C4 H Cl N2 O4 175.9629 C7 H3 N3 O3 177.0165 C9 H5 Cl S 179.9814 C6 H9 Cl S2 179.9835 C6 H8 N6 O 180.0768 C6 H2 N2 O3 S 181.9793 ,4-Dihydroxyphenylpropionic acid 182.0561 C7 H Cl O4 183.9573 C5 H9 N5 O S - 2.9556918 187.0518 C5 H9 N5 O S 187.0525 C3 H5 Cl O3 S2 187.9361 C7 H8 O4 S 188.0142 C10 H8 N2 S 188.0446 1-Hydroxy-2-naphthoic acid - 2.9663975 188.0477 1-Hydroxy-2-naphthoic acid - 3.249221 188.0483 1-Hydroxy-2-naphthoic acid 188.0486 1-Hydroxy-2-naphthoic acid - 1.5557164 188.0486 1-Hydroxy-2-naphthoic acid - 1.3924078 188.0489 C11 H8 O3 188.0494 3-Methylsuberic acid 188.1036 C8 H20 N4 O 188.164 C7 H11 N O S2 189.029 C4 H7 N5 O2 S 189.0298 C11 H11 N S 189.0615 C5 H3 Cl N2 O4 189.978 Pyrocatechol sulfate 189.9914 C9 H6 N2 O3 190.0345 3-Dehydroquinic acid 190.0472 C12 H11 Cl 190.0551 threo-Isocitric acid 192.0263 threo-Isocitric acid - 1.0347548 192.0265 2,3-Dioxogulonic acid 192.0266 C5 H8 N2 O6 192.0355 Quinic acid 192.0621 C7 H20 N4 S 192.1423 C10 H7 Cl S 193.9951 ORTHOTHYMOTINIC ACID 194.0927 C9 H5 Cl O3 195.9928 Gulonic acid 196.0567 C5 H8 Cl2 N2 O2 197.9942 C7 H9 N3 O4 199.056 C6 H13 Cl O5 200.0436 Lauric acid 200.1756 C8 H12 Cl N3 O 201.0667 C4 H6 N6 O4 202.0436 C4 H6 N6 O4 - 1.2906722 202.044 C5 H9 N5 O2 S 203.0464 C4 H9 N7 O3 203.0759 Lipoamide - 0.91015834 205.0575 C8 H6 N4 O S 206.0243 C6 H10 N2 O6 206.0548 C4 H4 N2 O6 S - 0.81514525 207.9797 C4 H4 N2 O6 S 207.9798 2,5-Dimethoxycinnamic acid 208.0734 C7 H11 N5 O3 213.0859 C6 H2 N2 O7 213.986 C6 H11 Cl O4 S 214.0065 C12 H10 N2 S - 0.8953421 214.0552 C12 H10 N2 S 214.0567 C8 H14 N4 O S 214.0912 C4 H7 Cl2 N3 O S 214.969 C9 H14 Cl N3 O 215.0822 C6 H13 Cl O6 216.0395 C10 H8 N4 O2 216.0647 C10 H8 N4 O2 - 2.5351534 216.0674 Diphenylmethylphosphine oxide 216.0712 C8 H12 N2 O5 216.0738 C9 H8 N6 O 216.0763 6-Methoxy-2-naphthylacetic acid 216.0775 C13 H25 Cl 216.1622 C13 H3 N3 O 217.0283 C3 H7 Cl N2 O S3 217.9409 C7 H3 Cl O4 S 217.9433 C11 H6 O5 218.0243 C9 H12 Cl2 N2 218.0382 C8 H14 N2 O S2 218.0492 C8 H6 N6 O2 218.056 C7 H10 Cl N3 O S 219.0231 C13 H5 N3 O 219.0417 Pantothenic Acid 219.1085 C3 H2 Cl2 O3 S2 219.8814 C4 H7 Cl3 N2 S 219.9396 C6 H9 Cl N4 O S 220.0179 C6 Cl2 O S2 221.8783 C11 H10 O S2 222.0175 C9 H14 N6 O 222.1236 C11 H9 Cl O S 224.0055 C8 H6 N2 O4 S 226.0043 Glucoheptonic acid 226.068 C9 H8 O S3 227.9729 C3 H9 Cl N6 S2 228.0027 4,8-dimethyl-dodecanoic acid 228.2081 C13 H11 N O S 229.0571 C9 H Cl3 O 229.9101 C4 H6 O7 S2 229.9553 BENZANTHRONE - 3.462548 230.0738 BENZANTHRONE - 3.7885036 230.0745 BENZANTHRONE - 3.2888675 230.0746 BENZANTHRONE - 3.5734656 230.0749 BENZANTHRONE - 2.6784797 230.0759 C7 H Cl O3 S2 231.907 3-(a-Naphthoxy)lactic acid 232.0721 C15 H17 Cl 232.1038 C14 H7 N3 O 233.0574 C5 H5 Cl3 O2 S 233.9081 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylic acid - 1.3130308 234.0512 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylic acid - 0.9427811 234.0539 cis-3-(6-Hydroxy-7-methoxy-5-benzofuranyl)acrylic acid 234.0546 C15 H10 N2 O 234.08 C9 H9 N5 O3 235.0705 Methoxsalen Metabolite 236.0697 C11 H15 N3 O3 237.1103 C6 H17 N5 O S2 239.0853 C8 H Cl N2 O3 S 239.9385 C12 H5 Cl N4 240.0196 C12 H5 Cl N4 - 2.6845021 240.0214 C12 H16 O3 S 240.0825 C5 H12 Cl N5 O2 S 241.0388 C5 H11 N3 O8 - 1.52495 241.0541 C5 H11 N3 O8 241.0549 C12 H7 Cl N4 242.0356 C9 H19 Cl O3 S 242.0746 C11 H9 N5 O2 243.0748 Biotin amide 243.1057 C8 H4 O5 S2 243.9496 C13 H12 N2 O S 244.067 C7 H12 Cl N7 O 245.0813 Phosphatidyl glycerol 246.0501 Asp Asp 248.0663 Asp Asp - 0.9946096 248.0669 C14 H7 N3 O2 249.0542 C16 H11 N S 249.0609 C9 H2 N2 O5 S 249.9673 C19 H6 O 250.0427 2H-1-Benzopyran-6-acetic acid, 7-hydroxy-8-methoxy-2-oxo- 250.0497 C6 H10 N4 O7 250.054 C10 H14 N6 O2 250.1192 C11 H18 N6 O 250.154 C6 H11 Cl3 O2 S 251.9556 C17 H16 S 252.0966 C5 H9 Cl3 O5 253.9506 C10 H10 N2 O4 S 254.0352 C18 H6 O2 254.0369 C14 H22 O4 254.1494 C8 H10 Cl2 O3 S 255.9722 2-propyl-tridecanoic acid 256.2391 C12 H16 Cl N O S 257.0658 6,7-DICHLORO-3-HYDROXY-2-QUINOXALINECARBOXYLIC ACID 257.9602 C12 H10 Cl N5 259.0622 C12 H17 Cl S2 260.0452 C14 H15 N O2 S 261.0816 C8 H8 Cl2 N4 S 261.9852 Asp Glu 262.0801 C6 H5 Cl N4 S3 263.9373 C19 H Cl 263.9775 C12 H5 Cl O5 263.983 C3 H14 Cl2 N8 S 264.0446 C6 H12 N6 O4 S 264.0645 C12 H28 N2 S2 264.1697 C10 H11 N5 O4 265.0827 C13 H14 O6 266.0803 5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl-Pentanoic acid (Gemfibrozil M4) 266.1541 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 268.0779 C14 H12 N4 S 268.079 C9 H19 Cl N2 O S2 270.0624 C11 H25 N7 O 271.2114 C9 H17 Cl O S3 272.0131 C17 H3 Cl S 273.9657 EPIAFZELECHIN (2R,3R)(-) 274.0842 C9 H14 Cl N5 O3 275.078 C14 H17 N3 O S 275.1094 C5 H6 Cl2 N2 O S3 275.9034 C18 H12 O S 276.059 C10 H8 N6 O4 276.0607 C9 H16 Cl N5 O S 277.0783 C15 H15 Cl O3 278.0721 C7 H14 N6 O4 S 278.0763 C9 H15 Cl N4 O4 278.0785 7-hydroxy-10E,16-heptadecadien-8-ynoic acid 278.1846 C13 H30 N2 S2 278.1858 C7 H13 N5 O5 S 279.0639 C7 H Cl S5 279.8368 3-(Imidazol-4-yl)-2-oxopropyl phosphate 280.0462 C6 H12 N6 O5 S 280.0604 C14 H30 N6 282.2519 C19 H13 N3 283.1094 C3 H2 Cl2 O3 S4 283.8284 C5 H3 Cl N2 O8 S 285.931 C3 H3 Cl3 O7 S 287.8684 C18 H5 Cl S 287.9786 C10 H12 Cl N3 O5 289.0459 C7 H6 N4 O S4 289.9421 C14 H10 O7 290.0441 C11 H17 N O8 291.0915 C18 H13 Cl N2 292.0769 C10 H16 Cl N3 O5 293.079 C5 H4 Cl2 O2 S4 293.8467 C4 H Cl3 N2 O3 S2 293.8495 C13 H11 Cl N2 O4 294.0392 C14 H14 O7 294.0725 Embelin - 9.5837 294.1795 Embelin - 14.146105 294.1817 Embelin - 10.833458 294.1824 C7 H8 N2 O5 S3 295.9599 C13 H12 O2 S3 296.0001 C7 H16 N6 O5 S 296.0907 C4 H4 Cl2 O9 S 297.8971 C10 H22 N2 O8 298.1369 C12 H22 N6 O S 298.1563 C12 H22 N6 O S - 9.750495 298.1587 C14 H30 N6 O - 12.32786 298.2467 C14 H30 N6 O 298.2488 C9 H11 Cl2 N O2 S2 298.9603 C14 H32 N6 O 300.2635 N-Acetylgalactosamine 4-sulphate 301.0457 C22 H7 N O 301.0508 C6 H7 Cl N2 S5 301.8913 Ellagic acid 302.0055 C5 H5 Cl N2 O S5 303.8686 C19 H4 N4 O 304.0374 C23 H12 O 304.0868 C8 H2 Cl3 N5 O2 304.9278 C6 H4 Cl2 O2 S4 305.8473 C6 H11 Cl N2 S5 305.922 C10 H6 N6 O4 S 306.0184 C11 H17 N O7 S 307.0726 C6 H9 Cl O6 S3 - 0.86085117 307.9229 C6 H9 Cl O6 S3 307.9258 Deoxyuridine monophosphate (dUMP) 308.039 C11 H16 O8 S 308.0553 C16 H18 Cl2 N2 308.0872 N-Acetyl-a-neuraminic acid 309.1045 C11 H Cl3 N4 O 309.9226 C9 H18 N4 O6 S 310.0937 C11 H14 N6 O5 310.1006 C8 H23 Cl N10 O 310.1727 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 310.1796 C6 H10 Cl2 O4 S3 311.9119 2-Hydroxyethinylestradiol - 10.332443 312.1745 C9 H2 N2 O3 S4 313.8971 C16 H6 N6 O2 314.055 C17 H34 N2 O S 314.2397 C18 H12 N4 O2 316.0979 C7 H10 O8 S3 317.9544 C13 H13 N5 O S2 319.0569 C18 H2 Cl2 O2 319.9413 C16 H23 Cl3 320.0834 OXOLINIC ACID 321.0857 C16 H2 O4 S2 321.9374 C10 H8 Cl2 N2 O2 S2 321.9414 4,4-Bis(p-fluorophenyl)butyric acid 322.1015 C11 H18 Cl N3 O6 323.0895 C8 H16 N6 O6 S 324.0869 C18 H32 N2 O S 324.2231 C17 H36 N6 324.296 C10 H6 N4 O7 S 325.9959 C8 H15 Cl N6 S3 326.0221 Isoacitretin - 10.914413 326.1899 Isoacitretin - 10.681391 326.19 C15 H32 N6 O2 328.2568 C6 H8 Cl2 N6 O4 S 329.9694 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid 331.9679 C13 H31 N7 O3 333.246 C10 H10 N2 O11 334.0284 Penicillin G 334.0964 C3 H3 Cl3 O4 S4 335.7984 C14 H8 N8 O S 336.0539 C24 H16 O2 336.1159 C14 H27 N S4 337.1013 C6 H Cl3 O2 S4 337.7949 C13 H10 N10 O2 338.0979 C18 H23 Cl2 N O 339.1172 C14 H25 N7 O3 339.2 C6 H3 Cl3 S5 339.7919 C10 H14 Cl2 N4 O S2 339.999 C13 H28 N2 S4 340.1156 D1-2-Hydroxymethylethisterone - 11.481426 340.2027 D1-2-Hydroxymethylethisterone - 11.336955 340.2055 Pro Lys Pro 340.2102 C25 H27 N 341.2144 C5 H Cl3 O3 S4 341.787 C13 H10 O3 S4 341.9521 C6 H3 Cl3 N6 O S2 343.8878 C13 H18 Cl2 N6 O 344.0932 C23 H20 O3 344.1415 Iridotrial glucoside 344.145 C10 H28 N14 344.2624 C7 H Cl3 N2 O2 S3 345.827 C19 H14 N4 O3 346.1058 C5 H Cl N2 O4 S5 347.8239 C18 H18 Cl2 N2 O 348.0802 C7 H4 Cl2 O2 S5 349.8207 C10 H6 O12 S 349.9568 C14 H9 N9 O3 351.0842 C5 H2 Cl2 N2 O2 S5 351.8134 4-Methylumbelliferyl beta-D-glucuronide 352.0788 C14 H28 N2 S4 352.1153 Gly Tyr Asn 352.1362 C14 H27 N O S4 353.0994 C5 H11 Cl N4 O2 S5 353.9186 Chlorogenic acid 354.0946 C10 H3 Cl3 O4 S2 355.8536 C8 H3 Cl O6 S4 357.8525 C7 H16 Cl2 N2 S5 357.9303 C20 H10 N2 O5 358.0602 C8 H5 Cl O4 S5 359.8496 C18 H9 Cl N6 O 360.0543 C6 H Cl3 N4 O2 S3 361.8337 C12 H18 N12 O2 362.1683 C14 H8 N2 O2 S4 363.9467 Met Lys Ser 364.1782 C8 H22 Cl3 N9 O 365.1015 C11 H4 Cl2 O6 S2 365.8845 C24 H18 N2 O2 366.141 C10 H14 Cl N13 O 367.1149 C11 H6 Cl2 O4 S3 367.8793 C10 H20 N6 O7 S 368.1125 C23 H32 N2 O2 368.2464 C12 H Cl3 N4 S2 369.8701 C7 H8 Cl2 O7 S3 369.8842 C5 H6 Cl2 N2 O5 S4 371.8571 C11 H Cl O13 375.9091 C11 H Cl O13 - 0.86203945 375.9123 C19 H3 Cl O S3 377.9017 C11 H23 Cl N10 O3 378.1663 C26 H21 N O2 379.1559 C11 H8 O5 S5 379.8961 C16 H9 Cl O S4 379.9212 C16 H28 S5 380.0816 C19 H28 N2 O2 S2 380.1602 C19 H20 N6 O3 380.1608 C11 H8 Cl2 N2 O S4 381.889 C13 H14 N6 O2 S3 382.0335 Fenoterol sulfate 383.1058 C27 H29 N O 383.2245 C22 H12 N2 O5 384.0728 C11 H12 Cl2 N2 O3 S3 385.9383 C12 H2 O15 385.9408 C8 H14 Cl2 O7 S3 387.9285 Asn Gln Gln 388.1669 C8 H16 Cl2 O5 S4 389.9276 C17 H12 O11 392.0356 Ala Phe Arg 392.2167 C13 H21 Cl2 N7 O3 393.1098 C18 H15 Cl N8 O 394.107 C15 H23 Cl N10 O 394.1722 C20 H22 N6 O3 394.1766 C14 H11 Cl N4 S4 397.9552 C5 H3 Cl3 N2 O3 S5 403.785 C19 H4 N2 O S4 403.9197 C19 H21 Cl N4 S2 404.0892 C14 H36 N12 O2 404.3065 C9 H Cl3 O4 S4 405.7822 C14 H18 N2 O6 S3 406.0311 Met Glu Lys 406.19 C28 H25 N O2 407.1862 C16 H33 Cl N6 S2 408.1915 C7 H Cl3 N2 O2 S5 409.7704 C25 H30 Cl N S 411.178 C5 H9 Cl3 O5 S5 413.8139 C30 H41 N 415.3261 C14 H2 Cl2 O S5 415.8104 C8 H Cl3 N4 O2 S4 417.804 C8 H Cl O8 S5 419.7949 C25 H27 N O5 421.1888 C10 H11 Cl O8 S4 421.9017 C6 H10 Cl2 O7 S5 423.8387 beta-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl 424.1868 beta-D-Glucopyranosiduronic acid, 2-(1H-indol-4-yloxy)-1-[[(1-methylethyl)amino]methyl]ethyl - 10.241287 424.1874 C15 H3 Cl O3 S5 425.835 C11 H3 Cl O8 S4 425.8397 C21 H16 Cl2 N4 O2 426.0674 C7 H3 Cl3 N2 O9 S2 427.8345 C12 H28 N8 O S4 428.1286 C15 H Cl3 O3 S3 429.8167 C25 H22 N2 O5 430.1559 C11 H4 N4 O11 S2 431.9303 6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide 432.2166 C9 H4 Cl2 N2 O10 S2 433.8716 C11 H5 Cl N4 O3 S5 435.8648 C10 H9 Cl3 N2 O3 S4 437.8592 C15 H4 Cl2 N4 S4 437.8695 Trp Pro His - 10.745563 438.1966 Pro His Trp 438.1981 Trp Pro His 438.2019 C13 H6 Cl2 O5 S4 439.8496 C28 H18 N4 O2 442.1429 C8 H11 Cl3 N4 O5 S3 443.8986 C10 H5 Cl N2 O12 S2 443.8993 C17 H3 Cl N2 O5 S3 445.8866 C14 H23 Cl N2 O12 446.091 clavulone I 446.2321 C12 H5 Cl N4 O5 S4 447.882 C14 H8 O9 S4 447.906 C12 H6 N2 O15 S 449.9531 C23 H50 N2 S3 450.3165 2H-Indol-2-one, 4-[2-(dipropylamino)ethyl]-1,3-dihydro-7-hydroxy- glucuronide 452.2144 C19 H2 O12 S 453.9278 8-hydroxymianserin glucuronide 456.1916 C17 H11 Cl O5 S4 457.9189 C7 H Cl3 O7 S5 461.7366 C34 H22 O2 462.1591 C8 H2 Cl2 O9 S5 471.7715 C11 H Cl3 N2 O3 S5 473.7689 C7 H3 Cl3 N2 O6 S5 475.766 C10 H Cl3 O12 S2 481.7965 C12 H2 Cl2 N2 O5 S5 483.7977 C9 H Cl3 O13 S2 485.7945 C12 H3 Cl3 N2 O3 S5 487.7783 Lys Trp Arg - 12.785133 488.2842 Lys Trp Arg 488.289 C23 H45 Cl N6 O S 488.3045 C8 H Cl3 O10 S4 489.7536 C11 H2 Cl2 O14 S2 491.8239 1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol 492.3633 C13 H3 Cl N2 O7 S5 493.8264 C14 H2 Cl2 O10 S3 495.8182 C18 H Cl3 O5 S3 497.8083 C32 H42 N4 O 498.3328 C18 H12 O7 S5 499.921 C16 H4 Cl2 N2 O7 S3 501.8541 C30 H21 N3 O5 503.1507 C12 H5 Cl O14 S3 503.8512 C11 H6 Cl2 N4 O7 S4 503.8514 C17 H24 N6 O12 504.148 C13 H8 Cl2 O9 S4 505.8395 C10 H9 Cl3 O13 S2 505.8523 C13 H3 Cl3 N6 O2 S4 507.8276 C17 H33 N7 O S5 511.1379 C12 H14 Cl2 N2 O6 S5 511.8798 C13 H5 Cl N2 O14 S2 511.8863 C19 H32 N2 O8 S3 512.1339 C27 H37 N11 515.3223 C16 H3 Cl3 N4 O10 515.892 C29 H4 Cl2 O2 S2 517.9031 C17 H2 N2 O16 S 521.9154 C15 H10 O13 S4 525.9019 C36 H58 N2 O 534.4575 C14 H Cl3 N2 O5 S5 541.7559 C10 H Cl3 O12 S4 545.7447 C17 H29 N11 O6 S2 547.1778 C19 H36 N2 O12 S2 548.1738 C17 H Cl3 O9 S3 549.7865 C32 H33 N5 O2 S 551.2385 C15 H Cl O11 S5 551.7842 C11 H Cl3 N2 O12 S3 553.7741 C29 H26 Cl N7 O S 555.1592 C12 H3 Cl3 O11 S4 555.7627 C10 H3 Cl3 N4 O7 S5 555.7685 C26 H32 N6 S4 556.1604 C15 H40 Cl N9 O11 557.2565 C10 H Cl3 N2 O9 S5 557.7385 C14 Cl2 O10 S5 557.7435 C13 H3 Cl3 N4 O9 S3 559.812 C13 H4 Cl2 N2 O11 S4 561.8085 C21 H2 Cl2 O7 S4 563.8051 C12 H4 Cl2 N2 O10 S5 565.7887 C30 H42 N6 O5 566.319 C17 H3 Cl3 O6 S5 567.7595 C15 H Cl3 N2 O16 569.8395 C21 H2 Cl2 N4 O4 S4 571.8378 C27 H4 Cl2 O3 S4 573.8466 C15 H5 Cl N4 O13 S3 579.8733 C19 H44 Cl3 N9 O5 583.2498 C13 H13 Cl N2 O12 S5 583.8779 C16 H6 N4 O15 S3 589.9012 C34 H70 N8 590.5716 C14 H Cl3 O13 S4 609.7348 C38 H46 N2 O5 610.3432 C12 H Cl3 N2 O11 S5 613.7272 C16 H5 Cl3 N2 O8 S5 617.7612 C15 H2 Cl2 O15 S4 619.765 C22 H Cl3 N2 O4 S5 621.7617 C14 H3 Cl3 N2 O10 S5 623.7473 C33 H71 N9 O2 625.5637 C14 H Cl3 O12 S5 625.7136 C19 H7 Cl3 O10 S4 627.7932 C16 H4 Cl2 N2 O13 S4 629.8011 C18 H Cl N2 O12 S5 631.7791 C15 H2 Cl2 N2 O16 S3 631.7966 C19 H9 Cl3 N2 O9 S4 641.825 C24 H5 Cl N6 O5 S5 651.8611 C43 H79 N3 O 653.62 C29 H34 N16 O3 654.3046 C42 H81 N5 655.6471 C40 H81 N5 O2 663.6418 C42 H83 N5 O 673.6617 C32 H69 Cl2 N11 677.5189 C16 H Cl3 N2 O12 S5 677.7198 C16 H Cl3 O14 S5 681.7134 C50 H38 N2 O 682.2902 C47 H70 Cl N 683.5107 C26 H Cl3 N2 O5 S5 685.7511 C22 H6 O26 685.9199 C40 H78 Cl N O3 S 687.5416 C16 H7 Cl3 O14 S5 687.7503 C18 H2 Cl2 O17 S4 687.7583 C17 H Cl3 N2 O14 S4 689.7487 C41 H74 Cl N3 O3 691.5381 C42 H79 Cl2 N3 695.562 C18 H3 Cl3 N6 O10 S4 695.7792 C19 H3 Cl O19 S4 697.789 C21 H50 N8 O18 702.3227 C39 H74 N8 O3 702.5893 C36 H79 Cl2 N9 707.5835 C24 H48 N14 O9 S 708.3491 C45 H78 Cl N3 O 711.5779 C44 H87 Cl2 N O 715.6205 C41 H84 Cl N3 O4 717.6156 C39 H83 Cl2 N7 719.618 C38 H82 Cl N11 727.6404 C43 H76 N2 O7 732.5707 C34 H68 Cl3 N11 735.4782 Ceramide (d18:1/26:1(17Z)) 735.6736 C38 H35 N13 O4 737.293 C42 H81 N11 739.6634 C20 H Cl3 O15 S5 745.704 C44 H74 Cl N O4 S 747.4954 C40 H76 Cl N O7 S 749.4986 PROTOVERATRINE A 793.4258 Tacrolimus metabolite M-IV 819.4772 METABOLITES_END #END