#METABOLOMICS WORKBENCH ymorsy_20241213_020554 DATATRACK_ID:5448 STUDY_ID:ST003655 ANALYSIS_ID:AN006005 PROJECT_ID:PR002265 VERSION 1 CREATED_ON January 9, 2025, 4:04 pm #PROJECT PR:PROJECT_TITLE Bacteria-derived 3-hydroxydodecanoic acid induces a potent anti-tumor immune PR:PROJECT_TITLE response via GPR84 receptor PR:PROJECT_SUMMARY Despite advances in cancer treatment, the development of effective therapies PR:PROJECT_SUMMARY remains an urgent unmet need. Here, we investigate the potential of PR:PROJECT_SUMMARY bacteria-derived metabolites as a therapeutic alternative for the treatment of PR:PROJECT_SUMMARY cancer. We detected 3-hydroxydodecanedioic acid in the serum of tumor-bearing PR:PROJECT_SUMMARY mice treated with serum from mice previously supplemented with a mix of PR:PROJECT_SUMMARY Clostridiales bacteria. Further, 3-hydroxydodecanoic acid, an intermediate PR:PROJECT_SUMMARY derivative between dodecanoic and 3-hydroxydodecanedioic acids, exhibited a PR:PROJECT_SUMMARY strong anti-tumor response via GPR84 receptor signaling and enhanced CD8+ T cell PR:PROJECT_SUMMARY infiltration and cytotoxicity within tumor tissue in multiple cancer models. PR:PROJECT_SUMMARY Metabolomics analysis of colorectal cancer patients’ serum revealed an inverse PR:PROJECT_SUMMARY correlation between the abundance of these metabolites and advanced disease PR:PROJECT_SUMMARY stages. Our findings provide a strong rationale for 3-hydroxydodecanoic acid and PR:PROJECT_SUMMARY GPR84 receptor to be considered as promising therapeutic targets for cancer PR:PROJECT_SUMMARY treatment. PR:INSTITUTE Universitätsspital Zürich PR:DEPARTMENT Gastroenterology and Hepatology PR:LABORATORY Scharl lab PR:LAST_NAME Morsy PR:FIRST_NAME Yasser PR:ADDRESS Rämistrasse 100, Zurich, Zurich, 8091, Switzerland PR:EMAIL yasser.morsy@usz.ch PR:PHONE +41442553846 #STUDY ST:STUDY_TITLE Bacteria-derived 3-hydroxydodecanoic acid induces a potent anti-tumor immune ST:STUDY_TITLE response via GPR84 receptor ST:STUDY_SUMMARY Despite advances in cancer treatment, the development of effective therapies ST:STUDY_SUMMARY remains an urgent unmet need. Here, we investigate the potential of ST:STUDY_SUMMARY bacteria-derived metabolites as a therapeutic alternative for the treatment of ST:STUDY_SUMMARY cancer. We detected 3-hydroxydodecanedioic acid in the serum of tumor-bearing ST:STUDY_SUMMARY mice treated with serum from mice previously supplemented with a mix of ST:STUDY_SUMMARY Clostridiales bacteria. Further, 3-hydroxydodecanoic acid, an intermediate ST:STUDY_SUMMARY derivative between dodecanoic and 3-hydroxydodecanedioic acids, exhibited a ST:STUDY_SUMMARY strong anti-tumor response via GPR84 receptor signaling and enhanced CD8+ T cell ST:STUDY_SUMMARY infiltration and cytotoxicity within tumor tissue in multiple cancer models. ST:STUDY_SUMMARY Metabolomics analysis of colorectal cancer patients’ serum revealed an inverse ST:STUDY_SUMMARY correlation between the abundance of these metabolites and advanced disease ST:STUDY_SUMMARY stages. Our findings provide a strong rationale for 3-hydroxydodecanoic acid and ST:STUDY_SUMMARY GPR84 receptor to be considered as promising therapeutic targets for cancer ST:STUDY_SUMMARY treatment. ST:INSTITUTE Universitätsspital Zürich ST:LAST_NAME Morsy ST:FIRST_NAME Yasser ST:ADDRESS Rämistrasse 100, Zurich, Zurich, 8091, Switzerland ST:EMAIL yasser.morsy@usz.ch ST:PHONE +41442553846 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus; Homo sapiens SU:TAXONOMY_ID 10090; 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - S 32 ctrl serum condition:S ctrl serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - S 40 Bp serum condition:S Bp serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - S 34 ctrl serum condition:S ctrl serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - S 35 ctrl serum condition:S ctrl serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - S 33 ctrl serum condition:S ctrl serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - S 38 Bp serum condition:S Bp serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - S 37 Bp serum condition:S Bp serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - S 31 ctrl serum condition:S ctrl serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - S 36 Bp serum condition:S Bp serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - S 39 Bp serum condition:S Bp serum | Sample source:Blood serum Organism=Mouse SUBJECT_SAMPLE_FACTORS - HS 87 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 68 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 62 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 77 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 74 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 54 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 48 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 84 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 52 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 45 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 79 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 47 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 51 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 65 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 71 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 82 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 59 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 93 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 111 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 117 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 159 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 90 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 170 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 123 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 162 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 146 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 105 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 164 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 135 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 154 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 96 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 138 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 149 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 151 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 172 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 129 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 120 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 126 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 102 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 141 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 144 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 114 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 156 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 99 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 132 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 108 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 167 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 202 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 177 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 195 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 183 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 200 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 199 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 180 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 196 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 194 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 193 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 189 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 197 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 198 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 175 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 186 CRC condition:HS CRC | Sample source:Blood serum Organism=Human SUBJECT_SAMPLE_FACTORS - HS 201 CTRL condition:HS CTRL | Sample source:Blood serum Organism=Human #COLLECTION CO:COLLECTION_SUMMARY HS is serum collected from CRC Patients. S is serum collected from mice. BP is CO:COLLECTION_SUMMARY serum collected from mice treated with Butyrate producers bacteria and ctrl is CO:COLLECTION_SUMMARY without treatment. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY CTRL mice without treatment, BP mice were treated with Butyrate producers TR:TREATMENT_SUMMARY bacteria, CRC patients with no treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Proteins from serum samples (20 μl) were extracted with 180 μl of 80% SP:SAMPLEPREP_SUMMARY methanol. Samples were mixed thoroughly, vortexed for 15 seconds for protein SP:SAMPLEPREP_SUMMARY precipitation and incubated for 1h at 4 °C. Later, serum samples were SP:SAMPLEPREP_SUMMARY centrifuged at 14’000 g for 15 minutes at RT to pellet the precipitate. 100 SP:SAMPLEPREP_SUMMARY μl of supernatant was transferred to a fresh microtube and stored at -20 ºC SP:SAMPLEPREP_SUMMARY until further analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 6550 CH:COLUMN_NAME Agilent Zorbax Eclipse Plus C18 (100 x 2.1mm, 1.8 um) CH:SOLVENT_A 100% Water; 0.1% Formic Acid CH:SOLVENT_B 100% Methanol; 0.1% Formic Acid CH:FLOW_GRADIENT 0-5 min: 5% B, 5–20 min: 5% B Linear increase to 95% B CH:FLOW_RATE 0–5 min: Flow rate at 0.3 mL/min. 5–20 min: Linear increase from 0.3 mL/min CH:FLOW_RATE to 0.5 mL/min. 20-40 min: Flow rate at 0.5 mL/min. CH:COLUMN_TEMPERATURE 36 °C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE MALDI MS:ION_MODE NEGATIVE MS:MS_COMMENTS negative ionization, 4 GHz high resolution acquisition, and scanning in MS1 mode MS:MS_COMMENTS between m/z 50-1000 at 1.4 Hz #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples HS 102 CRC HS 105 CRC HS 108 CRC HS 111 CRC HS 114 CRC HS 117 CRC HS 120 CRC HS 123 CRC HS 126 CRC HS 129 CRC HS 132 CRC HS 135 CRC HS 138 CRC HS 141 CRC HS 144 CRC HS 146 CRC HS 149 CRC HS 151 CRC HS 154 CRC HS 156 CRC HS 159 CRC HS 162 CRC HS 164 CRC HS 167 CRC HS 170 CRC HS 172 CRC HS 175 CRC HS 177 CRC HS 180 CRC HS 183 CRC HS 186 CRC HS 189 CRC HS 193 CTRL HS 194 CTRL HS 195 CTRL HS 196 CTRL HS 197 CTRL HS 198 CTRL HS 199 CTRL HS 200 CTRL HS 201 CTRL HS 202 CTRL HS 45 CRC HS 47 CRC HS 48 CRC HS 51 CRC HS 52 CRC HS 54 CRC HS 59 CRC HS 62 CRC HS 65 CRC HS 68 CRC HS 71 CRC HS 74 CRC HS 77 CRC HS 79 CRC HS 82 CRC HS 84 CRC HS 87 CRC HS 90 CRC HS 93 CRC HS 96 CRC HS 99 CRC S 31 ctrl serum S 32 ctrl serum S 33 ctrl serum S 34 ctrl serum S 35 ctrl serum S 36 Bp serum S 37 Bp serum S 38 Bp serum S 39 Bp serum S 40 Bp serum Factors condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CTRL | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:HS CRC | Sample source:Blood serum condition:S ctrl serum | Sample source:Blood serum condition:S ctrl serum | Sample source:Blood serum condition:S ctrl serum | Sample source:Blood serum condition:S ctrl serum | Sample source:Blood serum condition:S ctrl serum | Sample source:Blood serum condition:S Bp serum | Sample source:Blood serum condition:S Bp serum | Sample source:Blood serum condition:S Bp serum | Sample source:Blood serum condition:S Bp serum | Sample source:Blood serum condition:S Bp serum | Sample source:Blood serum Acrolein 9765.5 10568.5 9903.5 7990.5 10315.5 8263 9955.5 10127.5 8440 9401 7723.5 7755.5 8104 7663.5 8438.5 9667.5 9778 9796 9372.5 8521 10409.5 7402 8438 8932.5 9829 10705.5 8298 9181 9879.5 7886.5 10942 8557.5 10285.5 8474.5 8913.5 8561.5 8665 8609 10114 9256.5 9486 8233.5 9670.5 8574 9770.5 9433.5 8707 9649.5 7702 9158.5 8902 8647.5 8048 7534.5 8262 8564 8740 7810 8522.5 7488.5 9124.5 9861 8988 7286.5 7257 6828 6471.5 8906.5 7152 7730.5 7713.5 7038.5 7629 Acetone 30117 36207.5 31347 27677 31813.5 30483.5 31522 36136 30706.5 35842.5 31170.5 32169.5 30340 36231.5 28531 33502 33960 33430 34140 31520.5 32457.5 30270.5 31263 31512 36346.5 35976 32626.5 32619.5 33758 32984.5 34201 35649.5 32449 33883.5 32722.5 30605.5 34452 32814 28917.5 30449.5 31287.5 28778.5 39468.5 31748.5 36427 37200.5 45010 26835 38439 34601 32859 36012.5 35388.5 30608 31613.5 32685.5 30367 27736 29858.5 34198 36589.5 30165.5 31612 26272 24010 25313 24732.5 25317.5 25915.5 26773.5 26463 27639 26182 Acetamide 2987.5 2175.5 2760 2300 2467 2348.5 2501.5 2579 3166 2498.5 2249 3468.5 2740.5 2927 2352 2299.5 2660 2738.5 2697.5 2413 3021 2567 2126.5 3265 2204.5 3332 2176.5 2946.5 2363.5 3076.5 3266 2331.5 2142.5 2814.5 2329 3431.5 2631 2439 2518 2759.5 2721 2908 2428.5 2915 2700 2872 1838.5 2461.5 2775.5 3093.5 2191.5 2412 2421 3028.5 2694 2156 2135.5 2515.5 1814 2427 2039.5 2226.5 2533 1976 2404.5 2826 1913 1671.5 1910.5 1912.5 1969 2048 1953 Acetatic acid 121278 135869 131562.5 113821 145855.5 132939.5 118303.5 138598.5 119923.5 130315.5 119275.5 117247 115920 113450.5 115760 133662.5 132971 125445.5 136617.5 124118.5 118465 109948.5 119328 142419 123530 126565.5 119205.5 145666 121507 115364.5 129997.5 136701.5 116058.5 124609 125596 109302.5 117751 122525.5 114727.5 103987 107700.5 106579 151388.5 122754.5 124261 110088 179771 111522 147428 122055.5 118635 126906 130242.5 129482.5 129204.5 122699 117413.5 119737 113778.5 131134 140474.5 114610 121100 98653.5 103058.5 97160.5 101149 108840.5 105036.5 101389.5 100480.5 102317 107884 Propanol 13426.5 12999.5 11454.5 12477.5 12822.5 14561 12774 12463.5 12794 13536.5 11912 11875.5 13069.5 12679 12487.5 13549.5 13708.5 13576 13333.5 11271.5 14145 11161 11248.5 10566 12205 11983 11251 12859.5 12654.5 11982 13718 12170 12686 11888.5 12464.5 11646 11753 12940 12604 11676.5 11693.5 11871.5 11587.5 12143.5 13004 11129 12665 12634.5 12413.5 12770.5 11895.5 12073.5 12823 13255 12503 11385 11298.5 11965 12223 14082 11811 12447 12796 11081.5 8393 10453 9341 9427 11896.5 11148.5 10460 10894 8454.5 3-Butenenitrile 2428 2460 2148 1824 2330.5 2405.5 1219.5 2115.5 2568 1879.5 1679 2259 2704.5 1828 2150 2141 2259.5 2056.5 1976.5 2124.5 2443.5 2224.5 2649.5 2518.5 2158.5 2499 1506 2084.5 2152.5 2405.5 2522.5 1926.5 2341.5 2045 1353.5 2146 2072 2245 2663 1851 2448.5 2016.5 2189 2327.5 2091 1478.5 1615 2108 2034 1851.5 1977.5 2310.5 1914 1715.5 2051 2013.5 2275 1905 1825 2741 2156.5 2030 2258.5 2132 1517.5 1807 1646 1817.5 1421 2348.5 1808 1769.5 2193 Butynal 5824.5 6161 6547.5 5006 6977 5934.5 5697 6052.5 6068.5 5838.5 5708 6000.5 5585.5 5294.5 7486 6168.5 6336.5 5968 6543.5 5610.5 5376 5291 5421 5902.5 5607.5 6708 6935 5906 5604 5464 5957 5943 5340.5 5322.5 5121 4797.5 5802.5 5914.5 5202 6640.5 4933 5327.5 5839.5 5512 5706.5 4775 6651 4860 6991 4874 6026.5 4871 5896 5178 6270 5830 5845.5 6186 5878 6124 5847.5 6906.5 5507 5735.5 5583.5 6344.5 6356 6530 5983.5 6381 5529 6245.5 6693.5 1-Pyrrolinium 2200.5 2349.5 2659.5 2051.5 2441 2460.5 2240.5 2599.5 2162 2471.5 2219 1935 2455.5 2287 1711 2127 2441.5 2217.5 2074.5 1615.5 2086.5 2031 2028 2349 2377.5 2025 2227 2835 1964 2199.5 2497 2042.5 2402 1774 1899.5 2043.5 1919 1981 2099 2771.5 1716 1682.5 1886.5 1936.5 1876.5 2146.5 2222.5 2013.5 1930 2101 1622 1947.5 1929.5 2485 1988 1658 1991 2121.5 1891 1761 1857.5 2715.5 2082 1667.5 1637.5 1813 1828.5 1550 1689.5 1576.5 1650 1957 1675 Butynol 7335.5 7423 7873 8241 8727.5 8379 7620 8235 7915.5 8459 7550 7438.5 8358.5 7539 8118.5 8409 8020.5 8068.5 7924 6770.5 9079 7485.5 7323 7872.5 8204 8592.5 6843 7050.5 7586.5 6811 8440.5 8223 6999 8304.5 8387 7769.5 7809.5 7976.5 7268.5 8564.5 7949.5 8358.5 8254.5 8579 8715.5 7661.5 7568.5 7123.5 8192 8313 6987.5 7672.5 7668.5 9301.5 8187.5 8272.5 8047.5 7920.5 7873 8148 7465.5 8199.5 7550 11812 14523.5 14224.5 11655.5 11855 13556.5 15541.5 13799.5 14676.5 12119.5 Acrylamide 1904 2317 2544 2164 2144.5 2090.5 2173.5 2150.5 2153 2638 2640.5 2155.5 2423.5 2591.5 2360 2050.5 2351 2385.5 2256 2031.5 2555 2151.5 2311 2454.5 2364.5 2133 2189 2463.5 2810 2030 1571.5 1649 2306.5 2108.5 2359.5 3120 3047.5 2493 2393 2385 2855.5 2041 2582 1860 2148.5 2036.5 2196 2244.5 2043 1840.5 2353.5 2348 2050 2064.5 2249.5 2113.5 1841.5 2128 1979.5 2357.5 2163.5 2004 1818 1811 2028.5 2190.5 2078.5 1754 1892.5 1667.5 2050 2088.5 2136 Propenoic acid C3:1 68870 79046.5 69252.5 61152.5 84193.5 77352 68901.5 76886 67873 73289 63039.5 64067 64231.5 63665.5 63574 77421.5 71867 69204 72615 62778 65551 61027.5 64425 78656 71230.5 73444.5 66728.5 82554.5 70340 64290.5 72975 69146 65502.5 64297.5 64412.5 60895 65131 67990.5 63620.5 61258 62472.5 59526 81568 64604 70609 62367 80398.5 62299.5 69943.5 65581 65705 64812 60804.5 143882.5 75317 64361.5 61579 66790 63977.5 67768 72606 64985.5 71054.5 57841 60918.5 58514 59099.5 65595.5 58649.5 60521 57963 60466 64145.5 Butanal 5212.5 6914 4826.5 4921 5520 5861 4651 16532 6493 7336 6049.5 4716.5 5058 4867.5 21420 4937.5 6028.5 4735.5 5675 4525 5466 5248.5 5250 4864.5 6664.5 5842.5 5596.5 5216 5875.5 5177 5649 5176.5 4963.5 4686.5 4913.5 6921.5 5061.5 5235 4729 5206.5 6012 5334.5 5917.5 9327 6857.5 6799 5337.5 5600 6959 6285 5765 4911.5 5182.5 8352 7112 4911 7009.5 5350 5491.5 5137.5 5259.5 4912 6168 7095 7412 8211 7607.5 7320.5 8077.5 7907.5 8294 8518.5 7865.5 Glyoxylic acid 6357 8688.5 6035 5114 5983 6608 6721 7308 6055 5899 6471.5 7869 6523.5 5662 8431 5919.5 6115.5 6768.5 6727.5 6235 6478.5 6845 5995.5 6818.5 6867 6255.5 6037 7229 6044 5906.5 6876 5980 5658 6836 5959 5351 6660 5779 5241.5 6682 5292 6316 10232 8976.5 6584 7851 7598.5 5613.5 6487 6346 5532.5 6265 6264.5 27391.5 7124.5 5906.5 5967.5 7172 6423 6935 7130.5 5917 6228.5 6266 6509.5 7344 6862.5 7621.5 6596.5 7110 6437.5 6385.5 6979 2-Propene-1-thiol 4111 3391.5 3052.5 3386 3789 4536 3418.5 4264 3042.5 4752.5 2960 3913.5 3515.5 3257 3530 3914 3308 3661 3469 2216.5 3366.5 2955 2996.5 3126 2988 4115 3862 3794.5 3904.5 3280 4134 3215.5 3075 2851 4069.5 3489 3904 3353.5 3365 3905.5 3333 3973 3691.5 3985.5 2994 3173.5 3357 3838.5 2751 2838 3826.5 3361.5 3609 4898.5 3934 2985.5 3218 2923.5 3018.5 3650.5 2999.5 4014.5 3939 2484 3140 3048 2571.5 2317 2804 2676 2359 2615.5 2178.5 Glycine 46465.5 39616.5 42780 36537 41817.5 42645 41005 51678 43597.5 37932 41665.5 45128.5 46834.5 43344 40699.5 53442 44880.5 41678 45322.5 41120 49828.5 46312.5 43570 42521.5 39691.5 53365.5 45485.5 52773.5 41280.5 41335.5 45039 54780.5 42625 45316 46526.5 44327.5 46537 44551 46308 46302 42312.5 41655 42246.5 41512 40392 42324 42435.5 44342 43242 36733 44050 39590.5 44839.5 45934 39837 40080 36661.5 42911.5 44182 41155.5 44877.5 44229 42558.5 41979 38595.5 42461 38548.5 43498 40901.5 38500 35404.5 47221 39628.5 Thioacetic acid 1595.5 1458 1283.5 1480.5 1611 1471 1602 1579.5 1422.5 1326 1234.5 1337 1353.5 1569.5 1392 1305 1150 1560 1350.5 1524 1173 1564.5 1481 1337 1472 1472.5 1148.5 1360.5 1408 1614.5 1263 1386.5 1440 1356 1224 1223.5 1218.5 1442 1626 1502 1567 1485 1738 1680.5 1201.5 1429 1570.5 1472 1435 1408.5 1554.5 1230 1254.5 1136.5 1243 1517 1436.5 1058 1325.5 1259.5 1649.5 1750 1895.5 1377 1426.5 1444 1310 1196 1767.5 1106 1323 1156.5 1412 Glycolate 18842 20674 14297.5 17338.5 16283 22203.5 16926 18253 19000 18452.5 16524.5 17719.5 15854 17768.5 18236.5 16333.5 18812 19402.5 19098 15643 19670.5 17968.5 16713 20847 16853.5 15955 17507 16358.5 18398.5 16898.5 18199.5 15298 17512.5 16487 18046 18646.5 16701.5 18572.5 18100.5 17146 18529.5 15688.5 18998 16693.5 17134 16549.5 16434 15331.5 19499 17568.5 18775 15119 15647 16713.5 16024 16332.5 14843 15722.5 16228.5 18996 17329.5 15453 17770.5 14443.5 13135 12940.5 12256.5 14511 14078 12407 12484.5 14308.5 15143 Benzene 3403.5 3629.5 4188 3988 4952.5 4502 3912.5 3246.5 3467 4143.5 2339.5 2674.5 4351.5 2733.5 3014.5 3460 2697 3176 3340.5 3095 4224 3782.5 3268.5 3967 2461 2710 3296 4614.5 2457 4117 2615.5 2344 3331 4809.5 3474.5 3720 3420.5 3137 3539.5 3186 2518 3287.5 3891 2881.5 3461.5 3089 3047.5 4045.5 2717 4040.5 4951 4088 4512.5 4192 3270 5226.5 4458 3558 4995 6591 4137 4493.5 4778.5 3433.5 2337 3030 2703 3097.5 4660 2719 2243 2927.5 2098 Pyridine 2945 2552 2823 2980 2674 3280.5 3138.5 3106 2814.5 3119 2803 3326.5 2705.5 2916.5 3585 3223.5 3580 3124 2724.5 2813.5 2767 2742 2612.5 2578 2664.5 2436 3017 3591 3179 2875 2434 2541 2515 2684.5 2520.5 2827 2652.5 3094.5 3149.5 2810 2718.5 2484 3740.5 2739.5 2942 3033 3336 2657.5 2792 2848 3366 3208 2459 3527.5 2825 2482 2990.5 2577 2730.5 2402.5 3175 2830 2806.5 2519.5 2712 2827.5 2743 2884.5 2571.5 2386 2792.5 2304.5 2644 Sulfurous acid 13381.5 12749.5 16849.5 14146 13552 19186.5 16278.5 15454.5 17145 18416 13630.5 19131 18804 15275 13386.5 13982.5 13168.5 15539.5 17071 12845 14978.5 12510 13393 18446.5 15639.5 14764.5 14011 16898 12383.5 12980 12785 15331.5 12429 14671 16014 15334.5 16166.5 12162 13997 12876 13703.5 13844.5 14154 15108.5 12465 13860 12799.5 14150.5 13789.5 13636 13162.5 13652 13920.5 15560 11663.5 14599 14544.5 14851.5 13901.5 15309.5 14102.5 15612 14915.5 11639 12096.5 12818.5 13312.5 11926.5 11694 13423 13117.5 10866.5 13199 Methanedithiol 13381.5 12749.5 16849.5 14146 13552 19186.5 16278.5 15454.5 17145 18416 13630.5 19131 18804 15275 13386.5 13982.5 13168.5 15539.5 17071 12845 14978.5 12510 13393 18446.5 15639.5 14764.5 14011 16898 12383.5 12980 12785 15331.5 12429 14671 16014 15334.5 16166.5 12162 13997 12876 13703.5 13844.5 14154 15108.5 12465 13860 12799.5 14150.5 13789.5 13636 13162.5 13652 13920.5 15560 11663.5 14599 14544.5 14851.5 13901.5 15309.5 14102.5 15612 14915.5 11639 12096.5 12818.5 13312.5 11926.5 11694 13423 13117.5 10866.5 13199 2-Methylfuran 4028.5 3238 4231 3841.5 4231.5 5555.5 3900.5 4448.5 3426 4712.5 4293.5 4160 3732 4079 3838.5 4686.5 4514 4584 4267.5 4301.5 3474 3370 3312 4340.5 4076.5 4170 3946 3716 4021 4751 3917 4324 3762 3945.5 3802 3952 3851.5 3591 3744 3699 3619 3784 4591.5 4578 4085 3435 4198.5 3293 3978.5 3390.5 4816.5 3716.5 4138 3645.5 3927.5 4508 4108.5 4190 4007 4638 4423 4145.5 3639.5 3922 3182 4046 3962 3878.5 4887 5105.5 4257.5 4157.5 4895.5 Fomepizole 1094.5 1333 1541 1257 1519.5 1541.5 1314.5 1707.5 1590 1226 1287 1304.5 1434 1757 1842 1271.5 1407 1599.5 1060 1606.5 1134 1338 1220.5 1864.5 1472 1557 1962 1361.5 1319 1881 1293.5 1403.5 1236 1588 1632 1563 1159 1525 1574.5 1687.5 1663.5 1262 1454 1504.5 1317 1481 1241 1583.5 1241.5 1370.5 1723.5 1268.5 1281.5 1597 1393.5 1227.5 1381 1540.5 1287 1389 1380 1522.5 1401 1377.5 1254.5 1465 1251.5 1301.5 1377 1363 1369 1178.5 1099 (+)-2,3-Dihydro-3-methyl-1H-pyrrole 690 645 582 708 763.5 885 708.5 717.5 809 844 826.5 767 901.5 1002.5 541 703 878.5 879.5 927.5 848.5 946 804 725.5 831.5 680 658 674 612 638.5 743.5 607.5 915 678.5 796.5 718 735.5 909 754.5 782 1212.5 672 985.5 716 758 893 815 708.5 802.5 972 900.5 823.5 774.5 725 812.5 747.5 777.5 856.5 701 764.5 611 811.5 657 797.5 625.5 670.5 687.5 668.5 593 793 856.5 626.5 748 1107.5 Hydroxybutynal 14610.5 17569.5 14035 12328.5 16367.5 12888 12298.5 16430.5 13272 14269 12199 11907.5 13011.5 13894.5 11225.5 15381.5 13998.5 14186 15132 12283.5 14013.5 11710.5 11290 16104 15324 17262.5 13328.5 16346.5 12893.5 12655.5 15514.5 13046 13861 13214.5 13135 12807 13836 13580 12626.5 12280 11839.5 11915.5 12952 11680 15429 13275 15349.5 11893 13474.5 13193.5 12882 12351 12231.5 12363 13436.5 12980 12152 11385 12500.5 13191.5 13393.5 13141.5 13037.5 10079 10904.5 10691.5 10063 10319 9682 10505.5 10142 10012.5 11102.5 Methyl propenyl ketone 6254 5857.5 5969 5348 6810 6925 6436 6687 5849.5 7037 5350 5532 6254 5952.5 5197.5 6998.5 6518 6968 4860 5145 5949.5 5207 6396.5 5611 5921 6176 6195.5 5139 6363.5 6161.5 7919.5 4988 5123 6425.5 6333 5926.5 5888 5647.5 5433.5 5866 5356.5 5886 6484.5 5453 6399 5966 5743 5734 5702 5063 7187.5 6373.5 5543 7445 6190.5 5515 5786 5677 6181.5 6723.5 5966 5079.5 7751.5 8089 8462 9762.5 8490 8448 10338 10122 10883 10160.5 8032.5 Acetone cyanohydrin 4575 4082 4296.5 3886.5 4452.5 4530 3457 4170.5 3354 3958 4472 4070.5 4926 4547 4020 3921.5 4244 4820 4756 4381 4335 3935 3769.5 4542 3660 3976.5 4728.5 4270.5 4242.5 4158 4708 3727.5 4211.5 4244 4310.5 4264 4374.5 3517.5 3910 4374.5 4063 3743 4179 3983 4263 4392 4514.5 3329.5 4138.5 4293.5 4412 3780.5 4421.5 4351.5 4077 4049 4148.5 4029 3976.5 4158.5 4109.5 4099 5233.5 3669 3377.5 4579 4391 4406.5 3542 3853.5 3804.5 4782.5 3770 Succinic aldehyde 47316 46325.5 47817.5 41634 54710 49923.5 43244.5 49044.5 44593.5 47798 41996.5 43531.5 42916 45434 44415.5 48274 46934.5 46018 47844.5 40858 43675 40101.5 41647.5 51154 46751.5 49404 45684.5 49080 46876.5 42919.5 46782 45777.5 43099.5 43130 46121 41586 43037.5 45248.5 42176.5 41600 41224.5 42826.5 46551 44376.5 45391 41656.5 48723.5 41443.5 47848 44904.5 44793 45002 46518 46860.5 47411.5 46400 43083 42643 43390 47716 45040 43967.5 46472.5 38810 38968.5 37510 39147 41235 38867 37527.5 37780 39528.5 40955 Dehydroalanine 1917 2006.5 2171.5 1802.5 2386 2465.5 1678.5 2031.5 2000.5 1940.5 2066 2264 2110 1671 1684 2339 2087 1994.5 1845.5 2112.5 1946.5 1850 1519.5 2203 2174.5 1890.5 2352.5 2134.5 1736.5 1752.5 2108 2586.5 1976 2201.5 1684 2490 1715.5 1803 2483 2725.5 1939.5 1893 1746.5 2833 1806.5 2364 1894 1675.5 2265 2042.5 1891 2415 1756.5 1791.5 1963.5 1686.5 1978 2001.5 1909 1704 2300 2591.5 1847.5 1821 1324.5 1295.5 1587.5 1186.5 1548 1284 1772.5 1496 1619.5 Pyruvate 50766.5 74651 46772.5 44702.5 47674 52111.5 56352.5 57238 54577 50350 45512 44480 57980.5 41624 45273.5 58945 54023 49448.5 57231 41495.5 49372 46006.5 44128 46357 57980 53932 46935.5 72687.5 52261.5 44497 55076.5 53180.5 48122.5 47671 43586 41705.5 48610.5 47966.5 44727.5 46624.5 40465.5 45030 60036 46752.5 57426.5 43668 59344 41364.5 53857.5 50547.5 44556.5 49085.5 48889.5 51857.5 62213.5 48577 45432.5 51618.5 49164.5 53447.5 62786.5 46773.5 49545.5 57426 57751 55402 59886.5 64424.5 57468.5 57580 55737.5 62051 63276.5 C4:0 (Butyric acid) 13258 12878 12775 12862 13658 13943 13281 14025.5 12436 15838 13015.5 12445 13079 13242.5 13294 14029 12873.5 13440.5 13201 12172.5 12621.5 12408.5 12640 13990 13910 12114.5 13616 13428.5 12240 12691.5 12440.5 14286.5 12870 13319.5 13085 13622.5 13981 13633 13663 12682.5 12818 14058 12822 12752.5 12376 12338 12204.5 12515.5 13715 11725.5 13223 13877.5 13365 13938.5 13561 13153.5 12543.5 13420 12057.5 12771 12880 14591 14180.5 12180 12284 12324 12299 12118.5 11970.5 12209 12280 12818 11952.5 Alanine 180481 197704.5 175533 170379 197120.5 199076.5 194116.5 185961 197180 177149.5 178474 180202 180770 185106.5 181947.5 228184 219624 185938 216399 164854.5 199750 168957 187913 189685 193960 198969 191291.5 236062.5 213905.5 175679.5 196642 173276.5 193372.5 160453 173585.5 208381.5 197606 186566 184564 226525 173708 179648.5 161274 168897 187129.5 193793 168443 192395 174241 179532.5 182424.5 185536 175697.5 214972 191449 162266 162090.5 200596.5 184285 167919.5 168545.5 201773 193695.5 162927 155692 182479.5 156167 162041 157834 159793 158713 174846 145110.5 Lactate 2730374 2672768 2793323 2360477.5 3127377.5 2741825 2656822.5 2477302.5 2606294.5 2414410 2684128.5 2633627.5 4158419.5 2818276 2792682.5 2974688.5 2900000.5 2777775.5 2775586.5 2429623.5 2789657 3098634 2631072.5 2524668 2894500 3060385 2859206 4162509 3297652.5 2348626.5 3342813 2494676.5 2718321 2615841 2535449 2439524 3147733.5 2633705 2941823 3362239 2187408 2554220.5 2571438.5 3052898.5 2496772 2731643.5 2957937.5 2700300 2644161.5 2318642 2350869.5 2469490.5 2719421.5 2921145 3185648.5 2580560 2288901 4088767.5 3279397.5 2630754.5 2557228.5 2399203.5 2559094 4756531.5 4742413 4662543 5047077 5287156 4670109.5 4626892 4051914.5 4614508.5 4351193.5 Cibulins 4278.5 5197.5 4817.5 3971 4300.5 5452.5 4041 5190 3995 4780 3967.5 4187 4253.5 5225.5 4833 4626.5 4306 5578.5 4386 3681.5 5748 4606.5 3977 4093.5 5006.5 4836.5 4683 4013.5 4999.5 5461 3743 4737 4462.5 4907.5 4591 4817 5143 4609.5 4357.5 5089 3621 3714.5 5070.5 4904.5 3680.5 3507 4698.5 4218.5 4557 3464 4613.5 3947.5 3168.5 4600 4096.5 4542.5 4195 4888 4305.5 4915 4166 4418.5 5042.5 3514.5 3452.5 4227 4146.5 4876.5 4252 4697.5 3773 3481.5 3893 Glycerol 5955.5 6730.5 6033 5618 6492 5512.5 6027 6761.5 5551.5 5849.5 5569 6361 7962.5 6072.5 6385 6833.5 6610.5 6122.5 5867 5600.5 6244.5 6158 5942.5 5223.5 5476.5 6163 6054.5 7641 6268 5633 6499 6081.5 6207 6344.5 5954.5 6056.5 6590 5756.5 6505 6745.5 5540.5 6319.5 6654 6802.5 6263.5 6459.5 6207.5 6185 6086.5 6077 5045 5674.5 5921 7033 6327 5820.5 5140.5 7927 7168.5 5500.5 6091 5898.5 5662 9322.5 8292 8569 8999.5 9703 8828.5 8943 7664 8959.5 8877.5 2-Methyl-1-propanethiol 5955.5 6730.5 6033 5618 6492 5512.5 6027 6761.5 5551.5 5849.5 5569 6361 7962.5 6072.5 6385 6833.5 6610.5 6122.5 5867 5600.5 6244.5 6158 5942.5 5223.5 5476.5 6163 6054.5 7641 6268 5633 6499 6081.5 6207 6344.5 5954.5 6056.5 6590 5756.5 6505 6745.5 5540.5 6319.5 6654 6802.5 6263.5 6459.5 6207.5 6185 6086.5 6077 5045 5674.5 5921 7033 6327 5820.5 5140.5 7927 7168.5 5500.5 6091 5898.5 5662 9322.5 8292 8569 8999.5 9703 8828.5 8943 7664 8959.5 8877.5 Toluene 6921 5837 8927.5 6174 7261.5 6984 6079.5 7219 7681 7494.5 6338.5 6062.5 8428 7184.5 6730 5795 5154.5 7597 5824.5 5314 6975.5 6290 6190 6171.5 7572 6031.5 6871 6781.5 7690 6108.5 6903 6021 6650 6863 7851 5811.5 6801 7165.5 7787.5 6337.5 5718.5 7521.5 5957.5 7667 5429.5 6192 5960.5 7898 8145.5 5528.5 6411 8425 7394.5 9025.5 6782.5 8157 7778.5 6467.5 6089 8842 5899 5965.5 7064.5 6884 6249 6538.5 6701 7004 5608 6044.5 6107 6594 6940.5 Aniline 12995 8880.5 11311 10640.5 9169 9265 9775 10830.5 8835 9773 9885.5 21301 9819.5 10026.5 16786.5 9043.5 10096 8679.5 12012.5 9838 9449 8829 9039 10304 9286 10017.5 9661.5 13057.5 8155 10460.5 9102 9332 8633.5 10530.5 11173 9119.5 10182 9261 9648.5 10451.5 8522.5 8238 9472.5 14147.5 8735.5 17300 8278.5 9360.5 9792.5 10809 9604 9657 8691 12367.5 9189 8855.5 8670 11828 8852 11088 47465.5 10412 9546 8498 8530 8965.5 9083 8662 8602.5 9196 8607 8795 8752 Aminoacetone 12995 8880.5 11311 10640.5 9169 9265 9775 10830.5 8835 9773 9885.5 21301 9819.5 10026.5 16786.5 9043.5 10096 8679.5 12012.5 9838 9449 8829 9039 10304 9286 10017.5 9661.5 13057.5 8155 10460.5 9102 9332 8633.5 10530.5 11173 9119.5 10182 9261 9648.5 10451.5 8522.5 8238 9472.5 14147.5 8735.5 17300 8278.5 9360.5 9792.5 10809 9604 9657 8691 12367.5 9189 8855.5 8670 11828 8852 11088 47465.5 10412 9546 8498 8530 8965.5 9083 8662 8602.5 9196 8607 8795 8752 Dimethyl sulfone 7062 7713 6467 6846.5 7310 7864 6517.5 7472 7441.5 7168 6823 7136 6695.5 7461.5 7328 8036 7590.5 7319 7473.5 7450.5 7653 6665.5 6659 6217.5 7031.5 6697.5 7337 6829 7975.5 6833.5 6650.5 6960.5 7042.5 7094 6789 6925 7424.5 7241.5 6420 6785 6657 6728 7553.5 7526 7071.5 6790.5 7128.5 7087.5 7204.5 6766.5 7312 6934 6935 7537 7223.5 6763 6753 6687.5 7040 6804 7532.5 7091.5 6935.5 5292.5 5472.5 5096.5 5434 5245.5 5409 5256 5557.5 5290 5592 Phenol 219324.5 192171.5 205297 166371.5 162769.5 736589 151350.5 240306.5 144099.5 170821 155807.5 191266 199413 166364 236496.5 208112 1034422 443068 226300 391736 257352 165987.5 212899.5 411662 165036 327345 180525.5 182905 146049.5 304721 150907.5 285744 150009.5 161991.5 152946 160409 198039.5 152930 156773.5 164302 171839 169389.5 150458.5 164616 428805 145825.5 160353.5 166584 432746 171680.5 189179 203631.5 247298.5 290975 308392.5 175464 179887.5 245733 183100 234060.5 159665.5 240961 359219.5 176987 167939.5 194582 153474 156257.5 152560 183805.5 172698 169659.5 151670.5 C3:0 (Propionic acid) 219324.5 192171.5 205297 166371.5 162769.5 736589 151350.5 240306.5 144099.5 170821 155807.5 191266 199413 166364 236496.5 208112 1034422 443068 226300 391736 257352 165987.5 212899.5 411662 165036 327345 180525.5 182905 146049.5 304721 150907.5 285744 150009.5 161991.5 152946 160409 198039.5 152930 156773.5 164302 171839 169389.5 150458.5 164616 428805 145825.5 160353.5 166584 432746 171680.5 189179 203631.5 247298.5 290975 308392.5 175464 179887.5 245733 183100 234060.5 159665.5 240961 359219.5 176987 167939.5 194582 153474 156257.5 152560 183805.5 172698 169659.5 151670.5 Methylpyrazine 112569.5 107276 111643.5 97826.5 111542 224661 95027.5 111439.5 101518 93213 95059 107770 113434 105618.5 125854.5 116778.5 278996.5 160263.5 126469 142785.5 121763 96855.5 109172.5 147480.5 102153 151609.5 109890.5 109027 105148.5 135923.5 101899.5 128136 99654.5 99412.5 106674.5 114722 119218.5 112828.5 112817 110639.5 124015.5 103403 107604.5 133884 163292 103173 101041.5 111304 156626.5 100718 115374 113692.5 117728.5 133834.5 136027 103814.5 131412.5 120970.5 101919 116654 96799 125380 144582.5 115982 99732.5 106900 106282.5 115092 105869 102288.5 106417 116638 114404.5 1-Methyl-1,3-cyclohexadiene 5034.5 5012.5 4719.5 5254 4868.5 7368 4748 5400 4924 4917 4819.5 5353 4885.5 4850.5 5182.5 5542 7760.5 5955.5 5316 5531 5272 4746 5022 5020 5019 5533 5250 4844.5 5392.5 5184 4975 5420 4636 4764.5 5101 4801 4930 5196 6676.5 4836.5 4860.5 4837.5 5102.5 5311.5 6123.5 4561 4990 4732.5 6166 4736.5 5153.5 4920 5453 5303 5122 4786 4873 5002 4678.5 4921.5 5018.5 5271.5 5565.5 4165.5 3957.5 4007 3987 4109 3969.5 3986 4295.5 4145 4163 Hydroxypyridine 82591 62253.5 77939.5 108858.5 133076 118370 48659.5 55601.5 123304 58217 47373.5 80837.5 85993.5 80626.5 56704 86782 52712 95072.5 125542.5 81377 68771 73256.5 89317.5 117149 130676.5 179894 52739.5 91137.5 81838 88058 64543.5 75951 83482 91236.5 50467 115466.5 53853 55948 81594 50115 66959 145372.5 51118.5 67404.5 48413.5 46413 44841 68131 61126 47343.5 60790 78224 55493 51851 131623.5 76454 87631 115055.5 61408.5 194714.5 61854 83062.5 145981.5 42752 42167 42492.5 41566.5 41587.5 42512 41916.5 41850 42775 41887 2,5-Dimethyl-1H-pyrrole 2720.5 2406.5 2632 2165.5 2440.5 3468 1957 2291.5 2323 2383 2382 2783 2468.5 2030 2507.5 2222 3124.5 2972.5 2493 2573 2520.5 2219 2508.5 2582 2209.5 3103 2044.5 2581.5 2453.5 2959 2267.5 2463.5 2218.5 2312 2155.5 2649 2517.5 2226.5 2332.5 2282 2185.5 2510.5 2397 2374.5 2614.5 2124.5 2299 2319 2678 2134.5 2360 2501.5 2319.5 2293 2496.5 2748 2192.5 2703 2062.5 3125.5 2279 2049.5 2447.5 1884 1672.5 1682 1698.5 1901 1855 1923.5 2183 1920 1671 Furfural 34481.5 37375.5 35559.5 31002 40233 40142.5 33367.5 38272.5 33221.5 38261 31494.5 34262 33229.5 32457.5 34126 38890 36848 36191.5 39064 32212.5 35440 31251 31786 41011 34283.5 36447.5 36280.5 39095.5 35078 32462 36532 34950 34925.5 32854 34469.5 33820.5 32840.5 34697 33260.5 31783 31678 31903.5 35485.5 33365 36475 31316.5 40179 31176.5 34102.5 38132.5 35290 31787 32826.5 34571 37337.5 34012 31429 33667 31474 36444 33864 35431 35018 26252 27221 25557.5 27621.5 30050.5 27497 25814.5 27601.5 28357.5 30550 Cyclohexenone 10408 10582.5 10150 10068 10024.5 11784.5 10195.5 10263.5 10196.5 10975.5 10280 10295 9787 10264 10843 11079 11595 10193 11208 10126.5 10607 9777 10103.5 10597 10439.5 9931.5 10188 9783 10452 11125 9996 10302.5 9642 10344 10522.5 10059 10249.5 10570.5 10338 10263 9046 10374 10851.5 11064.5 9926 10084.5 10385.5 10549.5 11318.5 10289.5 10131 10980 10549.5 11337 10553.5 10730.5 10496.5 10839.5 10490 10333 10353.5 11059.5 10824 16767 18007.5 18215.5 17592.5 18595.5 18819 19552 21255 19216.5 15886.5 1-Cyano-2-hydroxy-3-butene 10021.5 10926.5 10121 9139 10447.5 10693 9861.5 9765 9487 11209.5 8558.5 9926 9403 10495 10210.5 10973.5 11115 10995 10594 9675.5 10428 9431.5 9267 9612.5 8982 10607 9307 9442.5 9429 9757.5 9642.5 10763.5 10355 10321 9775 9795.5 10362.5 9332 10363 9852.5 9487 10439 13923.5 11650 9775 9643 14393.5 9517.5 10280 8687.5 10704 9190 8722 10248.5 9351 10786 8030 9823 9173.5 10811.5 10111 10052.5 10831 8051 7581 7965.5 8163 7501.5 8319 7927.5 7462.5 7686.5 7070.5 2-Methylthiophene 23065.5 24483 22886.5 22100 22269.5 25080.5 23528.5 25525.5 24023.5 24079.5 21745.5 23924 22949.5 23371 23337 24099.5 23907 24719 24693 23869.5 24047.5 22317 22508.5 24686 22817 23389 22663.5 24130 22633 22170.5 22171.5 22960.5 22805.5 23296 22725 22841.5 22746.5 22772.5 22131 22636 22424.5 21480.5 24810.5 23175 24268 23997.5 22469.5 23223.5 24062 23432.5 25350 25337.5 22609.5 25548 22696.5 23318 22595 23996.5 23578 23191 23444 24670.5 23614 25591 29858.5 25072.5 28260 29675.5 25627.5 24601 25678 26459.5 29222 C5:2 69363.5 70350.5 68314 63009.5 74781 75453 64508 70302.5 66998.5 79240 59381.5 68700.5 64005.5 68126 66646.5 71066.5 69706 73030.5 75530.5 62144 72068 65876.5 62654.5 69326 64206 67601.5 64933.5 65809.5 67952 63401.5 65567 65556 65403 66654.5 70544 67312.5 62164 72036 63651 66766 66779 67691.5 70230 72885.5 68737 65429.5 71998 67073.5 71039.5 69902.5 69355 71381 73572.5 77923.5 65671.5 72033 70748.5 63588.5 64978.5 69366 64709.5 67494 63406 57568 53251.5 54635 54627 54185.5 55321 55681.5 56862.5 55094 53937 Cyclohexanone 15478 16864 17108 13946.5 13965.5 16248.5 15335.5 14941 16070 15806.5 14609.5 16477 16624 15659.5 16532.5 15053 17284 15823 15075.5 15084.5 15103.5 14544.5 14294.5 16998.5 14906.5 16021 14499.5 14402.5 20357.5 19697 17893 18161 15585 15690 15559.5 14397.5 14667 15128 14970.5 14797 14433 15989.5 16625 17485.5 16311.5 15396 15055.5 15982 18836.5 15958 17024 15527.5 16422 16967 15559.5 16114.5 15508 17126.5 14315.5 15013 18611.5 18169 17831 26942.5 32081.5 31826.5 28399 27939.5 29962.5 34106 34141 32403.5 26280.5 2-Piperidinone 4853.5 5095.5 5226 4322 4734 4951 5379.5 5361.5 4866.5 4849 4813 5296.5 4466.5 4922 5005 4490.5 4933 5011.5 5244.5 4617.5 5399 4549 4815.5 5787 5088 4992 5340.5 5300.5 4483.5 4745 4707 4654 4911.5 4854.5 4753.5 5415 5097.5 4937.5 5064 4860.5 4477 4522.5 4986 4955.5 4625.5 4807 5049.5 4729.5 4540 4852 5067.5 4363.5 4878.5 5241 4739.5 4670.5 5077 4969.5 4488 4922 4394.5 4682.5 4439 4563 4726.5 4471 4763 4462 4828.5 5048 4338 4435.5 5325 Valerolactone 28067.5 29913.5 25436.5 25012 25843.5 32302 28987.5 30893 29052 30469.5 22136.5 27083.5 26998 27715 32167 33502.5 30764.5 25735.5 25973.5 26098.5 28952 24651.5 26594.5 31113.5 25689 27546.5 25242 26332 28339.5 26996 29188.5 28696 27141.5 29331.5 28680 32140 28316.5 30817 25346 28441.5 27037 25795 32811.5 28187 25216 24965 25610 25819.5 29466 25550.5 33169 25027 22767 31852.5 25593 28659.5 27781 26400 27676.5 28340.5 29322 27370 28728 22086.5 23843 23620 24193 22459 24906.5 26488.5 23213 25072 24158.5 4,5-Dihydro-2-methylthiazole 2807 2908 2729.5 2567 2249.5 2477.5 2463 2621 2662 2566 2499 2358.5 2456 2489 2574 2687.5 2697.5 2705.5 2528 2703.5 2612 2296.5 2627 3017 2591.5 2523 2883 3118 3069.5 2693.5 2772 2500.5 2208.5 3125 2868.5 2280 2578 3178 2540 2844.5 2675 2440.5 2718 2403 2671.5 2643 2684.5 2481.5 2227.5 2253 2612.5 2257.5 2377.5 2402.5 2589.5 2409.5 2450 2237.5 2423 2819 2255 2401 2320 2006 2403.5 2112.5 1957.5 2134.5 1978.5 2050.5 2062 1993 2085 Homoserine lactone 13363 14253.5 13729.5 12377 12743 13927 13554 14565.5 12917.5 14296 11809 12675.5 13066 12712 12699.5 13822.5 14102.5 15026 14988 12161 12119 11523 12616 14535.5 13297 14536 13886 15844.5 13058 12500.5 13119.5 14122.5 13176.5 14017.5 13245.5 15061 13467.5 13509.5 13941.5 13304.5 12798.5 13453 14774.5 13520 14017.5 12830.5 11721.5 13649 12821 12885.5 15926 12062 12285.5 12557.5 11578.5 12811 13612 12145 13303.5 12648.5 11812 13917 12180.5 13150.5 11845.5 13580.5 12716 11599.5 11934.5 13018.5 12623 12009.5 12089 Pentanamide 2870 2894 3372.5 2579 3478 3658 3278.5 4100 4114 3636 3348.5 3008.5 3949 3575 5271 3054.5 3612.5 2552 3087 2963 2779.5 3016 2642 5388 2849 3104 3028.5 3760.5 3085.5 2830.5 3451 3279 4039 3411.5 4026.5 3096 3439 3002 3724.5 2617 3019.5 4061.5 3489.5 2860.5 3428.5 3363.5 2963 2863 3502.5 2895 3314 2997 2909.5 3853.5 2987.5 3910.5 2934.5 3381.5 3569 2980 3063 3110.5 3110.5 2716 3087 3379 2780 3737 3252 3556 3046 2390.5 2639 Dihydro-3(2H)-thiophenone 13634 17791 17332 12794.5 20043 17668 15468 17617 13373.5 20027.5 15745 15879 16055 15434.5 14154 16087.5 19134 17202.5 20528 14961.5 16045 14694.5 16849.5 20662.5 16233.5 19522.5 16434.5 22878 16284 14952 19509.5 17456 16586.5 15942.5 16685 15550.5 14572.5 18212.5 14534.5 13556.5 12428.5 13674 16637.5 16680.5 16771.5 15047 15186.5 12604.5 17486.5 17162.5 16044.5 13288.5 14640 17572 16885.5 16586.5 14601.5 17893.5 15350 16340.5 15284 16561.5 16490.5 14343.5 15307 13133.5 13963.5 13977 13405 14528.5 13635 15322.5 15550 N-Formiminoglycine 34893 36929 36496 34306.5 41152.5 43567.5 36706 39584.5 35689.5 39438 35311 36420.5 35144 37118.5 33801 43875 39746 38604 37693.5 36709 39406.5 34173 34486 36489.5 36445 37997 36780 36373.5 39849.5 38185 38949.5 37216 36401 36920.5 38419 35231 37024 36785.5 36654 36102.5 34486.5 35602 40156 38206 36353.5 36696.5 38674 32314.5 36928 34977.5 39316.5 34453.5 36618 41041.5 37896.5 36124 34482 34037.5 34437.5 39777.5 35331 35594.5 38433 29414.5 25850.5 28294.5 27270.5 28058 29274.5 29559.5 29060 30549 27366.5 3-Methyl-2-butene-1-thiol 16669.5 16849 15451.5 16086 16811 18677.5 16161.5 17275 17740.5 18098.5 15590.5 16672.5 16171.5 16469.5 17395 17948.5 18241.5 17423.5 17760.5 15478 18765.5 15484.5 15760 15643 16027.5 17146.5 16369 16466 17098 16209.5 17726.5 16370 16427.5 16340 16796.5 15661.5 15791.5 16941.5 15900 16018.5 16781.5 15606.5 17392.5 17018.5 16567 16178.5 18029.5 15781 16836.5 16640 17105.5 16995 15973 17059 15880.5 16157 15504.5 16068 15238.5 17173 17560.5 16524 17146 13098 12005.5 12959 12400 12829 13205.5 13388.5 13289 13642 12516 Pentanoic acid 120571.5 126263.5 124838.5 117897.5 125779.5 124919.5 124777 123224 127899.5 127042 121482 122758.5 122704 128683 121660 126424 126920 122422 122551.5 118637.5 124829 122414.5 123214 120276.5 128557 126207.5 127447.5 128966.5 125839 122282.5 125619 126789 124626 121767 126733.5 120450 125879.5 126468.5 125977.5 127172 121771.5 126085 120267 125581.5 132734 133342.5 123575 122794.5 130841.5 126865 125979.5 129450 125739 167191.5 126553.5 121125.5 123608 121774 123503.5 124059.5 126151.5 126900 127777 118539.5 120945 124003.5 119406.5 120412 120836 122735 120552.5 121547 119943 Pyruvate oxime 2215 2802 2341 2797.5 3049.5 2710 2328 2599.5 2380 3694.5 2184 2465.5 2888 2975.5 2704.5 2854.5 2607 2423.5 2773 2340 2586.5 2312 2150 2872 2612 2644.5 2533 2455.5 2589.5 2270 3100 2370 2476 2375.5 2262 3531.5 2596.5 2313.5 2214.5 2527 2174.5 2264.5 3333 2305 2533.5 2659.5 2648 2524.5 2310 2384 3333.5 2254.5 2381.5 2989 2396 2510.5 2342 2380.5 2779.5 2559.5 2568.5 2704.5 2550.5 2030 2426.5 2397.5 2550.5 2922.5 2143 2443 2042 2211 2142 (¬±)-2-Methylthiazolidine 3446 3477.5 3223.5 3455 3429.5 3979 3290.5 3662 3904 3782.5 3203 3411 3842.5 3425.5 3365.5 3998.5 3633.5 3462.5 3686 2939 3661 3472.5 3435 3100 3384 3972.5 3411 3830.5 3436 3191 3817.5 3430 3552 3170.5 4003 3200.5 3177.5 3899.5 3265.5 3758.5 3550.5 2905.5 3736.5 3273.5 3955.5 4009.5 3836 3536.5 4296 3291.5 3331.5 3259 3017.5 3353 3145 3076.5 3324.5 3205.5 3677 3876.5 3348 4332.5 3351.5 2502 2437 2717 2505 2720 2748 2771.5 2426 2945.5 2398 Aminobutanoic acid (ABA) 227185.5 244129 227482 211650 222786.5 222915 221102.5 274309.5 224788 286561 227602 215839 208772.5 228088 241901.5 237471.5 247145.5 231301 238748 229889.5 230295 227643 230133.5 227849.5 237149 223516.5 234134 261027 239687 227480.5 237554.5 221883.5 219383.5 223320.5 221447 226588.5 259032.5 215758 214479 231641 215867 208432 245302 229492 222997 254796.5 223753 218915 222119 224154.5 228492.5 240599 222584.5 255112 221907 226307.5 211690 241210.5 220017.5 217119.5 230196 248376.5 220249.5 193266.5 193051 220256.5 200045.5 194749 193061 199898 195199.5 192551 193524.5 Hydroxypyruvate 13173.5 13782 10411.5 9654 11004.5 10295 11309 10774.5 10606.5 10982 10621 11865 10093 12200 12903 10631.5 12664 11587 10739.5 9227 10397.5 10390.5 10225 13365 11736 12250 12268.5 11631.5 12052.5 10745.5 11355 11107.5 13399 13754.5 12537.5 11093.5 11651 14536 10569 9274 10480.5 9240.5 10497 10113 10791.5 10770.5 11855 8120.5 11916 10044 10753.5 9470.5 10645 9441 8956.5 10008.5 9145.5 8853 9288.5 11794.5 11325.5 11357 9911 7470 7454.5 8349.5 7891 8674 8262.5 8171.5 8346.5 8278.5 8731.5 S-Ethyl thioacetate 2182.5 2396.5 2413 2107.5 2455.5 2143 2305.5 2390 2511.5 2378.5 2027.5 2546 2130 2308 2516 2652.5 2310.5 2228.5 2265 2461.5 2350 2120 2399.5 2650.5 2384 2490.5 2134 2326 2508 2459 2141.5 2453 2320 2444 2377.5 2251.5 2578.5 2379 2355.5 2206 2107 2095.5 2715 2359.5 2258.5 2246 2997 2134 2799.5 2330 2257.5 2706 2691 2498.5 2435.5 2171.5 2165.5 2253.5 2049 2491 2623.5 2257.5 2017.5 1746.5 1973.5 1671.5 1794.5 1765 2024 1649.5 1697.5 2038 1838 Hydroxybutanoic acid 268973 297881.5 333608.5 274009.5 282308 262799.5 285394.5 389097.5 287571.5 339275.5 349026 292995 268191 337677.5 296951.5 300872 311982.5 326276 324881.5 367861 277545 330705.5 361860.5 305973.5 351074 308156.5 325849.5 330783 375571 349541.5 317583 424377.5 261740.5 338643 333086.5 273599 365204.5 254697.5 267158.5 261623 289885 252684.5 605875.5 439251.5 332578.5 536235 797724.5 255854.5 556366.5 379997 307570 464374.5 462499 312798 304616.5 342274.5 337146.5 288992.5 323492 351537.5 453660 279075 256856.5 222808.5 221520.5 216364.5 221176 243104.5 249482.5 224737 224208.5 217176 260167 Isopentyl mercaptan 23378.5 26330.5 27554 23946 24266.5 23064.5 24117.5 32455 25336 30113 28441 24835.5 22784 27615.5 26609.5 25965 26637 27545.5 26938 29057 24190.5 27498 29262 25621 28808.5 25714.5 27980 28201 30176 27617 26898 31950 23601.5 27256.5 27303 23104.5 30575 22121 23104.5 23605.5 25056 22006 44185.5 34125.5 26535.5 41461 56890.5 23151 41196 30050.5 26555 36682 35816 26906 25489.5 28031 27355.5 25908 26702 28287 35565 24600.5 23288 19859.5 19985.5 20047 19723.5 21863.5 21344 20056 20151 19910.5 22951 Serine 128920 114943 129445.5 112465.5 128679 115847 114612 164230 160372.5 115913.5 113568.5 111118.5 136023 133761 106877 168592 134273.5 122268.5 146854.5 119794 169941.5 136627.5 142410 115751 135251.5 183820.5 152860.5 180806 120077 117414.5 154085 129817.5 132534 131983 138713.5 139658 158755.5 135036 143194 149357.5 132158 117184.5 108274 118575.5 127309 126095.5 121603.5 124933 112110 119175.5 130094.5 135918.5 127766.5 145069.5 113871.5 103225 107109 136649 121704 118907.5 123324 140352 131351.5 115833 103762.5 131598 109181 116260.5 114234 106651.5 107276 126128.5 106178.5 Methylthioglycolic acid 2003 1877 2520.5 2193.5 2145.5 2235.5 2204.5 2390.5 2054 2724 1995.5 2691 2791 1992.5 1852 1906 2115 2173.5 2426.5 2084 2480 2390 2135.5 2038 2369 2263 2343 2351.5 2246.5 2105.5 2173 2023 1912.5 2031 2641.5 2075.5 2107.5 2209 2426 1982 2666.5 2198.5 2304 1994.5 2179.5 2095 2202 2088 2135 2224.5 2376 2348 2528 2052 2095 1943.5 1933 2139 1996 2442.5 2208.5 2615 2153 4188 4393 4009.5 4271.5 3648 7368 4466.5 3732.5 5067 3868 D-Glyceric acid 68516.5 72723 69552.5 63745 61368.5 70986 70037.5 80060 69239 67052 56034.5 60479.5 53031.5 74371.5 66301.5 63258.5 62335 72465 67952 57464.5 64416.5 57379 54490 58339 68188.5 67809 60636.5 88448 66045.5 58677.5 68935.5 54379.5 68684 60550.5 55591.5 69269.5 68906 69996 54363.5 74202 52118.5 54439 61694.5 73475.5 61184 62466 51100 60437 69611.5 46096.5 68238 58004 59272.5 60612 53925 64895 50392 73530.5 74633 58195.5 59091 66597.5 60960.5 40444.5 37069.5 42002.5 37394.5 43076 38221.5 41018 37775 36093.5 42914 3-(Methylthio)-1-propanol 8235 7411.5 9141 6868.5 8476 9521.5 8758.5 10424.5 9395.5 7240 6746.5 7319 8871.5 8556 7730.5 8878 6868.5 6972.5 9730.5 8441.5 10734 8396 8205 10664 8373 9663.5 7747.5 10382 7199 7368.5 9318 7350 7301 8650.5 8161.5 8571 9991 8018 8192 9305.5 6924 7295 7576.5 8681.5 7616.5 7710 7100 8497.5 7562 7127 7854.5 7697.5 7623 8188 7468 7574.5 6831 8192.5 7920 6882 7368.5 8416 8557.5 6629 5621 7036 5955.5 5999.5 6776 6119 6320 6988.5 6131 3-Ethylpyridine 5206.5 4885 5447.5 4145.5 4652 5377.5 4827.5 3539 3770.5 3881.5 4725.5 4773.5 5410.5 4817 6498.5 5491.5 5129 4684.5 5047 5127.5 3529 4096 3365 5336 4037.5 3723.5 4148.5 4185 4886.5 4947 4466.5 5010 4195 4348.5 3977 3593.5 4128 3558.5 3966.5 4307 3432 3926 3345.5 3440.5 4530.5 4760 3466.5 3857.5 5058.5 3879 5081.5 3869.5 3867.5 3616 3807.5 3477 4548 5324.5 4188 3571 3815 5185.5 4078.5 2440.5 2851.5 2600.5 2550 2515 2714.5 2691.5 2840 2642.5 2514 Benzyl alcohol 190692 221988.5 569716 380673 609459 1024602 556928 459928.5 1056633.5 508403 311972 207263 838070.5 431559 263147.5 509517 214015 228359 574020.5 648525.5 720658.5 412083 258112 1495102 348462.5 342358 364457 1156714 211046.5 421849 444707.5 529274 311196.5 535678 319151.5 398438 650623 270421.5 533490 546721 344184.5 247962 190272.5 191697.5 178200.5 205760.5 178557.5 497655.5 208782.5 235405.5 237833 400034 308172 483971.5 430690 432158.5 409374 865074 369260.5 331945.5 476019 621341 466599.5 166615.5 165115.5 166991 164851 164300 165688 166963 166200 167527.5 165823.5 Aminophenol 72216 66829.5 70480 73034 79780.5 83622.5 62553.5 63473.5 96238.5 73601.5 58641 114615 69791.5 63011.5 68343.5 83641.5 79914 77408 95681 67302.5 70999.5 65204 66948 90317.5 83349 99674.5 62939 95655 68307.5 70205 67324.5 69466.5 71222.5 80347 63077 83061.5 75677.5 77940 72156.5 67833 78214.5 102312.5 63376.5 62888 59838.5 59905 68930.5 71358 66105 54841 62811.5 68836.5 59519.5 64250.5 77974 74848 64535.5 83955 55977.5 121516.5 77769 99963 89167.5 59623.5 53948 59116.5 52611.5 57893.5 56886.5 61961 57360 56520.5 57623.5 Catechol 152968 180911 171178.5 154401.5 130908.5 210262.5 250871.5 93209.5 130994 103290 94916 112305.5 126920 100365 99878 131366 153752.5 196849 143251 100583 117196.5 147888 177132 233075 164596 184974 128039 155411.5 118323 180501 105729 115755.5 145620 212395.5 104640.5 164818 95515 160311.5 131796.5 95773 99531.5 171739.5 71908.5 98184 86437.5 69240 72504 131547 111711 90510 115022.5 145986.5 132380.5 79707 170187 183648 159417 166553.5 95633.5 370567 117417 169877 175376.5 113525 99836 115791.5 100832 115330 96682 131602.5 110981 90905 144653 N-Acetylimidazole 42755.5 43798.5 43715 41536 41793.5 48741.5 51293.5 35753.5 41522.5 39207.5 36570.5 38669.5 40479 36212 36595.5 42003 43865.5 47680.5 43298 37511 40757.5 40793 44564 49607 43338.5 48336.5 40919.5 42584.5 40603.5 45282 40529 39039 43921.5 50509.5 40780.5 47871.5 39688 45336 42727.5 39741.5 38847.5 43677 34743.5 37889 35828 33728 32459.5 40221.5 36932 38047 38347.5 39339.5 39355 36372.5 44653.5 45419 42287 43094 35431.5 62894.5 36936.5 43432 45305 38813 36167.5 39330.5 38304 39159 41229 42146.5 42637 40089 40604 2,3,5-Trimethylfuran 11385 15109 11263.5 10715.5 11100 14028 12728.5 9114 12318 13610 8939.5 12062.5 11262.5 9566.5 14725.5 11444.5 10489.5 11452 13064.5 11267 10858 10468 11906 13987.5 12864 12869.5 10399.5 11864.5 11548.5 18317.5 16672 11476 11707.5 12681 10353 11981.5 9306 11358.5 11602.5 10764 9836 11368 10610.5 12253 10140.5 9921 9774 11496.5 11260 9915.5 10499.5 10421 10017 13058.5 11728.5 12286.5 12612 13089.5 10342.5 15064.5 11472 12745 11895 15368.5 17327.5 16121.5 15705 16209.5 16631 19419.5 17411.5 18337.5 16361 Pyrrole-2-carboxylic acid 52515 46305.5 43087.5 42295 40988.5 43076.5 35699 37230 44273.5 44432.5 37663.5 42992.5 43542 44804 44049 39236.5 49984.5 52571 39822.5 39671 51792 51964.5 40070.5 45095.5 36370 47478.5 39113.5 45957.5 51391 43563.5 47029 43717 42859 54610.5 39741 43403.5 42257.5 47692 41542.5 40549 37357.5 33500 46568 44297.5 36085.5 33707 36343.5 48932 45267.5 41029.5 42697.5 41162 40111.5 41377 46765.5 42020 35440 55346.5 40397.5 42771 40356 44528.5 46648 27729.5 24759.5 28001 29242.5 27731 29097.5 29219.5 28575.5 29053 26542 Cytosine 16238 16343 15146 16132.5 13544.5 17286 18493 12046.5 15687.5 14392.5 12738.5 12885 13954 13464.5 12938 13176.5 16482.5 17883 17587.5 12458 13868.5 15001 16472.5 16519 14146 16485.5 14598 15752 14295 16039.5 13998 13843.5 15812.5 16961 14775.5 16016 13803 16391 13835.5 14385 13435 15701.5 64549 35389.5 12107.5 26584 114643.5 16188.5 16245 13044 15509.5 15211 13437.5 13583 15014.5 16607 14766 16256 14490.5 21221 14973 15897 15277.5 13944.5 13146.5 13595 13773 14489.5 14865.5 14933 15260.5 14157 13820.5 N-Acetyl-2,3-dihydro-1H-pyrrole 5524 5390 5523 5819.5 5030 5747.5 5454 5064.5 5276 5457 5165 5469.5 4692.5 5581.5 5322 6252 6044 5617.5 5576.5 5432.5 6463 5361 5396 5213 5646 5447.5 5952 6465 4913 5236 6683.5 5233 5104.5 5387.5 4622.5 5699 5978.5 5090 5171 5709.5 4840 5062.5 5858 5498.5 5174.5 4639.5 8175.5 5133.5 5641.5 5472.5 4799.5 4992.5 4538 4922.5 5200.5 4878 4507.5 5624 4875.5 6689.5 5657.5 5885.5 5752 4696 4215 3915.5 4070.5 4060.5 5085.5 4704.5 4718 4511 4081.5 Histamine 33004 33487.5 33887 31604.5 38428 33992.5 30598.5 31703.5 34369 29076 31822 32862.5 33922 33014 33833 31733 34752.5 34556 39415 30906.5 33439.5 30343 34595 31127 33496 44239.5 34515.5 41916 36356.5 36569 38515.5 29301 33953.5 29505.5 33737 43505 36012 38525 34393.5 38558.5 35653 33879 30387.5 32000 37828 35388.5 32194.5 39821.5 32346 34393.5 36037.5 33350 30269 31072.5 32858 30477 30418 36076.5 29054.5 31008.5 28800 36569.5 37428.5 29061.5 27538 30078 29510 27760.5 29493.5 29762.5 30597 29420 27666.5 Methylphosphate 7309 5885 6191.5 5966.5 6032 8499 13944 6051 7687.5 10932.5 5860.5 6656 7542.5 6873 5208 6780.5 7878.5 7576 7595.5 8531.5 7461.5 6921.5 7326 5101 5962 5209.5 7774.5 9395.5 7386.5 6074 7577.5 6383 6570 6117 5984 5880 5682.5 6508.5 6196 6849.5 6594 5841.5 7240 6085.5 7346 5327.5 6335.5 5736 6833 5727 6113 5317.5 6133 5006 5575.5 5545.5 5084 5588.5 4994.5 6369.5 5541 6799.5 7839 4700 4247 4569 4457.5 4850.5 4243.5 4674 4743 4100.5 4846.5 2-Thiophenecarboxaldehyde 4833 4997.5 4459.5 4222 4928.5 5213.5 5727.5 5040 5150.5 5409 4749.5 4939.5 4917 5030.5 4902.5 5096.5 4638 5037.5 4845 4742 4992.5 4800 4937.5 4436.5 4458 4721.5 4832 4776.5 4660 4471 4652.5 4309 4635.5 5031 4360 4414 4700.5 4763 4458.5 5316 4845.5 4362 4931.5 4524 5110 3974.5 5121 4486.5 4950.5 4642 4906.5 4254 4182 5486 4308 4780.5 4309.5 4367.5 4672.5 4738.5 4619 4561 4930.5 3943.5 3902 4071 3630.5 4186.5 3666.5 4052.5 4036 3755.5 4046 Furoic acid 218630 198643.5 234651 192416 220576.5 237685 210496.5 215410.5 215765.5 204804 217960 209104.5 238894.5 204360.5 304324 248227 252738.5 234814 229397.5 209841 202508 214369 194965 190371.5 207314 235055.5 226009.5 219108 219510 224736.5 215061 233190.5 194532.5 203271 203811 172748 245178 201755.5 177309.5 245017.5 179504 181988 239196.5 205302 210272.5 178344.5 242886.5 199581.5 241028 204252.5 202069 191902 247480 206003.5 201395 212423.5 217509 221483 211914 232173.5 225199 247366 227627.5 239037.5 227112 230453.5 244959 284580.5 247072 246901 235102.5 246368.5 297713.5 Uracil 207231.5 209760.5 212685 193891 216592 224056.5 197643 194615.5 205868.5 212434 199337.5 196339 210821.5 207534 231187.5 217219 234387.5 218283.5 208433 204377 202719 210311.5 203637.5 183618 195682.5 220934 224205.5 216577.5 215509.5 198674 213196.5 213831 187159.5 199794 204161.5 192357 233825.5 199820 192312 210078.5 175540 180523 218334.5 200324 195382 182729.5 201941.5 204509 215939.5 207871 198347.5 195495.5 221089 276829.5 198909.5 204083 190935 220761 217591 205998.5 227326 210935 215361 277241 271268.5 278414.5 266773 307619 286968 275341.5 263037.5 287680.5 309574 (Z)-4-Heptenal 11400.5 12364.5 13233.5 10412.5 9851 10643 10593.5 11704 12860 11715 10818 11790 12035 10399 12746.5 11551.5 13044 11592.5 12354.5 13062 10947 10045 10046 12443.5 11490 12838 11313 10740.5 16651.5 16231.5 13983.5 13563.5 11605 11556.5 11405.5 10673 10492 11386 11407.5 10656 10550 12656 11298.5 11388 11219 11854.5 10827.5 13219.5 16024 11112.5 11205.5 10732.5 12631 17658 10957 12124.5 12072 13388.5 10911.5 10747.5 16046.5 14856 14896.5 21020.5 22910.5 25655 22088 21804.5 23806.5 27122 25725.5 25446.5 20513.5 2,4-Dimethylthiazole 11897 11963 12462.5 12049 12419.5 12243.5 11253 11709.5 11326 11452 11375.5 11546.5 12087.5 12422.5 12548.5 11366.5 12626 12087 14409 11657.5 11997 11414.5 11344 12137.5 11803.5 11762.5 12213 11752.5 11732 11677.5 11451.5 11891 11007.5 11967.5 12090.5 11002.5 11901 11554 11049 11762.5 11114 11221.5 14270.5 119330.5 10898.5 36950.5 20875.5 11850 13515.5 11221 11564 11295 11879 18888.5 11511.5 11408.5 11308 12444.5 11699.5 12025 12198 12188.5 11721.5 12529 12156 12130.5 12144.5 13365.5 12469 11831 11769 12177.5 12838 Pyrroline carboxylic acid 30947.5 31786 28219.5 27915.5 31713 35965.5 31528.5 30679 33358 35808.5 28343.5 31139.5 30646 28666 32527 31522.5 33391 31659.5 35031 27515 33184.5 28824 29358.5 31023 28751 33766 28415 33042.5 31057 29313.5 31109 31730.5 33046.5 31473 33195 31332 31734.5 31136.5 29215 28004 30654 30242 31591 53670 32121.5 36100.5 29439.5 33009 32770.5 27430 28570 28500.5 28685.5 34017 29196.5 28791.5 28413.5 30295.5 30744 28521 27541.5 30994.5 28738 23790 21800 27954 23593.5 24616 25123 24015 25074 25341.5 22558.5 Creatinine 300863 299179.5 287524.5 287254.5 281186.5 291497 301387 267133 297497.5 267190.5 284883 285893 250955 278186 269108.5 285476.5 298524 270655.5 314442 236797.5 264848 241797 239103.5 349442.5 277952 257806.5 305869.5 296183 274668 283924 288029 263807 259195 241633.5 285136 255468 268271 266832.5 287402.5 287522.5 270502 296215.5 284429.5 253570 274352 312184 286343 286088.5 314540.5 284383.5 286250.5 250054.5 259736.5 296007 254688.5 269020 283038.5 286071.5 261427.5 240764.5 294121.5 314271 274901 148805.5 140056.5 143460.5 138032.5 141067.5 147751 147129 143165 152048.5 140039 Caprolactam 14334.5 14067.5 13719 14059 13550.5 13809.5 14105.5 12654.5 13977 12305.5 13336 13416 12057 13527 13106 13537.5 13757 12666.5 14903.5 11042.5 12216.5 11911 11127 17105.5 13529 12160.5 14255.5 14017.5 13141 13693 13415.5 12620 12082.5 11330.5 13346 12154 12652 12016 13645.5 13778 12743.5 14283.5 13490 13494.5 12851.5 15957 13308.5 13624 15156 13822 13860.5 11828 12414.5 14011 12760 13128 13837 13736.5 12448.5 11288 14843.5 15254 12730.5 6638.5 6326.5 6415.5 6309.5 6428 6568 6506 6497 6540 6444 2-Furanmethanethiol 15754.5 16747 16030.5 13953 19491 18014 14665 17040 16036.5 15915.5 14322.5 13247.5 15176 16496.5 17652 16579.5 17101 16424 16824.5 14816.5 15300.5 13072 14293.5 19189 15713 17565.5 15606 18567 16779 14740 16736 15809 14445 14556.5 15681 12585.5 15942.5 16627.5 14329.5 13415 14954 14162 14344 15566 15717 12679 18658.5 14354 14898 14140 15794.5 15421 13455.5 14127 16940.5 15400.5 13483.5 14486 14684 15429.5 16814 15347 16140 12310 12587.5 11077.5 12164.5 12710 12539 13118 12087.5 12556.5 12626.5 2-Hydroxy-2,4-pentadienoic acid 233241.5 228422.5 228762 209294 268166 248218.5 214465.5 240874 222362.5 238442 205396.5 208533.5 208415 207174.5 228460 236622 233694.5 225852.5 238664 207377.5 222941 199136.5 210847 250097.5 218838 235589 219090 260116 229853 206561 244270.5 222021.5 214283.5 206387.5 218509 204699 203373.5 227520.5 206595.5 197339.5 209267 195606.5 224198 213317 217234 204568.5 247248 205658.5 224248.5 208198.5 222532 211386.5 200533 218465 233026.5 210042 199147 214964.5 203330.5 227305.5 223784 211431.5 225773.5 188216.5 195155 183777 189294.5 196623.5 194168.5 196183 191246 201487 194357.5 Dihydrouracil 71289.5 71183.5 72147 64818 83488 75968 67856.5 72778.5 74561 72796 64348.5 64353 65044.5 64725.5 74380 74691.5 76923 70473.5 78274.5 62974 73115 63708.5 69644.5 77875 69650.5 77876 71240.5 82758 73295.5 64472.5 82245 69396 69949 66776.5 70639 70863 72089.5 74627.5 68090 69724.5 67105.5 61260.5 67609 66615 67781.5 67474 72108 67326 68910 65456.5 71072.5 65632.5 63656.5 68608.5 75328 64166 60542.5 69674.5 66929 70893.5 68899 69494.5 72877 59749.5 56983 57794 57681.5 58850 61929 59419 60018.5 64765 57791 Delta-Hexanolactone 23486.5 24413 24182.5 25111 22966.5 25768.5 24057.5 23097.5 24710.5 23332.5 22989.5 23613.5 21816 22705.5 23239 24067 24658.5 23213.5 25755.5 21182 22867 20863.5 21279.5 28772 22910 22953 26185 25462.5 23301 23609.5 23953 22644 22996 21045.5 23984 21908 23256 23295 25330 23533 22173 23867.5 23601.5 22541.5 22507.5 25390.5 24946.5 25204.5 25268.5 24559 23601 23251.5 21238.5 24255 22561.5 22910 22325.5 24897.5 22147.5 21675 25316 24644 23527.5 26980.5 27386.5 27619.5 25165.5 24600 28273 30223 27527.5 29273.5 25689 Nitrosopiperidine 9932 8066 9621 7794.5 9850.5 8427.5 7674 7810.5 8098 9327 9112.5 7077 7685 8608.5 9484 9610 8774 8123 8219.5 7773.5 7852.5 6513 6953.5 9593.5 8126 8606.5 8298.5 8375.5 7853.5 7566.5 8337.5 7544.5 8128 7365.5 7933 8287.5 7253.5 8302.5 7719 7647.5 8113.5 7968.5 7226 8082.5 7641 7740.5 8035 7439.5 7838.5 7636.5 8449 7795 6966 7482.5 7722.5 7279 6960.5 8583.5 7801 7335.5 7735.5 7520.5 9290 9437 8566.5 9227 8618 8423 10093.5 9902.5 10231 9889 8334 Heptanone 3213.5 3551 3022.5 3371 3171 3273.5 2840.5 3202.5 3129 3487.5 3069 2874.5 3336.5 3008 3155 3197.5 2963 3408 3253.5 3068.5 2999.5 2984.5 3027.5 3171.5 3139.5 3156.5 3249 3214 3742.5 3233 3082 3896.5 3167 3336 3129 3332 3617 2900.5 3256 2996.5 3097 3294.5 2939.5 3344.5 3156.5 3217 3332 3010 3235.5 3120 3423.5 3101 3203.5 51665 3057 2974.5 3764.5 3143 2852 3349.5 3038 3072 3182.5 3546.5 3105 3261.5 3096.5 3593.5 3488 3524.5 3153 3428.5 3501.5 Proline 1609915.5 1273228.5 1589150.5 1176162 1506250 1537849 1265991.5 1679639.5 1408537 1373677 1295567 1341134 1152483.5 1268962.5 1430065.5 1517723 1384830 1306024 1540293 1167304.5 1451449 1045001 1244097 1280636.5 1364367.5 1256569.5 1383430 1773550.5 1396060.5 1206125.5 1260551 1121394.5 1614167.5 1145849 1188701.5 1205539.5 1214753.5 1275282 1448352 2059577 1294711 1181603 1283807 1139268 1327685.5 1135841 1190737 1339937 1361270 1252280 1187506 1229521 1245314 1670157 1511803.5 1127456 1047659 1289081 1248149.5 1362976.5 1248043.5 1486854 1368064 892525.5 858317 907852.5 903861.5 860809.5 868173.5 878127.5 860302.5 958849.5 835661.5 Fumarate 84760.5 216825.5 73190 65564 74061.5 86891 104471.5 131449.5 92349.5 95940 84461 88912.5 76564 59935.5 63729 116386 107135 96183 117071 74640.5 83311 63155 68419.5 81450 120561.5 83371 74979 84360 69485 62882.5 69329.5 108555 76494 110608.5 67957 58388.5 86893 70759.5 63646 70148 68689 65771.5 216662.5 64471 114565 76703.5 122450 70735 118904.5 106145.5 74552 95479.5 69778.5 680961 97100.5 97713 88057.5 60784.5 90935 103860.5 144012 78855.5 87059 70524.5 76566.5 87134.5 76981 86992 68816.5 75031 65641 72788 94396 Ketovaline 92511 95357.5 80220.5 87307 85536 86799 80024 93304.5 89088 126207.5 83318.5 83569 77244 94809 81805.5 95101.5 85736.5 92273.5 87591.5 75867.5 90429 78727 80685.5 80238 88572 87375 91334.5 94276.5 90642.5 78768 92408 86077.5 81397 81448.5 87018 105214.5 81950 85888.5 80650 85054 81167.5 80541.5 90476.5 100351 101256.5 101042 107743 77798.5 105909.5 99641 89649.5 99321 94102 99572 97551 86037 84329.5 86140 80973 85768 96701.5 76827 88111.5 66852 64729 63503.5 66937.5 69343.5 64541 65035.5 61923.5 64975.5 74343 1-Isothiocyanatobutane 92511 95357.5 80220.5 87307 85536 86799 80024 93304.5 89088 126207.5 83318.5 83569 77244 94809 81805.5 95101.5 85736.5 92273.5 87591.5 75867.5 90429 78727 80685.5 80238 88572 87375 91334.5 94276.5 90642.5 78768 92408 86077.5 81397 81448.5 87018 105214.5 81950 85888.5 80650 85054 81167.5 80541.5 90476.5 100351 101256.5 101042 107743 77798.5 105909.5 99641 89649.5 99321 94102 99572 97551 86037 84329.5 86140 80973 85768 96701.5 76827 88111.5 66852 64729 63503.5 66937.5 69343.5 64541 65035.5 61923.5 64975.5 74343 2-Methyl-1-methylthio-2-butene 91294.5 76715 91218.5 68647.5 89485 85075 72615 96695.5 81831 77255.5 77066.5 75636.5 68612 79945.5 83516 85334.5 79243 78214 85781 70047.5 84135.5 63144.5 73615 73385.5 78536.5 74733 83201.5 102621.5 81982 71233 73692 68413.5 92833.5 67266.5 70283.5 72901 70736 74743.5 82381 117488 76434 68611.5 73358.5 67809 80326 69638 70628 76304 80330.5 75694 69072.5 71339 73299 94904.5 86373 67541 62998.5 73946.5 75790.5 77737.5 73725 84639.5 79253.5 53584 52806.5 55703.5 55599.5 54000.5 54884.5 53814.5 52567.5 59218 52795 Hexanoic acid 39634.5 31362 33052.5 27843 34831 35323.5 31046.5 33573 36471.5 34227 29487 31104 32736 31279.5 33423 33956.5 33489.5 34735.5 34179.5 30685 32292 30284 30758 32305 32711.5 33961 30070.5 34150.5 34227 31647 34153.5 32407.5 34641.5 40073 38731 30839 30771 34864.5 32781 37769.5 37017.5 33980 33447.5 29718.5 33022.5 30752.5 33206.5 32876.5 32521.5 30695.5 28278 30107 31318.5 48280 31276.5 29397.5 27489 31364.5 30290 31755 28544.5 31486.5 34488 39212 40967.5 39084.5 39079 40682 40232.5 45930.5 39229.5 40197 41333.5 Aminopentanamide 7152.5 6604 6485.5 5770.5 6607.5 7252.5 6308.5 6619 6591 6668.5 6475.5 6033.5 6455.5 6202 5967 6371.5 6457.5 6602.5 6939 5864 6168.5 5742.5 6373 6466.5 6444.5 6714 5837 6901.5 6538.5 6001 6603.5 5919.5 6759 6927 7117.5 6327 6442 6437.5 6514.5 7062 6607 6539.5 6457.5 6027 6236 6113 7032 6564 6803.5 6546.5 5972 6151 6495.5 8497 6552.5 6312.5 6289 6401.5 6164 5688.5 6169 6277 6254 7064.5 7385 7503 7226.5 7122 7388.5 7308 6892 7108 7221.5 Homocysteine thiolactone 5524 5993.5 4080 3944 3947.5 4196.5 4324.5 4510 4610.5 4639 4426 4478.5 4476.5 4240 3933.5 4319.5 4852 4704.5 5191.5 3700.5 5238 4095.5 4043 4762 5119 4628 4136 4501.5 4330.5 4087.5 4757.5 4854.5 3939.5 4899 4499.5 3920.5 4531 4222 4136 4046.5 4132.5 4192.5 5530 4094 4313.5 4131.5 4682 4509.5 4617 4388.5 3740 4098.5 3980 11003 4286.5 4041.5 4033.5 4789.5 4440.5 3689.5 4296.5 4331 4419.5 3399.5 4128 3715 3739.5 3799 3951 4093 3606 4089 3760.5 Aspartate semialdehyde 24523.5 19244.5 22626 20892 21142 21245.5 20150.5 22727.5 22512 24143 21841.5 22749.5 24579.5 26130 21727.5 26240.5 25971 22462 23330 28289.5 23322.5 29090 25834 32670 20340.5 31549 21918.5 22303.5 21394 26269.5 25360.5 49066.5 20372.5 25309.5 28506 18554 29509.5 24390 23530.5 19102.5 20222.5 20297.5 25833.5 23410 19646 24205 29553 20590 27918.5 20413 21201 21025 28979.5 23973 20611.5 31475.5 26400 22705.5 27558.5 27239.5 31852.5 20359.5 21168.5 19209.5 19080 18343 19123.5 19718.5 20706 19521 18628 21743.5 21103.5 Benzeneacetonitrile 105151 128887 120238.5 109017.5 128246 122889 126234 127765 136894.5 122553.5 113942 108977.5 108355 115335.5 108214 129733 117384.5 128766.5 116328.5 104371.5 125376 112018 119840.5 96072 133327 119535 136771 136892.5 122424.5 117697.5 139526.5 114469 131075 108353.5 141720.5 123867.5 114807.5 131975 131071 135375 125910.5 131890 87132.5 102016 121284 125774.5 94742 132074.5 116883.5 124927.5 133422.5 142795.5 113457 96928.5 119612.5 124093.5 98624 108028.5 111083.5 112793 111190 145229 132173 180183.5 152602 172280.5 190909 168514.5 174385.5 171605.5 189766.5 192762.5 183125 Valine; Betaine 1610095 1963573 1694475.5 1541743 1720015.5 1886625 1659108.5 1819617.5 1820053 1754723 1536166.5 1718914.5 1497973.5 1833684 1416833.5 1908105.5 1961245.5 1937733 1768127 1502251 1733972 1508589 1617436 1479176.5 1983150.5 1715667 2050952 1953740.5 1970027 1608362 1757871 1499517.5 1696048 1474212.5 1763177.5 1776587 1751414 1690916 1749527.5 2134107 1737783.5 1661424 1563116.5 1574864 2108489 2012756.5 1714175.5 1619224.5 1829851 1929101.5 2060570.5 2063701 1618315 1932502 1552639 1491178.5 1503503.5 1663291 1567065 1535299.5 1640639 2043911 1778400.5 1276690.5 1127262.5 1275007.5 1299957 1177976 1255488 1226870 1204816 1329845 1162892.5 Dihydro-4-mercapto-3(2H)-furanone 3497 3242.5 3704.5 3224 3864 3722 3358 4229.5 4056 3480 3935 3227 3113.5 3448.5 3895.5 3993 3967 3793 3201 3671 3706 3419.5 3241 3665 3307 3259.5 3432.5 3761.5 3939 3763.5 3854.5 3212 3317 3222 3462 3477.5 3527.5 3568 3470 3372 3842.5 3142.5 4423.5 3453.5 3430 3337.5 4898.5 4056 3883.5 3147.5 3221.5 3776.5 3827.5 4385.5 3223.5 3544 3371 3011 3295 3664.5 4252.5 3217 3670 2441.5 2628 2241.5 2266 2648.5 2536 2428.5 2632.5 2532.5 2699 Succinate 218792.5 232467.5 215141.5 213766.5 230878.5 266075.5 234067.5 255945 247485 236172.5 216399 224898 239435 236871 287672.5 251824.5 264613.5 241173 250611.5 226219.5 251504.5 219491 225564 213052 225951.5 240139.5 226871 230730.5 227039.5 229321 238079.5 219784 226576 213100 240572.5 216166.5 241978.5 230562 223418 236566.5 219126 211438.5 229276.5 243229 216733 211968 223116.5 222077.5 222773.5 219393 230964 223207 219179.5 244448.5 211306 212445.5 207887.5 230742 214103 238286.5 239443 222138 235089 257590.5 272446 286807.5 246876 334631 239642 303473 220877 249006.5 323006.5 5-Hydroxypentanoic acid 138962 201692 127858 132773 147526 169700 148274.5 715437 186510 171447 180858.5 145445 120276 147815.5 1052784 137415.5 158724.5 141426 136517.5 118743 171013 128908.5 144133.5 131192 204346 186860 141969.5 154801 162733.5 146405.5 151351 128197.5 154629.5 132762.5 150050 189846.5 153215.5 132139 129792 160144.5 190459.5 144256.5 192697.5 368953.5 217383.5 227552 161091.5 166792.5 240134.5 204181.5 158445.5 147208 153053 226186.5 219483 136106.5 232972 160824 131258 135312 164971.5 139518 180794 115442.5 112275 108061 112839.5 114026.5 115589.5 115047 107511 123903.5 117811.5 Diisopropyl sulfide 92695.5 116679 100914.5 93823.5 102873 111871.5 100699.5 150023.5 107956 102644 94288 97280 85064.5 106638 161510 106341 111797 111840.5 101427.5 90023 102282.5 88698.5 94745.5 89968.5 118666.5 105827.5 117300 112657 116513 97082 101443.5 90337.5 104275 89072.5 107569 108470 104187 97322 102060 123841.5 109836.5 97262.5 95160.5 108151 126482 120890 102555 99285.5 111589 114713 118164.5 119729 99020 115105 99108 86565 99278.5 100860.5 93987 91166.5 101470 116347 108814 76328 70261.5 76943.5 79736.5 72692.5 74745 75045.5 72501.5 79815.5 72472 1,2-Diacylglycerol-LD-PI-pool 11365.5 11189.5 13354 12147 12557.5 14811.5 12166 12230.5 18124 12481 11336.5 12885 17244.5 12460.5 13439.5 12345.5 11120.5 11905 12653.5 12255.5 13705 12447 12052.5 12327.5 12218.5 12139.5 11766.5 13046.5 13692.5 13292.5 11490 12012 12155.5 14529.5 12300 11736 12328.5 12440 11224 12013 11655.5 11677.5 14087 13421.5 12178 17886 20759 12233.5 12654.5 11963 11671 12386.5 11015.5 12855.5 14243 12472 12194 12454.5 11706 13397.5 13612 59755.5 12190 11695 10656.5 11171.5 10733.5 11438.5 11372.5 11575.5 10890 10750.5 11042 Threonine 194886.5 217296.5 221233 219355.5 265687.5 248716 225438 270205 271707.5 196537.5 222057.5 231890.5 200339.5 184025.5 232131.5 255313.5 235242 226257.5 282693.5 197927 240132.5 184546 265023 193775.5 249980.5 254137 265019 286521.5 234362.5 211740.5 262498.5 209204.5 263643 211672 212186.5 347886 233576 219245 233266 273177.5 244745 200160.5 243061 204265 233839 248060.5 227931 245828 214553 227495 270582 224607.5 258001 252288.5 265590 183424.5 192180 232693 206253.5 195647 215975 300584 242645.5 264544.5 232347.5 277448.5 258306 252610 251157 222587.5 229619.5 273851 221088 Mercaptopyruvic acid 40526.5 40801.5 41857 34103 54144.5 41083.5 35804 42390.5 35480 43272.5 36926.5 36053 36156.5 38508 44052.5 42248 45253 38999 42878.5 36481.5 31214 33483 37606.5 48638 36224 45090 34902.5 46972 41439 36707.5 44202.5 38347.5 35429.5 36490 37359.5 35433 39360 41022.5 34614.5 33459 34180 32216 38236 34460 34638 30416.5 40198 30659.5 37591.5 33213.5 35396.5 34938.5 33290 40063 39471.5 32666 31577.5 33338 32602.5 34898.5 36785 37234.5 38302.5 27239.5 33382.5 25719 29091.5 33575 28033 29325 29363 29628.5 33809 Phenylacetaldehyde 350829.5 314356.5 324843.5 320445.5 346791 347716 302170.5 328064 307390.5 410681.5 317995 296126.5 389361 300428 409697 332032 336582.5 334549.5 370654 268914.5 375980.5 324138 279990.5 346036 346028 298104.5 314133 300202.5 368426 328902 296754.5 279291 299946.5 318376 371757 316497 298599.5 329959 295541.5 298544 293666.5 377298 319419.5 406126.5 342277.5 296993.5 276265.5 359890.5 347615 343634.5 321385 414402 401341 455919 405519.5 436252 384479.5 315692 316185 349826.5 268761.5 312556 289890 292673.5 266820 296805.5 286786.5 274687.5 249272 264629.5 273789.5 285933 305988 Cys 17777 17940 17964 17508 18848 19353.5 16361 14953.5 21294.5 20333.5 15818.5 15580 16844.5 18484.5 18354 19269 19754 18610 19681.5 18275 17677.5 15722 14649.5 18369.5 16812.5 16647 16513.5 18562.5 17558.5 18337 18175.5 19032 16307.5 14889 17102 15663.5 16555.5 15657 18820 17303.5 16821 16607 17202.5 17150.5 17609.5 15937.5 16626.5 16872.5 15388 19458.5 17801 18647.5 16757 21680.5 17580.5 18125 16551 17737.5 16221 16344 17112 19065 19296.5 10994.5 10289.5 11019.5 11154 10739 11171 10449 10327 11223.5 10784.5 Benzamide 25482.5 23604 25484.5 25101 27476.5 27759.5 24125.5 28194 27154 25326 23308 40117.5 26008.5 28901.5 26313.5 29907 26859.5 25119.5 31519.5 25060.5 24715.5 22214.5 23231.5 28371.5 24140.5 27249 22687.5 30237 22203 26015.5 24564.5 23374.5 23812 25141.5 23698.5 25452.5 24636 24946.5 21852 25462.5 22756 23455.5 24581 27165.5 24709.5 28343 26555.5 27351 24558.5 27925.5 26611 25818 22860 28413 25333.5 23612 24423.5 31302.5 26384 25984.5 29766 31134 24681 24951.5 25937.5 26303.5 22695 23740.5 23144 24854 25126 23176 24038.5 3-Mercaptolactate 6548 5788.5 6539.5 5035.5 6856 6345.5 6370.5 5994.5 5985.5 5728 5365.5 5314.5 6230 5132 6237.5 6172.5 5602.5 5793 5892 4956 5996.5 4838 5185 6828.5 5701.5 6268 4943 6465.5 6067.5 5649 6162 5308.5 4839 5631 4939.5 5820.5 7099.5 6138 5282.5 5991.5 5445 5421 7078.5 5816.5 5781 4838 8252.5 5914 5667.5 6207 6319 5994 5799.5 7587.5 5623 6308 5573.5 6212 5500.5 5646 5504 6357 5449 5994 5852 5166 6299.5 6073 5628 5712 5484 5322.5 6957 1,3-Dithiane 6548 5788.5 6539.5 5035.5 6856 6345.5 6370.5 5994.5 5985.5 5728 5365.5 5314.5 6230 5132 6237.5 6172.5 5602.5 5793 5892 4956 5996.5 4838 5185 6828.5 5701.5 6268 4943 6465.5 6067.5 5649 6162 5308.5 4839 5631 4939.5 5820.5 7099.5 6138 5282.5 5991.5 5445 5421 7078.5 5816.5 5781 4838 8252.5 5914 5667.5 6207 6319 5994 5799.5 7587.5 5623 6308 5573.5 6212 5500.5 5646 5504 6357 5449 5994 5852 5166 6299.5 6073 5628 5712 5484 5322.5 6957 Diethyl disulfide 1934.5 2018 2136 1956.5 2214 2311.5 1883.5 2271.5 2016.5 2241 1872.5 2028.5 1828 1965.5 2185.5 2261.5 1729 2486 2648.5 2488 2042.5 1864 1972 2989.5 2028.5 2139.5 2117.5 2098 2151.5 2395.5 2107.5 2138.5 1927 2243 1937 1832.5 2312 1928.5 1911 2066.5 1832.5 1810 2206.5 1999 2205.5 2124.5 2024 2104 2181 2105.5 2191 2364 1785.5 1837 2173 2481 1969 1953.5 2012 2047 2011 2205.5 2585.5 1825.5 1765.5 1650 1897 1764 1672 1580.5 1525 1674.5 1646 Benzoate 150685 179178 191804.5 137680 179726.5 168286 156045 143155.5 134025 146668.5 157372.5 145025 217725 141613.5 168827.5 143323.5 135743.5 143741.5 181123.5 127625 136107 185007.5 168816.5 220798 138978.5 135633 173781.5 145212.5 122558.5 156297 130411 158878.5 145894 155774.5 154072 147884 143928 178088 133164 135019.5 130369.5 138872.5 197794.5 158414 156129.5 139930 161805.5 170900.5 155054.5 185816 175346.5 163291 147684.5 176010.5 152922.5 224198.5 272644 155731 163460 201138 154144.5 165450.5 159227 144059 120066 136374.5 126882.5 128717 199836.5 132112.5 127743.5 118008.5 134854 Phenylethyl alcohol 42134 42073 46260.5 42381.5 41209 40682.5 38491.5 33901.5 38176.5 37095 38921.5 36278 53298.5 37309 45429.5 40724 36012.5 38324 42975.5 34480 39446 57133.5 48953.5 47578 37896.5 39684.5 43124 39064.5 42763 54586 35763 42640.5 39294 43981 59008 39332.5 39148.5 51121 40564.5 35335.5 35226 41161.5 32787 40519.5 35112 37535.5 36508.5 44002.5 39752 36826 41052 40387 41101 35320.5 44577 58201 56883 38999.5 39823 49378.5 37689.5 41035.5 37823.5 48261.5 45661 48291 42813 47970.5 51555 52370 46649 50226 64586.5 Trimethylpyrazine 7371.5 7504 8213 8052 7656 7781.5 7701.5 7056.5 6952.5 6400.5 7869 7424 9802 7374 7977 7693.5 6658 6940 8243.5 7264.5 7151 10321.5 8311 8407 7459 7229 8294.5 7285.5 9129.5 9882.5 6346 7481 7395.5 8019.5 9617 7674.5 7462 8720.5 7204 7838 7089.5 7880 6473 7728.5 6738 6954.5 7133 8135.5 6926 7231 7351 7891 7684 6865.5 7523.5 9351.5 9499 7180.5 7447.5 8726 7637.5 7155 7400.5 7779.5 8240.5 9391 7440.5 8808 9548.5 9282.5 9126 9536.5 10466 Santene 1520 1868 1720 2155.5 1557 1957 2153 1990 2117.5 1946 2270 2403 1561 2149 1554.5 1559 1673.5 1454 1917 1796.5 1957.5 2123 1750.5 1413.5 2723.5 2055 4382 1914.5 2373 2012 2176.5 1521 1636.5 1916.5 2132 1869.5 1645 2277 9925.5 1817.5 1768 1665.5 1460.5 2226 1637 1838 1363.5 1711 2004.5 2939.5 1618 2114 2863 1824.5 1948 1657 2225.5 1601.5 1369.5 1627 1559 1650.5 2013 1402 1420.5 1288 1333 1320.5 1235.5 1419 1272.5 1478 1646 Nicotinate 62314.5 65072 66787 63036 67336 68566.5 64159 61970.5 66598.5 67632 57062.5 69279.5 60268.5 60578 71461.5 67390 72798.5 69471.5 71837 67878.5 62603 58285 57383.5 60716 61003 62910.5 58434 74119 60373.5 65176.5 59910 60857 60600.5 62104.5 64017.5 61888 61566 64331 62758.5 60152 62426 55668 80978 65518 59817 60365 60940 60677.5 63102 61991.5 66492.5 56553.5 59017.5 74105 62457 60951 61981 61500.5 59497.5 59590.5 72511.5 65956 62986 50034.5 43839.5 46072 45260.5 46139.5 47979 50053 48891.5 48684 46094.5 Anisidine 18096 18596.5 17709 17550 19288.5 20494 16259 15441.5 19491.5 18264.5 18452.5 19418 18502 21875.5 18010.5 18255 16705 20317 20615 17917.5 17123.5 17495.5 17432 18046.5 19062 21102 16307.5 17678.5 16123 18030.5 17359.5 16425.5 18030 19217 15968 18999.5 16425 17375 19521.5 16501.5 17631 20285 16726 18371 15730 16249.5 15724 16490.5 15680.5 15444 16279 17926 16433 17180 18698.5 17670.5 17538 21818.5 15513 25149.5 16906 18421.5 20081 14440 14357 14743.5 14357 14841.5 14715 14553 15563.5 15056.5 14924 Orcinol 52247 51969 58989.5 64659 66471 62579.5 73466 44051.5 59454.5 37831.5 43702.5 45400 58747.5 37894.5 36690 47234 34329 41880.5 56830.5 56439 41394 67393.5 39453 117063 59181.5 56624 51568.5 63888.5 43012 82757 42385.5 45660.5 44322 67863.5 35261.5 52216 56006 44424.5 72482.5 43742 46288.5 43623 31473 40774.5 31871.5 33217.5 28121 52964.5 32091.5 37942.5 46250 41799.5 36937 53612 54201 44633 51001.5 189492.5 34743 51406.5 43482.5 66692 51393 28839.5 29913.5 29559.5 30235.5 30505 28804 29975 29833.5 29399 29221.5 2,3-Dimethyl-2-cyclohexen-1-one 10446 11782 10709 10897 10555 11573 12091 10533 10902 10500 10560 11486 10573 10896.5 10831 10598 10862 10759 11210.5 10651 10286 11233.5 10768 11538 10788 11808.5 11144.5 11200 10445 12338.5 11335 11117.5 10895 12581.5 11537.5 11323.5 11977.5 10992.5 11614.5 11380 11515.5 11728 10651 11402 10554 9948 10529.5 10862 10389.5 11089 10853 10993.5 10453 12347.5 11268.5 11164.5 10398 12894 12096 11269.5 10893.5 11352.5 11111 26564.5 27965.5 31090.5 28296 26920 29871 33806.5 31496 30465 25013 Taurine 1064435.5 893840 962270 881780 794520.5 847456 982613 804563 1085541.5 850293 877774.5 729955.5 1117149 941822.5 737006 1133573.5 874574 1039520.5 1081158 977523.5 1133794 1144918.5 1047946.5 912647 923805 1130140.5 976824.5 1340858.5 1147566.5 848260 1149086.5 1036943.5 1015980.5 1097904 1012814 1018510 1242476 953417 879626.5 1114005 876407 913750 832680.5 886982.5 835148 904963.5 882509 908128.5 892629.5 833698.5 830573 1017314.5 996162 1081915.5 827789.5 886140.5 813457 980087.5 974573 952100 925261 900310 888475.5 2352115.5 2258432.5 2644052 2062205.5 2386920 2203467 2489874 2257591.5 2236481.5 2391737.5 6-Acetyl-1,2,3,4-tetrahydropyridine 5902 6204.5 6519.5 6161 5896 6325.5 6232.5 5721.5 6122 5629 6144.5 5392 6998.5 6578 6467 6299 5407.5 6330.5 6170.5 6605 6096 6642 5733.5 7128.5 5985 7133 6332 7714 7011 6562.5 6711.5 6432 6080.5 6542 6774.5 6849.5 7424 6123 6285 6606 5921 5863.5 6013 6660 6035 5977.5 6396.5 5814.5 6066 5691 5911 6075 6197 6792 6329 6214 5926.5 5936.5 6123.5 6284.5 6491 6794.5 6367 12903.5 12634 16448 12164 14739 12115.5 14091 13186.5 12343 14464.5 2-Hydroxyethanesulfonate 33001.5 48002.5 39446 30499.5 32111.5 33285 33132 42229.5 35255 32296.5 30781 33022.5 29252.5 35749.5 118616.5 38460.5 35197 36624.5 38181.5 36522.5 31057 33772.5 30972.5 116602 52415 46407.5 33850 32906.5 33721 41107 32921.5 38261.5 32143.5 33890.5 38730 28398.5 39130.5 31355.5 32684.5 34705.5 34903.5 31223.5 40853 31174 39615 37506 38038 30913 33736.5 35176 37693.5 31513 36549.5 35367.5 44588 81351 41180.5 29294.5 33464.5 33235.5 38048 31765 32932 48632 44912 47780 37561.5 48853.5 46069.5 47196 45935.5 49659 55297 Thymine 73979.5 74045.5 74229.5 72130 98493 96642.5 71179.5 72272.5 79316 75889 66259.5 71835.5 74003.5 74004.5 77689 75740 77780 91261 82577.5 75545 73802.5 67664.5 69289 87644 82594 88346 71699.5 76185 76655 77579.5 75553 70960 73042 72037 74938.5 75782.5 72533.5 77842 72707.5 70717 72824 71611.5 78801 78087 76026.5 71223 74617 70802 75970.5 153698.5 77784.5 73182.5 68797.5 81818.5 84999.5 77637.5 70079 83217 71375 81584.5 75041.5 82521 77069.5 78985.5 76312.5 82032.5 77216.5 82680.5 82102 78355.5 82759 86611.5 76563.5 Sulcatone 76736 76003.5 76864.5 76815.5 76030.5 78097 76583.5 76615.5 76733.5 78742 75834 76469.5 76216.5 76250 78099 77534 77224.5 77411 76208.5 76212 77809 77020.5 77116.5 76871 78389 76444.5 75561.5 76154 77278 75997 76042.5 76950.5 77098 77622.5 76781.5 76662.5 76169.5 77569 76351 76699 76483.5 77009.5 78538 77413.5 78782 76699 78043.5 78171 77028 81968 77831.5 80862 77157 80985 79457 77587.5 77053 78389.5 81466.5 77685 77135.5 76340.5 76370 328183.5 376586.5 398110 347984.5 331100 388362.5 439352.5 416604.5 426791.5 312867.5 5-Amino-4-imidazole carboxylate 29048 28968 29157 28856.5 30969 30339.5 26614 28847.5 28317.5 28621 26860 27872 28338.5 28755.5 28638 28944 28869.5 29728.5 37287 27520 28482 28518.5 28071.5 30814.5 30096.5 30172.5 26528.5 27726 28357.5 27844.5 27776 27586 27537.5 27613 27911.5 26695 27730 27796.5 27215 26717.5 27504.5 27195.5 765152 303782.5 26729 151965 1328864 29028.5 37989 38152 29269.5 27649 28185 41004.5 28056 30333.5 27609.5 28359.5 26055 28597.5 28517.5 28518.5 27742.5 27950.5 26766.5 28746.5 26880.5 28302 27878.5 28041 28170.5 27836.5 28200 N-Cyclohexylformamide 2212.5 2521 2401 2391 2352 2930 2766.5 2197 2110 2813 2554 2478.5 2807.5 2717.5 2457 2522.5 2544 2444.5 2357 2798.5 3109.5 2974.5 2522 2909.5 2900 2896.5 2550.5 3136 3150.5 2700 2258.5 2686 2965.5 2816.5 2968.5 2343.5 2884.5 2767.5 2910 2843 2789.5 2327.5 4971 3173.5 2794.5 2630 6347.5 2100.5 2695 2474.5 2375.5 2977.5 2124 2587.5 2368 2212 2593.5 2278 2680 2989.5 2335 2577 2777 2611.5 2217 2869.5 2534.5 2620.5 2754.5 2330 2550 2763.5 2285 I(-) 83579.5 85968 83138 85624.5 85832.5 85218.5 79138 102076 568168 80319 85382.5 80742 82374.5 83904 945137.5 83127.5 84138.5 84676 98006 80785 81866 87734.5 77217 1604100 81717 82116 167114.5 84191.5 82136.5 84937.5 80574 79239 81136 85658 130656 81263.5 80888 908351 79715 81291 81553.5 80239 249761.5 80427 87518 127455.5 119900.5 83634 78151.5 81925.5 80472 84752 80480 165643 82277 79058.5 77856 80611.5 80141.5 81821 85339 95174 84311 90725.5 95672 90949 87834 98830 92207 89666 86577 89648 97299.5 Barbiturate 4191.5 4682 3922 3606.5 4071.5 4151.5 4505.5 4316 4685.5 4628.5 3364 4847 3762 4935.5 5058.5 4735.5 4809.5 4411.5 4031.5 4241 4392 4171 6846 5177 4665 4727 4459 4024.5 4355 3941 4052 4304 3814.5 3968 4573.5 4015.5 4060.5 4770 4003 4709 4267 4363.5 5419.5 4342.5 3976 4343.5 4651 4003 4542 4631.5 4025.5 4522.5 3911 4718.5 4029.5 4387.5 3981 4130 3998 4560.5 4437 4371 3708.5 4461 4070.5 4103.5 3900.5 4275 4485.5 4176.5 4288.5 3852.5 4190 2-(Methylthio)pyrazine 4191.5 4682 3922 3606.5 4071.5 4151.5 4505.5 4316 4685.5 4628.5 3364 4847 3762 4935.5 5058.5 4735.5 4809.5 4411.5 4031.5 4241 4392 4171 6846 5177 4665 4727 4459 4024.5 4355 3941 4052 4304 3814.5 3968 4573.5 4015.5 4060.5 4770 4003 4709 4267 4363.5 5419.5 4342.5 3976 4343.5 4651 4003 4542 4631.5 4025.5 4522.5 3911 4718.5 4029.5 4387.5 3981 4130 3998 4560.5 4437 4371 3708.5 4461 4070.5 4103.5 3900.5 4275 4485.5 4176.5 4288.5 3852.5 4190 2-(Methylthiomethyl)furan 2728.5 3105.5 3239 3105 2894.5 2975 2999.5 3218.5 3946.5 3141 2759 2978.5 2944.5 3044.5 4248.5 3078 2748 2757 2608.5 3094.5 3476 2529 4319.5 5725.5 3034.5 2939.5 2629.5 2683.5 3127.5 2646.5 2859 2863 2729 4359 2806 2904 3116.5 3582 2728.5 2945.5 2703 3113.5 4149.5 3359 3262 3653.5 7097 2693 3041.5 2649.5 3462 2880.5 2681 3392.5 3082 2886.5 2674.5 2924.5 2745 3104 3039.5 3210 3101.5 2744.5 2727 2430 2537 3369 2647.5 2648 2583 2762.5 2553 Dihydro-4,4-dimethyl-2,3-furandione 32131.5 30614 31772 42075 33604 35427 24780.5 32137 34408.5 30448.5 24530 27934 30669 30979 32486.5 33398.5 25768 36204.5 35629 32171.5 31827.5 32445.5 32159.5 42237.5 38390 33970.5 27189 30815 29189 31943.5 27273 28093.5 27856.5 34149.5 27119 29995 27674 30545 25205 26226.5 27040 30750 51556 42917 28031.5 28828.5 53054.5 31729 31097 27837 27727.5 31008.5 28865.5 35775.5 37287 33770.5 32672 36501 28359 34796.5 26987.5 30624.5 37177.5 26822.5 27420 26612 27701 30337.5 29402 29404 28902 29821 27473.5 Dihydrothymine 179419.5 178029.5 167231 170587 201771.5 201806.5 168301.5 189465.5 207881 187822 175723 190465 180621 175055.5 182532 187095.5 196932 183570 193880.5 180288 205910.5 163929.5 163837 181692 183242.5 182578 195876 205527.5 178785.5 191732 187875 176167 174139.5 170185.5 181578 166763 177749.5 170303.5 174673.5 198623 173226.5 173838 193501.5 179631 177428.5 182759.5 165278.5 169937 171229 183009.5 186260 162002 178314.5 179297 174486 175478 181923.5 168734 157699 170272.5 177444 179154.5 196830 150407 148024.5 154039 151406.5 156963.5 157913.5 152296.5 151864.5 170499.5 146335.5 Ethyl tiglate 30030.5 31249.5 31154 28643 31305.5 31558 28680 30693.5 31859.5 31505.5 28914.5 30809 33038 31037 32369.5 34670.5 34378.5 33414 31726 29344 35436 27632.5 28139.5 32876 29277 29279.5 28548 28128.5 28365 30084 27996.5 29028.5 31262.5 30064 31027.5 29630 29882.5 31755.5 29507.5 30500 30907 31161.5 35616 32803 29592 30325 32711.5 31833.5 30808.5 32726.5 33230 31149 29875.5 41613 30489 32600 49740.5 30304 29446.5 31055 32177.5 31131 33727 47846.5 52406.5 51792 48187 47364.5 52504.5 55898 52817.5 54580.5 44705.5 1-Octanal 2867 3130.5 2615.5 3155.5 3174 3198 2296.5 2686.5 3406 2967 2810 2993 2724.5 2964.5 4459.5 2789.5 3238 2922.5 3019 2848 2991 2785.5 2890.5 4549.5 2940 3077.5 2785 3014.5 2738 3413 2986 3435.5 2952.5 3637.5 3294 2734 3026 3913 2972 3307 2959 3208 3531 3279.5 2754 3230.5 3104.5 3173 2988 2954 2979 2553.5 2761.5 4422.5 3249.5 2694.5 3269 3104.5 3124.5 2719 3046 3197 2732 5535.5 5310.5 5392 5224.5 5238 6161.5 5227.5 5919 6056 4436.5 Cyanuric acid 3963 4267 3929 3646 4035 3566 4541.5 4257 4151 4002.5 4048 3591 3447 3560.5 3602 4296 3621 3799.5 5657 4462 4485 3063.5 4184.5 3942 3416 3249 3201 3890.5 3444 3404.5 3654 4630.5 3558 4295 3879 3799.5 3695.5 3735.5 3634 3734.5 3637 4424 7816.5 6154 6251 5291 4964.5 5681.5 7808 6597.5 4509 7130.5 5751 8607.5 5748 7688 6728.5 5174.5 6775 3795.5 4038 3725.5 3946 5234 4688 5096 4845.5 4152.5 4720 4823 5272 5201.5 4581.5 Oxoproline 1771008 1741924.5 1688497 1608370.5 1715127 1937240.5 1673490.5 1625325.5 1796450 1849521.5 1688761 1804561 1678995 1709633.5 1971298 1714484.5 1843948 1817619 1860408.5 1711697.5 1854033.5 1721418.5 1649977 1719730 1695767 1813242.5 1817206 1805527 1703499.5 1721387.5 1842161 1632011 1709748 1661381 1719391.5 1775660 1975710 1722922.5 1636576 1961707 1649224.5 1617827 1851739 1816379 1569151 1611431.5 1613256.5 1730436 1670245.5 1577133 1711091 1661525.5 1622820 1831110 1638972.5 1648181.5 1608705 1843912.5 1717359.5 1676287 1663526 1685708.5 1751703 1594786 1570285 1625617.5 1558243 1652629 1592972.5 1550244.5 1535041 1607657.5 1645569.5 2-Thiophenemethanethiol 12533.5 12546.5 15254.5 12888 16408 15371 12316.5 13774.5 12993.5 12668.5 13270.5 11405 13451.5 12509 14952.5 15079 14032 13508.5 13995 12678 13030 13302.5 12913 14991.5 12755.5 13949.5 13673.5 15787 14313 13541.5 15069 13127 12252 11683 13167 11887.5 13248 13827.5 11902.5 12841.5 11637 12156 13160 13397.5 12903.5 11135.5 14959.5 12994 13525 11821 12858.5 12478 14079 12210.5 14202 11945.5 12444 12832 13056 15980.5 13962.5 13241.5 13885 18023 16480 16620 17150.5 21545.5 19570.5 18317 17577 18057 21546 S-Methyl methanesulfinothioate 12533.5 12546.5 15254.5 12888 16408 15371 12316.5 13774.5 12993.5 12668.5 13270.5 11405 13451.5 12509 14952.5 15079 14032 13508.5 13995 12678 13030 13302.5 12913 14991.5 12755.5 13949.5 13673.5 15787 14313 13541.5 15069 13127 12252 11683 13167 11887.5 13248 13827.5 11902.5 12841.5 11637 12156 13160 13397.5 12903.5 11135.5 14959.5 12994 13525 11821 12858.5 12478 14079 12210.5 14202 11945.5 12444 12832 13056 15980.5 13962.5 13241.5 13885 18023 16480 16620 17150.5 21545.5 19570.5 18317 17577 18057 21546 4-Hydroxy-5-methyl-3(2H)-thiophenone 3367.5 3607.5 3354.5 3488 3838 3405.5 3447.5 3605.5 3581.5 3152.5 3064.5 3175 3401.5 3253 3441 3731 3460 3176.5 3097.5 2798 3313.5 3117.5 7797.5 3997.5 3401.5 3494 2988.5 3970.5 3231 3194 3497.5 3249.5 3253 3094.5 3802.5 2768.5 3297 3220 3087 3056.5 2855 3077 3466 3165.5 3549 2730.5 3577 3126 3951 3095.5 3310.5 3315.5 3005 3523 3974 3176.5 2985.5 3245 3167 3279.5 3537.5 3337 3359.5 3310 3265.5 2998 3379.5 3931.5 3589 3531.5 3323 3296.5 3713 Fluorouracil (FU) 13666.5 15057 13696.5 13257 14003 13260.5 13970 16751.5 14087 14778 13683.5 15387 15937 14029 14136 15136 14219 14218 14204.5 13724 13253 15510.5 15121 13637.5 19301.5 14655 13555 13736 13994.5 13790.5 13806 13466 13316.5 13601.5 13845 13660 14286.5 13626.5 13648 13711 13391 13705.5 13246 13393.5 13422.5 13230.5 13433.5 13202 13302.5 13321 13114.5 13340.5 13283.5 13469 13358.5 13315 13284 13431 13457.5 13232 13340.5 14749 13885 13285.5 13119.5 13242.5 13347.5 13300.5 13281 13332 13382 13174 13314.5 Itaconate 117694 128314.5 105297 98301 102209 112590 106349.5 117216 111537 102846 95809 101374.5 103506.5 119023.5 113813 113864 116586 108971.5 114859.5 97534 100341 93908.5 96387 111645 120774 125765 103610 103117 110285 116795.5 101158.5 107873 109472.5 114954.5 102505 95507.5 122416 114355.5 95807 105046.5 98925 94671.5 120657.5 97781.5 109367.5 94671.5 114170.5 91089.5 113963 97389 102618.5 96514.5 110149.5 100022 120119 111442.5 99681 98587.5 100736.5 117753 112982.5 112749 110565.5 107150 112891.5 109228 104488.5 121885 109559 119293.5 109420 117566 119311 S-2-Propenyl propanethioate 105401 103119.5 102412.5 96514.5 102147.5 112854 98763.5 97918 105155.5 107590 98874 107771 96985.5 103007 117492.5 101711.5 106436.5 104111.5 109693 102453.5 105758.5 99834 96326 104789.5 103273 108581 106341 105670 103774.5 108407.5 106201.5 96765.5 99420.5 100308 102813.5 102729.5 117396 102584.5 94716.5 113634 97525.5 98969.5 109500 107228.5 93714.5 94250 97320 99590 100032 93049 102842.5 99819 98941.5 108092.5 100136.5 99061 96548.5 108483 101775 101820.5 102174 101182.5 103265.5 96354.5 95197.5 96836.5 92886.5 99358.5 95811.5 95875 95263.5 96982.5 99478 4-Methyl-2-oxopentanoate 323869 362591 333552.5 281055 349341 317520 361528.5 322978 361327.5 370210.5 326924.5 309891.5 273134.5 409269.5 258573 364073.5 364643.5 305597 321969.5 261911 322088.5 287223 296176 279834.5 410579 343192.5 387286.5 411300.5 377346.5 303417 349177.5 280979.5 320814 272150 366147 281487 364305.5 333416.5 352380 371849 334102.5 331917.5 235279 348102 435637 456844 369981 299868.5 442200.5 414983 334522 413075.5 386670 286652.5 402904 322144.5 326773.5 309481 330271.5 335532.5 369514 330181.5 389618.5 207999.5 205561 224226 204157.5 231669.5 214397 212669.5 200858.5 208246 227912.5 Ethyl isovalerate 14354.5 15825.5 14857 14456 15673 16499 16645.5 14807.5 15296.5 16636 15092 16110.5 14883 16984 15864.5 16026 15579 16195 14874 13980 15149 15300.5 15445 15484 16932 16812.5 16062 16110 16971 15825.5 15871.5 15454.5 15577.5 16540 17024 15609.5 16847 16191.5 17466.5 16429 15494 16679 15313.5 15807 16974.5 16706 16440 15500 16568 16595.5 15301.5 16405.5 15846 21702 16228.5 15235 14870.5 14534.5 15574 15944.5 16136.5 15219 17735 18238 19672.5 21062 19183 19492.5 20090.5 21442 20425.5 20418.5 19911.5 2-Oxosuccinamate 2755.5 2885 2710 2618.5 2847 2730.5 2847 3131 2584.5 2813 2825.5 2809 2844 2803.5 2758.5 3093.5 2750.5 2646.5 2863.5 2572 2742.5 2872.5 2996 2723.5 3025 2702 2676.5 2761.5 2669 2726.5 2754.5 2859.5 2620.5 2764 2550.5 2691.5 2753 2764 2597 2760.5 2678.5 2646 2875.5 2891 2812.5 2627 2767 2707 2710 2679 2584 2915.5 2632.5 2715 2764 2693 2609 2682.5 2711 2683 2679.5 2862.5 2795.5 2588.5 2605 2642 2729.5 2775.5 4251 4379.5 3962 2714.5 2649.5 Goitrin 2755.5 2885 2710 2618.5 2847 2730.5 2847 3131 2584.5 2813 2825.5 2809 2844 2803.5 2758.5 3093.5 2750.5 2646.5 2863.5 2572 2742.5 2872.5 2996 2723.5 3025 2702 2676.5 2761.5 2669 2726.5 2754.5 2859.5 2620.5 2764 2550.5 2691.5 2753 2764 2597 2760.5 2678.5 2646 2875.5 2891 2812.5 2627 2767 2707 2710 2679 2584 2915.5 2632.5 2715 2764 2693 2609 2682.5 2711 2683 2679.5 2862.5 2795.5 2588.5 2605 2642 2729.5 2775.5 4251 4379.5 3962 2714.5 2649.5 5-Aminolevulinic acid 67488.5 67368.5 89372 69729.5 72108 84062 64438.5 72319.5 91013.5 70615 66801 79516.5 65794.5 66718.5 94773 71107 75180.5 70844.5 81153 69100.5 73415.5 58931.5 65837.5 83258.5 70751.5 67514.5 71156.5 90060 70228.5 67112.5 75514.5 63288 59947.5 60007.5 61881.5 74219.5 67997 59168.5 60333 67749 75239.5 71271 91051.5 72654 85895 69800 60805.5 80031 77081.5 67498 69560.5 78951 68954.5 79580 65754 65669 73686.5 69904 86101.5 66764 70306 72859 72350 71387.5 70625.5 86864 69502 69623 68391 69118 67438.5 69688 68031 3-Methylindole 53381 56074 69678 53914.5 53023.5 69242.5 59595.5 63451 69065 74757.5 45353.5 51330 50191.5 93713.5 52139 68516 53173 49055.5 71765.5 67120 78590.5 59011.5 52850 78789 59124.5 58055 57478.5 72228 50067.5 68328.5 63857 59490.5 52642.5 45026 51689 55726.5 64292 50233 62927.5 62895.5 57757 51403.5 42518.5 44935.5 51297.5 47351.5 43670 57850.5 56284 69473 53171.5 66964 58947 59698.5 56807.5 55288.5 67235.5 76136 65785.5 57938.5 77007 77220 76256 48266 44523 49866 45988.5 46988.5 46721.5 48229 48284 50613.5 47484 (Iso)Leucine 3880354 4266349.5 4159062.5 3502681.5 3938275.5 3971884.5 4237663 4071014.5 4413036.5 4308070 3679948.5 3690386.5 3605869.5 4178979 3418873.5 4338834 4617309 4073298.5 4183649.5 3525923 4029483 3561849 3727739 3448317 4722184 3906083.5 4396345.5 4744967 4343156.5 3712715.5 4063753.5 3499491.5 4032709.5 3494377 4104722.5 4066055 4180355 3805670 4125709.5 4727293.5 3995088 4148847.5 3922699.5 3604543 4798545 4854870.5 4006880 3938066.5 4166844 4392094 4954054 4786348 3992437 4617623 3703697.5 3482254.5 3680937 3876072 3784174.5 3686276.5 3921929 4782693 4219478 3217272 3061651.5 3250109.5 3334775 3113441.5 3283161.5 3186863 3137490 3557595 3096286.5 THTC 19441 19467 16523 17722 16782 17042 17012 16242 14677.5 17620 18498 17023 28699.5 17338 15504.5 16090 20442 19684 20689 14709.5 21233 21342 18194 14699.5 17932.5 20095.5 17449.5 26420.5 20169.5 14643 24483 16580.5 19738 17301 16826 16838 18155.5 19585 17752 23626 12398.5 16559 15534.5 20113 16772 17549.5 21594 14191 17401 16928 15093.5 13638.5 15697 16737.5 17696.5 15843 15531.5 29677 21034 16088 14159.5 16612 16876.5 26334 27366 24464.5 23971 25419.5 25623.5 26032 20639.5 28846 25435.5 Glutarate 151166.5 157786.5 156744.5 155283.5 170171.5 196668.5 143703 163840 169128 189802 133071.5 158558 158624 152289 195833 173710.5 170300 169091.5 176345 147288.5 168798 135558 140548.5 207633 152327.5 160283 136481 178908.5 154493 153694 174336.5 158007 153774 156594 149154.5 151982.5 144799 147588 139635.5 139033 144202.5 136108 179602.5 155447 154283 137691.5 155510 139262.5 157578.5 137888 170435.5 143789.5 139167.5 156829 153717 146364 140201 155743.5 140347 158903.5 166408.5 152933.5 161133 127849 124479.5 127049 129881.5 134794 125097.5 132898 125701.5 132765.5 131514.5 Asparagine 98002 101324.5 105878 88982.5 109755 100720 108412 92802 111846 87722 96831 97775.5 96687 96711 106863.5 119045.5 110312.5 99234 127473.5 88799 105824 104456 105870.5 100202.5 111880 125170 108674 124990.5 113374 95168.5 125590 92943.5 103820.5 101903 106384 125751 133626 115379 108305.5 124830.5 101584 94583 91353.5 95486 102510.5 113076 87624 103884.5 92880 88824 108981.5 91782 104756.5 91553.5 105066 84592 89158 102122.5 94427.5 98347 89018.5 110349.5 107046 78884 73010.5 82016.5 81342 80265 80088 76057 79556.5 92798 74512 1-Methylpyrrolo[1,2-a]pyrazine 45697 48765 50945 46803.5 52536 45251.5 50195.5 45918.5 53395.5 50016 45848 48330 45409 51217 49768 54157 48842 47721.5 53071 47110 48752 48508.5 49201 52113 52373 51038 54989 52519 48819 49498.5 51544.5 44461.5 49616 44346.5 50314.5 50632.5 57643.5 50071.5 53308 51346 50659 45711 45969 50480.5 49918.5 54343 45569 49214.5 53079 52495.5 49375.5 55634.5 52262.5 48056 52976.5 46620.5 46114.5 50572.5 46708 44917.5 53744.5 53043 49936.5 41942 40110 42854 41257.5 41536.5 42529 42269 42166 44171.5 41924.5 D-2-Hydroxyisocaproate 81313.5 90516.5 93132.5 72507 83391.5 99529.5 102627 150535 108607 95570 105302 80973 77376 98752.5 246719 102277.5 88835.5 76170 89236 80469.5 90775 78301.5 80468 87291.5 117330.5 89578.5 89251.5 99271 96958 87828.5 92873.5 82973 92297.5 79789.5 91092 80189.5 99232 84170.5 83974.5 104634 92473.5 91519.5 94536.5 125882 104356.5 104659.5 94706.5 85422 105881.5 104440.5 82638.5 94491.5 94585 108232.5 98252 88345.5 87847.5 97599 85539.5 85502 95410.5 81866 96464 86259 69180 72313 70022.5 76502.5 81929.5 76496.5 72217 80214 82278.5 Ornithine 741833.5 850238 1054764 808439 945448.5 939357.5 1188555 827166.5 988936.5 852579 773815 672550.5 857547.5 806670.5 806650 979514.5 909214 1028271.5 870575 901566 1011396.5 834882 732001.5 805314.5 853915 860039 955458.5 995974.5 954012 776141.5 902227 725279 819794 726349.5 815811.5 829084 1011877.5 764700.5 843829 1009207.5 847567.5 799128.5 858848.5 734758.5 793013.5 790458 756287 887113 676235.5 841719 1148140 878091.5 877790 808022 1051856 711824 641432.5 730253.5 766980.5 795723 737854.5 981315 935822.5 814912 728412 852196 829678 760103.5 790681.5 721424 780972.5 899397.5 687260.5 Heptane-1-thiol 369881 409659 439272.5 357294.5 399940 405285.5 463282 399506.5 434524.5 401230.5 366403.5 347157.5 371350.5 401181.5 351558.5 435776 430373 424063 398341.5 368166 422750.5 363933 362724.5 359448.5 442059.5 391344 437023 473082.5 436764 364856 405703.5 348080 386716 346946.5 396034.5 393223 427792.5 368562 406178 467674 387961 403711 390399.5 356191 432105.5 439522.5 376400.5 393163 384148.5 415909.5 499263.5 449053.5 398275 425132 411243 344459.5 350456 369241 370310 366294 370548.5 464078.5 426592 347808 322093.5 352584.5 354926.5 331291.5 345244.5 330606 337080 373848 318711.5 1-Isothiocyanato-2-(methylthio)ethane 5506.5 4309 4175.5 4239 4498 5320.5 4272.5 5278.5 4500.5 4345 4546 5246.5 5402.5 4780.5 4552.5 5794.5 5118.5 4585 4721.5 4688 5515 4892.5 4483 4426 3982 5450.5 4934 4865 4439.5 4501.5 4816 5838.5 4640 4966 5429 4465 4995 4961 4798.5 4807.5 4533 4756 5095 4656 4412 4523 4208 5122 4315.5 4192.5 4550 4124.5 4689.5 5241 3988 4535.5 4227.5 4610.5 4738 4554.5 4061.5 4554.5 4801.5 3540 3335 3560 3248.5 3420 3444 3333.5 3199 3794 3553 Aspartate 190034.5 186886 198225 178052 178028 186231.5 193144.5 180861 183651.5 204590.5 188100.5 189485.5 205685 188870.5 187641.5 192436.5 189755 192829.5 189628 183280.5 192302 219979 196124.5 196344 188360 191695 187178.5 225157 191269.5 185972 189497 183733.5 191180 193275.5 186690.5 190624.5 207512 197774.5 190238 209992.5 184410 187130 178309.5 193291.5 179382.5 183308 176225.5 188990 180561.5 177461.5 190506.5 181134 183183 185788 180564 183546 180471.5 211266.5 199501 186095.5 182521.5 190568 183571 196290 195135.5 228956.5 191310 190526 190684 196563 198689 192139.5 194269.5 Hydroxy-valine 35524 38198.5 35758.5 33581 36566 40248 35617.5 36208 39386 36343.5 32402.5 33121 32910 36152 35130.5 38706 38649 41603 37401.5 32402.5 36946 29456 34444 46791 32561.5 36668 34196.5 42178 35396 36726 37078.5 30865 32092.5 31015.5 34517 35249 36276.5 31385.5 35953 35817 31474 32987.5 40311.5 36216 36994.5 34957.5 33969 30783.5 31861 32742 37536.5 34393.5 35463.5 38963.5 36418.5 33823 33183.5 33342 33695 36941.5 34004.5 37190 37785 26135 25478.5 26971 26375.5 26353 27007 26562.5 26102.5 27887 26495.5 Malate 203605 191962.5 193936 186965 193919.5 196334.5 196702 236564 200377.5 192400 199155.5 201590.5 215937 200171 252535.5 206835 203278 198049 208727.5 204239.5 192543.5 203495.5 190489 204012 216255.5 203429 197090 230073 197151.5 204617.5 200537.5 200178.5 195124.5 197065.5 198052.5 189109 219507 193468.5 191337.5 218466 188529 190730.5 817904 248832 197044 222705 386189.5 229040.5 210393.5 192632.5 194256 190851 205405 5465679 200668 202737.5 204293 212851.5 217426 197004 206680.5 212466 198516 284856 308401 338011 322211 388473 267757.5 331886.5 267297 281082.5 435395 3,3-Dimethyl-1,2-dithiolane 203605 191962.5 193936 186965 193919.5 196334.5 196702 236564 200377.5 192400 199155.5 201590.5 215937 200171 252535.5 206835 203278 198049 208727.5 204239.5 192543.5 203495.5 190489 204012 216255.5 203429 197090 230073 197151.5 204617.5 200537.5 200178.5 195124.5 197065.5 198052.5 189109 219507 193468.5 191337.5 218466 188529 190730.5 817904 248832 197044 222705 386189.5 229040.5 210393.5 192632.5 194256 190851 205405 5465679 200668 202737.5 204293 212851.5 217426 197004 206680.5 212466 198516 284856 308401 338011 322211 388473 267757.5 331886.5 267297 281082.5 435395 S,S-Dimethyl-beta-propiothetin 20806 19559.5 20340.5 19985.5 19588 20045 19810 21199.5 20325.5 20404.5 19507.5 20280.5 21506.5 19574.5 24968.5 20376 20830 19560.5 20870.5 20190 19647.5 21039 19261.5 20801 20861 20383 19510.5 22816.5 19854.5 20340.5 20602 19313 19932.5 20115.5 19469.5 19631.5 20828.5 20806 19473.5 21783.5 19071 19753.5 54314.5 23519 19534.5 21111 30848 21873 20063 19110.5 20057 19200 20010.5 365993.5 19891.5 20172 20338 22826.5 21327 19994 19730.5 20534 19816.5 25850 28502 31415 28748.5 33274.5 24841.5 29316 24685 25383.5 36926 Deoxyribose 157027.5 106051 99874.5 171714 109910.5 164455 86367.5 95516 112230.5 75720.5 69404.5 95158 92249 97993.5 118053.5 113088.5 82791.5 121691.5 226667 88392 118906.5 105063 123264.5 479652 149445 112822 73034.5 129481 98923.5 146156 93183 100301.5 106666 107641.5 78501 123022 73044.5 89477.5 90817.5 76241.5 82615 127380.5 94262.5 93820 74732.5 76044 76807.5 88125 99044.5 76359.5 110951.5 96181 78899 246666 147760.5 135131 110610 128875.5 90117 138284 98531.5 96907 157084 69577 70221.5 68910 70771.5 72371 69425 71679 66923 69976 73980.5 Indan-1-ol 37698.5 31833.5 36095.5 31393.5 31979 31780 29899.5 27519 33964.5 31621 26762.5 35840.5 28603.5 30725.5 131873.5 32950.5 29807.5 47807 42622.5 50657.5 32184 58008.5 34227.5 55101.5 32747 38724 32604 30568.5 34181.5 34293 31853 27869.5 31497.5 33367 35315.5 34204 29009 29441 31185.5 28496.5 31620 41642 31404 341776.5 31997.5 29626.5 29930.5 38780 34061 30732.5 36085 28590.5 36547 88702 40824 41209.5 36697.5 29010 35564.5 94017 41050.5 29759 68454.5 24853 24074 24740.5 23754 24879 23292 24460.5 23733.5 24032.5 25194 2-Benzoxazolol 15858.5 14747 16105.5 15346.5 15533.5 15341.5 14154.5 15782 20009.5 15843 15130.5 48586.5 15383.5 20822 19798 17233 20017.5 15467.5 14994.5 15025 15584.5 14320 15279.5 15264.5 14985 15378.5 15860.5 17318 15407.5 15878.5 14808.5 15286 15048 16796 16004.5 14337.5 16344.5 14848.5 15135 15208 14173 14872.5 20245.5 19390 14737 20073.5 25045.5 14799 15681 19820.5 15561.5 15564.5 14787 50801 15140.5 15008.5 14884 15216 15581.5 14726.5 17012.5 15474.5 14241.5 15656.5 14698.5 15165 15507.5 15271.5 14310.5 15302.5 15624 15432.5 15336.5 1-Pentanesulfenothioic acid 969975.5 1134947 993451 741002.5 989545.5 927819.5 978401 931886 988331 1011907 934169.5 1529537.5 877100 2066336 1593326.5 1264810 1611085 1153173.5 984016.5 916168 932887 1137358.5 909631 1209135.5 879381.5 1027757 1000491.5 1268493.5 1171325.5 869490 889058.5 869130.5 956157 1366699 824358.5 834206.5 1321557.5 950313.5 858447.5 1031808.5 705292 769130 929689.5 683286.5 883241.5 864605 783486.5 844374 946281 756188 959335.5 724085.5 890844 910559 752145 739418 704466 1010207 1108876 924884.5 911305 871351 812990 732215 545588 488893.5 471890 701766 526981.5 625360.5 806366 622673 685875.5 Hypoxanthine 969975.5 1134947 993451 741002.5 989545.5 927819.5 978401 931886 988331 1011907 934169.5 1529537.5 877100 2066336 1593326.5 1264810 1611085 1153173.5 984016.5 916168 932887 1137358.5 909631 1209135.5 879381.5 1027757 1000491.5 1268493.5 1171325.5 869490 889058.5 869130.5 956157 1366699 824358.5 834206.5 1321557.5 950313.5 858447.5 1031808.5 705292 769130 929689.5 683286.5 883241.5 864605 783486.5 844374 946281 756188 959335.5 724085.5 890844 910559 752145 739418 704466 1010207 1108876 924884.5 911305 871351 812990 732215 545588 488893.5 471890 701766 526981.5 625360.5 806366 622673 685875.5 Phenyl acetate 394511 381706.5 401586 381551 411950.5 428721 348988 371403 423183.5 415780 339275 463148.5 565936.5 471830 541119 445130 465214 415952 467344.5 401721.5 411232.5 440524.5 342953.5 394446.5 414192 427227.5 352128.5 374445 469674 436932.5 368139.5 372692 381132 468000 361934 370647.5 385191 372661 396795 375148 364476.5 403360 370888.5 448268 357117.5 322677 316709.5 369018.5 415272 333120.5 367154 376496 391014 485369 400702.5 429073 415869 469573.5 357447.5 450053.5 320073.5 365337 378536 283305 254072 276671 225771 230739.5 243119.5 264176.5 273802 272486 246834.5 2-Methylerythritol 41905.5 43915 42052.5 38767.5 40957.5 53460.5 47945.5 40044.5 40297.5 43496 37314.5 43801 46446.5 46158 47876 55505.5 43439.5 44005.5 44065.5 37595 41097 43204 42457.5 46062 38178 42463.5 40950 52458.5 41970 45733.5 39240 38797 44437 64504.5 43371.5 51329 46322 43636.5 40371.5 43338.5 37555 44392.5 36568 40386.5 35467 36179 34488 38919.5 41280.5 38006.5 41249.5 42324.5 42407.5 45386.5 38743.5 53850 54442.5 43163 46046 68937 76794 46935.5 49276 38266.5 35543.5 38467 35920.5 35607 35363.5 35116 36544.5 36443.5 33779 4-Propylphenol 21689 21755 21211.5 19203.5 23509.5 23345 25058.5 18560.5 20621.5 23206.5 21808 24754.5 25280 31582 28217 25466.5 23516.5 25674.5 22624 25503 25125 25984 24183 26611.5 21201.5 26195.5 20912.5 23215.5 33381 26353 20358 22768.5 23589 27346.5 25762.5 24973.5 28359 21844.5 32489 22568 20636.5 24652.5 19250.5 28025.5 17153 23839.5 18941 23183 19301 21616.5 20905 20863 24121.5 18690 29928 27941.5 22077.5 23955.5 22652 41343.5 24300 23511 28481 19181 19479 22149.5 17841 20228.5 20971 21340.5 21277 20457 19578 Phenelzine 8050.5 7374.5 6881.5 5922 7806 6993 7271.5 5985 6255.5 7874 6725.5 7534 8550.5 9810.5 9565.5 7544 7765.5 9152 7552.5 7592 7411.5 7233.5 7602 7547.5 6533.5 9504 7098.5 8421 9422 8413 6406.5 6587.5 7505 8946 6991 6817 7553.5 7023 8834.5 8688 6986.5 6893 6790.5 7240.5 5772 6333.5 6085 6833.5 6259.5 7095.5 6332 6958 6847.5 6809.5 6948 7087 6374.5 6777.5 6977.5 8820.5 6644 7506 8264 5678.5 5370 6226.5 5225.5 6151 5936 5951 5879 6519 5559.5 Anthranilate 39769 37785 39319.5 36974 39012 42574 41069 34405 40247.5 34388.5 31779.5 45580 34091.5 76260 49659.5 45810.5 44538 37831 37054 40333 36289.5 39538 37005.5 39342.5 37560.5 48989.5 38589 40883 39674.5 46297.5 34234 34366.5 39498 50223.5 36300 37657 44549 40644.5 37763 40538 36555.5 37110.5 39689 38295.5 36852.5 31119.5 36904 35953.5 34845.5 33458.5 38893.5 36099.5 37963.5 38921 41147.5 37211.5 35830 41366.5 40947.5 38477.5 38669 44679 39033 36372.5 30045.5 32919 28750 36133.5 30436 37166.5 33838 33231 32429.5 Tyramine 21161 19111.5 19113.5 21340.5 22995.5 25829 17646 21451.5 21268.5 19699.5 16328.5 21409.5 20487.5 23345 24235.5 22336.5 17918 19594 21456 21071.5 19555 23182.5 20177.5 20151.5 20015 20113 18650 22272.5 21543 19995 19956 20289 21344 21762 19634 19533.5 20645.5 19599 19758 19320.5 19349 22048.5 23561.5 20733.5 18593.5 16853.5 20552 19885.5 17789 18591 19748.5 19948.5 19742.5 23691 18986.5 20160 17637 19014 19182 22685 20577 25434 21638.5 15521.5 14003 14576 14607 14889 14906.5 15313.5 16131.5 16267.5 14083.5 Urocanate 92100.5 92812.5 96803.5 86089 89758 296054.5 88837.5 85348 93542.5 95119.5 84146 93045.5 94502 101767 97986.5 100302.5 110250 100843.5 103456.5 95413.5 107949.5 88691.5 87783 95480.5 88789.5 98514.5 88387.5 95797.5 96088.5 91135 91141.5 100178.5 93172 94226 95009 97039 98073 108396.5 98320 90264 111044.5 88262 107173 142097.5 97462.5 94095.5 85590 92697.5 92696 86792 98695.5 93467 89717 104921 94175 90110.5 136359.5 96897.5 96825.5 104880 90588.5 95860.5 94722 115588 92579.5 91713.5 100528.5 119977 105353.5 93575 99656.5 110807.5 120082.5 3-Methoxybenzyl alcohol 45635.5 33614.5 46049 48512.5 44182 76835.5 33082 35150 48779.5 34804 28320.5 41303.5 51566.5 37988.5 40269 45573 33169 46721.5 52242.5 40443 45354 46550.5 48777.5 48558.5 60694.5 58302 31199.5 45294.5 46291.5 50657.5 39004 38125 43220.5 48532 32732 46114.5 34778 36395 46744 29450.5 40506.5 63421 33236.5 50563 30627 27000 28984.5 39792.5 40221.5 29843.5 32016.5 44345.5 35048 35400 59269 44969.5 44339 55305.5 32824 70653 32974 40935 56008 34925 34716.5 35826.5 36195.5 36071.5 38170.5 37027 36048.5 36635 39357 Isophorone 13074.5 15070 13334 12237 16888.5 19112.5 14680.5 12432.5 13667 15434.5 13260 15317.5 14956 15449.5 15081.5 14491 12752 14734.5 14583 15973.5 14335.5 13356.5 16018.5 14390.5 13239 16000.5 14481.5 12773.5 18203 17263.5 14605.5 15044.5 15058.5 16882.5 18610.5 15204.5 16149 16625 16904.5 15165.5 16984.5 15682.5 13945.5 13341 12265.5 13569 12293.5 13378 15349.5 12835.5 13690.5 12519.5 13208.5 13698.5 16060.5 13528.5 13318.5 14522.5 15969 18970 14638.5 14877.5 14864.5 16933 17254 17454.5 18393 17597.5 18487.5 19760.5 20015 18047.5 18355.5 Acetyl-P 13142.5 15219 12414 12421 14092.5 15656 14534.5 14635 14962.5 14055.5 13900.5 14752 14130 16646 14396.5 14964.5 16674 15144.5 15292.5 13383 14660.5 12865.5 13914 13040 13879.5 15515.5 13814.5 13821 14684 12892 14084.5 13568 12828 14648 14802 13049.5 14625 15541.5 13800.5 13116.5 13487 13268.5 14881.5 13718 14323 12906.5 14873 12562.5 14349.5 14111.5 13634 13497.5 12317.5 16861 12200.5 13224.5 13988.5 14376 13838.5 13820 14976.5 14324.5 13640.5 16052.5 15551.5 14618.5 15531 16354 14369.5 17974.5 19455.5 18501 16381 (3Z,6Z)-3,6-Nonadien-1-ol 14409 13820 12781.5 12620.5 12845.5 14663 12821 12618 13895.5 13396.5 12549 12738 14280.5 13016 14860 13288 13929.5 13514 13171 12953 13176.5 12266.5 13195.5 11755.5 14308.5 14366 13636 12086 13014 13960 14075.5 13783.5 15065.5 13476.5 14784 14160 12745 13986 13195 13661 13853.5 13747 14083 12779.5 13619.5 11750 12837.5 11980 13129.5 13237.5 13035.5 14389.5 11759.5 14106.5 12111.5 12639 12402.5 12191 12914 13178.5 11827.5 13581.5 13169.5 20204.5 20990.5 21986.5 21459 19122 20414 23466.5 23537.5 25316.5 20307 Histidinol 10532 10565 10705.5 11155.5 11338.5 11591.5 10240.5 10792 10950.5 11115.5 10415 11432.5 11147 10656 11819 11567 12240 11531.5 10964 10243.5 11234.5 10277 10831.5 11250.5 10848 12100.5 9934.5 10826.5 10759 10634 10955 10412.5 10538.5 10667.5 11160.5 11057 11686 11224.5 10938.5 11518 11543.5 11810.5 12275 10905.5 11422.5 9944.5 13092.5 10604 10080 10893 11587.5 11398.5 9752 20801 11149 11982 10453.5 10725.5 10163.5 11066.5 11221.5 11774 10811.5 11667 11052 11173 9985 11691.5 11899.5 12003.5 12981 12953.5 10873.5 Tropine 6353.5 6242.5 6020.5 5528.5 6191 7066 6454 6208.5 6926 6605 6057.5 6843 6067 6522 6200.5 6224 7225.5 7383 6491 5644 6073 5392.5 6502 5886.5 6182.5 6577 6331.5 6282 7049.5 5725 6293 5921.5 6392 6411 5946.5 6263 6367 6634 6092 6978.5 6461.5 5778 6432 6012 5855 6193.5 7039 5463 6303.5 6135.5 6723.5 5623 5949 7215 5712.5 6192 5712.5 5558.5 5735.5 6391.5 6242.5 7042 6542 5342.5 4993.5 5378 5821.5 5899 5771.5 6159 5742 5383 5754.5 4-Oxocyclohexanecarboxylate 18667 17320.5 18553.5 21859.5 17674 21406 17512.5 17500.5 19458 18562.5 14682 18857.5 16610 17083 18972 16598.5 18179 20135.5 19793.5 17112 19910 18442 20161 22142 20059 21138 15192.5 15672 18995.5 19225.5 18737.5 18474.5 16474 19687 17514 18464.5 16484 18026 15982 16229.5 17368 19095.5 26172.5 25241.5 15507.5 16306 25212.5 17916 18614 17137.5 17545 18791 17864 32685.5 18897 23012 16852.5 22321.5 17991 21479.5 17809.5 18145 18638 18449.5 20175 19079.5 17107 19367 20170.5 22029.5 19856 21309.5 20476.5 3,4-Diethylthiophene 18667 17320.5 18553.5 21859.5 17674 21406 17512.5 17500.5 19458 18562.5 14682 18857.5 16610 17083 18972 16598.5 18179 20135.5 19793.5 17112 19910 18442 20161 22142 20059 21138 15192.5 15672 18995.5 19225.5 18737.5 18474.5 16474 19687 17514 18464.5 16484 18026 15982 16229.5 17368 19095.5 26172.5 25241.5 15507.5 16306 25212.5 17916 18614 17137.5 17545 18791 17864 32685.5 18897 23012 16852.5 22321.5 17991 21479.5 17809.5 18145 18638 18449.5 20175 19079.5 17107 19367 20170.5 22029.5 19856 21309.5 20476.5 Cycloheptanecarboxylic acid 53515.5 51535.5 48947 55150.5 58285.5 61799 55336 57951.5 59061.5 55678.5 50933.5 50482 51853 51809.5 52149.5 57758 60440 57592.5 53177 48522.5 65728 51735 51839 45988 53293.5 52001 58056.5 49262.5 55015.5 53952.5 62873 48256 55630.5 49094 54523 49880 45964 54878 53354 52918 53163 52366.5 51267 54107 54334 52135 50551.5 54228 55698.5 55052.5 54023.5 55726 53974.5 216493.5 54689.5 50229 49100.5 51933 52577 60348 45416.5 52098.5 62328 96937 105238 108472 104000.5 97012.5 110265 122487.5 115129.5 114197.5 92662 2-Methyl-4-heptanone 3839 3875 3947.5 3413 3649 4123 3337.5 3128 3281 3062.5 3407.5 3253.5 3186.5 3181.5 5746 3573.5 3546 3828 3163.5 3505 4000.5 3265.5 3701.5 3437 3648 3809 4035.5 3032 3544.5 4082.5 3970.5 4077.5 4195 3264.5 3465 3796.5 4586.5 3836 4121 3999.5 4160.5 3993.5 3371 4176.5 3562 3123.5 3176 3364.5 3857.5 3546 3584 3473 3320 4451 3602 3129.5 4339 3450.5 3548.5 3582.5 3120.5 3135 3738 3480.5 3575 3192 3416 3672.5 3331.5 3753 3188 3367 3427 5-(2-Hydroxyethyl)-4-methylthiazole 10012.5 10075 10150 9756 10009.5 11615.5 10083.5 10950.5 10236 10653.5 9893.5 10170 9385 10630.5 10786 10048.5 10348 10608.5 11684 9971 10224.5 9686 9992.5 10472.5 10141 10188.5 10353 9951 10938 9974 10014 10173.5 10490.5 10236.5 10351.5 9600.5 10832.5 10296 10764 9768.5 9805.5 10075 11107.5 44050 10124 16378 12751.5 10129 10478.5 9554 10383.5 10452 10289 12153.5 9973.5 9679.5 9713 9691.5 9726 10209.5 10078.5 10478 10538.5 9346 9740 9268.5 9754 9648 9348.5 9367.5 9361.5 9878 9548.5 2-Hydroxymethylclavam 38248 37324 43728.5 39125 35728.5 42541 45419.5 37787 39369 47142 35377.5 37167 34580.5 44179 36403 39677.5 38963.5 47276.5 42472.5 36185 39085.5 32899.5 34084 77013.5 38214.5 42506 36056 51133.5 39966.5 37500.5 37490.5 42983.5 44733.5 44841 38312 56402 35626.5 36280 42405.5 38746 33739.5 39237.5 43055 47265 50317 41633 37336 37178 38867.5 37848.5 48153.5 37064.5 37314 41957.5 31043 39429.5 35388 35426 39671.5 53107.5 34567.5 36925.5 37197.5 36609.5 31782 38768 35117 33052 35169.5 36178.5 31466.5 36766.5 36160 2-Aminonaphthalene 40251 42997 46018 42835.5 45550.5 43851 44501 46660.5 48973 42549.5 42507.5 38499 39891 43601.5 42107.5 55992.5 43014.5 43209 39108 39213.5 45442.5 39337 42487.5 39844.5 47014.5 43347 53960 44018 48878 41561.5 50082.5 44418.5 46763 39885.5 61888 43240 48337 56167 45273 57277 44722 49592 32982 39381 48655 42986.5 56189 45287.5 43702.5 43535 47240 49293 60701 38359 69503.5 43180.5 36334 38924 42153.5 44217 40343.5 50667.5 47042 58621.5 50777 57166.5 64223.5 55840 57642 55841.5 61906 63507.5 57282.5 (E)-4-(Trimethylammonio)but-2-enoate 13769.5 14813.5 12150 12491 12354 12002 18796.5 12098.5 12516.5 17000.5 11631.5 10745.5 10527.5 14294 12287.5 11968.5 14011 18641 12650 12528.5 12951 12791 12513 39845.5 11444 15212 13687.5 18332 14405 11815 10962.5 12598.5 14817.5 13974 14092.5 11410.5 11178.5 11778.5 13538.5 13893 10341 14525 13939.5 12373.5 19880 10770.5 12221 11330.5 10766.5 12897 14714.5 13015 14456 14014 12705 12009 10146 11304.5 13558 20391 11190.5 12353.5 15581.5 10711 10377.5 10670.5 11091.5 10262 10811.5 10502.5 11336 11010.5 10530 2-oxoglutarate(2-) 150495 257067 108357 87830.5 107046 124546.5 131852.5 167753 128746 126656 126607.5 140871 94500.5 193677 75459.5 157079 163462.5 139968.5 160932.5 111672.5 127213.5 84672 115111 144706.5 254405 217679 125490.5 116944 126893 138429.5 109550 186813 103284.5 135743.5 100153 84726.5 261863 115133 109254.5 212152 143037 114866.5 227843 76819.5 255556 114259 217738.5 99491 162886.5 202029.5 153736 161925.5 139885 147482 173820 208709.5 128124.5 80371.5 156765.5 146718 177643 103130.5 118360.5 164259.5 140464.5 204054 120324.5 211838 142577 169309 143025.5 132950 181370 2,3-Dimethylmaleate 119782 117916.5 125584.5 122148.5 158536.5 142268 113809.5 136576.5 125408 128990.5 105137 109947 113110.5 118446 112067.5 136564.5 131322 129268 131067 110769.5 119136.5 102610.5 115516 138070.5 120225 129125.5 115538.5 133439.5 122934.5 115302.5 135741 118971 120271.5 111315 114113 106764 118566.5 123161.5 111509 107488.5 113586 106070 123057.5 117926 115384 102836 126748 113429.5 118334 111998.5 121032.5 114191.5 116516 124765 130276 111258.5 103272.5 123645.5 111871 123320.5 125116.5 120499 122142 93266 96221.5 86410.5 93373 97664 94951 94996.5 92138.5 101430.5 94710.5 trans-4-Hydroxycyclohexanecarboxylate 29327 37662 32658 28084 33150.5 39308.5 30105.5 33969.5 31840 33828.5 28801 33979.5 32026.5 28684.5 34462 36396.5 38574.5 32661 34425 29909 33573 30057 28857.5 30476.5 31112.5 30915 33417 30676 34008.5 30681 34796 31592.5 32933 31285 37197 27782 33661.5 38018 31366.5 34632.5 31373 33187 33627.5 31977.5 30831 31387.5 43661 31935.5 35074 33771.5 34535.5 34649 43150.5 39585 39662 33416.5 28850 31900.5 33755 38721 30286.5 33313 32844 39037 35235.5 35625 38522.5 37367 37574 38484 36049 40032 37188 4-Amino-1-piperidinecarboxylic acid 9877.5 10274.5 9241.5 9263.5 9761.5 11535 9537.5 11839.5 10191.5 9213.5 8366.5 10346.5 8677 9782.5 8933 9967.5 11540 10055.5 11265.5 8920.5 10194.5 9786.5 9515 9092 10093.5 9141 9210 10306.5 10583.5 9021.5 9092.5 9910.5 9914 9841 9652 8961.5 12268.5 10837 8955.5 9855 9671 9293 10143 9020 9301 8618.5 10420.5 10239.5 10019 9880 9976 10869 10779.5 21408.5 11308 9943.5 12564 9000 9530.5 10664.5 9273.5 10019.5 10475 10461.5 9840.5 10721.5 11136.5 11206.5 9963.5 10890.5 10032.5 11427.5 12121 Octanoic acid 164934 81639.5 98051 83354 77767 129530 292876.5 783332.5 151012.5 85768.5 80664.5 90113 80854 88362.5 85651.5 90798.5 80796.5 86216 110320.5 80011.5 86723.5 81661 81973.5 103068.5 101937 79220.5 77201 372698.5 84191.5 88786.5 80603.5 89685.5 91428.5 91179.5 91329 83852 94683 151488 86131 90469 77032.5 83628.5 109689 81675.5 87175 76803.5 81515.5 91117.5 83511 80049.5 78509 78760 86582.5 4287974.5 104473 78140 83958.5 93002.5 77916 86482 76628 79754 101087.5 90500.5 96652.5 95437 90947.5 91335 93328.5 99258.5 95421 98641.5 90917 2-Oxoglutaramate 18259 19412.5 16154.5 15417 16823.5 21485 17911.5 17759 18666.5 18067 16038 17394 14926 17462.5 22996 20608.5 18528.5 16369.5 23721 15819.5 14829.5 14611 14760 20773.5 18146 15290 18793.5 19403.5 15809.5 17246 16201 16610.5 16389.5 16248 16580 14059.5 16227 19008.5 16447.5 18390 14934 16145.5 21668 19342 17536 18363 15475 17667.5 15783 16767.5 19756.5 17207.5 17108.5 18192.5 15001 16827 15032 16867.5 17614.5 18932 16656.5 17837.5 17562 13755 13467 15201.5 12577.5 13722.5 14486 14177.5 12270.5 12992.5 15133 3-Methyleneoxindole 174126.5 201418 197357.5 166571.5 182546.5 195057 193702 197439 196097.5 191963.5 180594.5 193567 161533.5 290136.5 230697.5 206125.5 199919.5 198457.5 214017 190560.5 180895 159102.5 169184 174893 192884 205518.5 189162.5 236203.5 198705 213059.5 206489.5 186374.5 193944.5 202768 213257.5 195420.5 213002 195968.5 193027.5 201981.5 206910 186906 208139.5 181168.5 184299.5 176915 174888.5 190793 191059 183063.5 211215 188399 191817 193179 191929.5 180963 176349 178945.5 182052 190105.5 170170 203168.5 188444 370942 285470.5 324069 283743 332860.5 337883.5 337055 383431.5 285539.5 350759 4-Acetamidobutanoate 47300.5 60628 50483 49030 47563.5 138478 55290 50549.5 52679 57949 45428.5 49724.5 47046.5 86089 72873.5 50048.5 68477.5 51371.5 51831.5 46508.5 51603 53235.5 45635 94227.5 47203.5 54440.5 48522 67629 52926 53877 47640 49791 47922 48674.5 54468.5 56702 59874 50148.5 81731.5 49350.5 46079 47069 55347.5 54668.5 50333 49778 45483 45613 48405.5 46052 67447 46371.5 52151 54395.5 54858 50142 46776.5 49416.5 55954.5 66381 50570 52099.5 49728.5 60468.5 66411.5 60638.5 56346.5 74949 67734 67031.5 55233.5 62509 85626.5 4-Guanidinobutanoate 11938.5 15144.5 12670 11575.5 12639.5 23687.5 13947.5 13093.5 13565 14904 13848 12666.5 12544 18520 17278.5 14304.5 15715.5 12666.5 13509 12379 14029.5 14308.5 12890 21180.5 14234.5 14641.5 13660.5 16727.5 13845.5 12685.5 13647 12488.5 13874 13989.5 16984 14768.5 15841 14524.5 18212 13675 13144 12673.5 15423 13062.5 13909.5 12462.5 12000 13363 13435.5 13936.5 16052.5 13127.5 14207 16752 14579 14529.5 12562.5 12575.5 15067 15883 12752.5 13424.5 13429.5 16943 16250 18712.5 16702 19514 19798 18567 17762 17108 21489.5 Oxoglutarate 42347.5 56750.5 41837 30733 33742 36792 42890 50201.5 37815.5 41850 35894 42656.5 37498.5 36937 29753.5 54314.5 43510 39691.5 42755 33857.5 38958.5 38049 38250.5 42032 59965.5 57320.5 43161 45484.5 41314.5 40624.5 38555 43083 49724.5 66383 45671.5 35578 56639 51394.5 37175.5 39547.5 42307 32934.5 47328 31404.5 52745 32922.5 44867 29721.5 45819 41873.5 40975 38965 39468 32804.5 37713 40140.5 34663 33012.5 40493.5 51683 42958.5 43581.5 39024.5 33795 31633.5 38180.5 32549.5 42141.5 32495.5 34606.5 30858 32907 40826 2-Methylglutaric acid 70736 67347 74735.5 67532 71537.5 75871 71326 72604.5 72987 84736 64726 80315.5 66724.5 73075.5 70459 74464 75050 77406.5 79864 68436 74818.5 63915.5 65032.5 71817 70519.5 68794 66078 67662.5 66114 65657.5 73195.5 71726.5 70257 71981.5 76246.5 82340.5 66926.5 74199.5 68157.5 68483.5 71733.5 76519 91576.5 78443.5 72312.5 67047.5 69992 70651.5 72965.5 72147.5 78124 80637.5 74537 94378.5 70005.5 74381.5 76236 70698.5 70037 72550.5 67626.5 66402.5 65688.5 103318 100455.5 108974 98755 91590.5 99795 111225.5 104089.5 109046 93210 Glutamine 1256157 1207567.5 1205774.5 1179571 1510185 1430448 1155291 1217698.5 1423171.5 1289128.5 1188640.5 1318912.5 1298650.5 1209068 1284965.5 1406169 1476636 1313171 1402026.5 1290842 1490294.5 1122175 1181176.5 1182176 1250763.5 1308184.5 1411174.5 1272110.5 1290523.5 1250914 1388799.5 1251042 1227084 1185596.5 1258161.5 1154459 1240982.5 1191730 1238874.5 1375871.5 1247292.5 1185413 1340463 1169121 1259785 1228831.5 1151411 1225856 1216244 1305722.5 1341288.5 1172560.5 1269350.5 1265111 1230359 1213331.5 1221408.5 1183049.5 1128276 1211569.5 1207505 1273774.5 1382851 1042273.5 1044691 1074457 1049139.5 1087968.5 1091142 1046245.5 1033815.5 1208013.5 1037529 Lysine 1651080 1819884 1839233.5 1663768 2165516 1955264.5 1753140.5 1629393 2210251.5 1733721.5 1582476 1702476 1592031.5 1789810.5 1596111.5 2123680.5 2182985.5 1990903 2086163 1682675 1874890 1568366 1831267.5 1674267 2052326 2093363.5 2127243 2117926 2291402 1785057 2051052 1713592 1782874 1638383.5 1652869 2329352 2144756.5 1762021.5 1806607 1850892 1856432 1802714 1679894.5 1542739.5 2047650.5 2047936.5 1960886.5 1789439 1736471.5 1844840 2208101.5 1978228.5 1688277.5 1959564.5 1583909.5 1608287 1500343 1932025.5 1654203.5 1674354 1712317 1925098 1921876 2213269.5 2151750 2210741.5 2227065 2217993 2230821.5 1976413.5 2065987 2665468 1899793.5 Glutamate 889875.5 900321 884273.5 788670.5 786412.5 795438.5 840056 785693 795018 1133153 815159 798318 804485.5 835578 770825 795819.5 898565.5 876976 872497 844251 810979.5 892607 833199 815401.5 844247.5 776871.5 804940.5 1090039 804733.5 760510.5 808185.5 809557.5 759570.5 793405 745282 764273.5 912096.5 787040 768700 857025 730662.5 756945.5 788825 835552.5 798188.5 768673 770423.5 810653 761859 800877 815077 838214.5 751324.5 852256.5 759955.5 854878 738546.5 944232 855116.5 763458.5 831979 882346.5 800055 817997.5 792654 925716 797320 817588 796856 827104.5 817259.5 794254 819081.5 Hydroxyglutarate 201757 206950.5 172126.5 147756 169037 210781 201890.5 213315.5 187880 179939.5 181244.5 181149.5 199037 206961 217186.5 200891 212568.5 194353.5 217612 161417 177875 177505 165839.5 204095 212718.5 214667.5 186888 226075 194253.5 198380 168775.5 181208.5 185221.5 209111 191600 160694.5 220383.5 194862 169390 203219.5 157588.5 143311 229132 215221 184662.5 198923 199310 150314 188451 155814.5 174255.5 151638.5 200129 188349.5 179028.5 180794 182435.5 188849 213593 194674 195864.5 205403 197383.5 223830.5 204109.5 222028 224412 259072 220479 211232.5 191254.5 222211.5 273636 2-Propenyl propyl disulfide 201757 206950.5 172126.5 147756 169037 210781 201890.5 213315.5 187880 179939.5 181244.5 181149.5 199037 206961 217186.5 200891 212568.5 194353.5 217612 161417 177875 177505 165839.5 204095 212718.5 214667.5 186888 226075 194253.5 198380 168775.5 181208.5 185221.5 209111 191600 160694.5 220383.5 194862 169390 203219.5 157588.5 143311 229132 215221 184662.5 198923 199310 150314 188451 155814.5 174255.5 151638.5 200129 188349.5 179028.5 180794 182435.5 188849 213593 194674 195864.5 205403 197383.5 223830.5 204109.5 222028 224412 259072 220479 211232.5 191254.5 222211.5 273636 3-(Methylthio)propyl acetate 118012.5 121135 124650.5 101781 120023.5 123373.5 123293.5 119110 111806 136255.5 100017.5 99053.5 106174.5 115143 130594.5 118313 118780 110212 114271 113054.5 101835.5 108054 100843.5 106734.5 128828 101781.5 104036.5 148827.5 127486.5 114838.5 125954.5 99114.5 106422.5 115088 98605 103689.5 123154 103907 115574.5 112623.5 102398 116770 110118.5 126093 102300 104290.5 98615.5 113517 102643 106100.5 128137 111370.5 115208.5 116895.5 109759.5 115726 96377 131158 120141.5 114952 118051 113470.5 101639.5 107536.5 105047.5 112173 102115.5 120896.5 103519 106425.5 102655 107992.5 105528 Mevalonate 81730 84574 90786.5 84604 89221.5 110250.5 113456 82631.5 84952.5 87648.5 69672 79473 81658 73276.5 95128.5 78862.5 82096.5 85170 136611 74918 83144 72884.5 70240 131026.5 83246 85410 75514 94872.5 77377 87764.5 78797 82150.5 78703.5 91249.5 75195.5 76029 76156 79182.5 76129.5 79825.5 72980 83045 76642.5 80431 76654 75356.5 71310 78249 82033 78610.5 81286 102520 74586 83383.5 82573.5 101497.5 81049.5 88356.5 76725.5 88129.5 76797 84576 83992.5 82035 83165 83074 83118 84438 79464.5 85375 75465 85108 81935 4-Methyl-4-(methylthio)-2-pentanone 81730 84574 90786.5 84604 89221.5 110250.5 113456 82631.5 84952.5 87648.5 69672 79473 81658 73276.5 95128.5 78862.5 82096.5 85170 136611 74918 83144 72884.5 70240 131026.5 83246 85410 75514 94872.5 77377 87764.5 78797 82150.5 78703.5 91249.5 75195.5 76029 76156 79182.5 76129.5 79825.5 72980 83045 76642.5 80431 76654 75356.5 71310 78249 82033 78610.5 81286 102520 74586 83383.5 82573.5 101497.5 81049.5 88356.5 76725.5 88129.5 76797 84576 83992.5 82035 83165 83074 83118 84438 79464.5 85375 75465 85108 81935 Cuminaldehyde 23880 24871 26115.5 23369.5 23838.5 27037.5 30317.5 22829 24523 27751 20621 28107.5 26089.5 25937 31602.5 24348 24550.5 25592 32713 24331 30507 26759.5 21370 37000 26501.5 25850 24843 28476 30330 25841.5 26311.5 25268 26152.5 26778.5 23696 21917 22605 24709 24652.5 29801 22419 24926.5 23015 26691 24251 38542.5 26598.5 25226 25398 25435.5 22542.5 27142.5 25727 23984.5 35387 34387.5 25699.5 27403.5 24681.5 33562 23631 24844.5 25851.5 24375 23850 25277 25408.5 25704.5 24960 23916 23102.5 25160.5 24716 Methionine 150104 158341 169665 148114 164285.5 163114 158037.5 244207.5 186621 163916 155007.5 152925 158689 156369.5 195435 180769.5 173540.5 159395.5 176610.5 154196.5 164603 149720.5 159882 160984 186388 173741 180028 227288.5 167598 169180.5 173425.5 156012 163088.5 150102 161524 184290 169140 153811.5 164695 189590.5 180359.5 165101.5 158955 151983.5 178163 192420 155482.5 167495.5 158988 169419 187523.5 173147.5 172746 185114.5 157819.5 152916 153900 161433 160582 175552 158967 193705.5 170341 215269 200698.5 223896 213846.5 196565 197635.5 203655 198621 222770.5 192457 Carbamoyl-Ser 150104 158341 169665 148114 164285.5 163114 158037.5 244207.5 186621 163916 155007.5 152925 158689 156369.5 195435 180769.5 173540.5 159395.5 176610.5 154196.5 164603 149720.5 159882 160984 186388 173741 180028 227288.5 167598 169180.5 173425.5 156012 163088.5 150102 161524 184290 169140 153811.5 164695 189590.5 180359.5 165101.5 158955 151983.5 178163 192420 155482.5 167495.5 158988 169419 187523.5 173147.5 172746 185114.5 157819.5 152916 153900 161433 160582 175552 158967 193705.5 170341 215269 200698.5 223896 213846.5 196565 197635.5 203655 198621 222770.5 192457 Asparagusic acid 8647.5 9577.5 13324 7695 14075.5 12606.5 11084.5 10618.5 7409 7933 10402 9319 14342 12016 17824 16374 9120.5 9718.5 8408.5 12077.5 9359 12341.5 9241 11927 12583 10334.5 11689.5 12423.5 16436 11226.5 10263.5 10466.5 8907.5 12462 9692.5 9566 17885 9366 13142.5 12631 7391.5 12199 11951.5 13516 9450 10879.5 8835.5 7490.5 10175 9839.5 9832 7543.5 13304 14497.5 16841 11975 9849 11135.5 13048 12092 14460 10451.5 10450.5 12249.5 11220 12755 15022.5 18104 12628 11881.5 12692.5 10095 13416 Tartaric acid 14098.5 37219 15480.5 13001 12897 12887 19207.5 12254 14799.5 13079.5 13552 13753 19884.5 13973.5 15638 16158.5 15686 14503 14238 12791.5 13943 15429 13012 16173 15246 15308 14203 18497 17052 14325.5 15378 12811.5 14603.5 14381 12893 16398.5 17990 13993.5 14393.5 17204 12249 13117.5 13058.5 15997.5 12360.5 13996 14958 15407.5 13289 12968.5 12555.5 13200.5 13258.5 14937.5 25660.5 13847.5 13813.5 28161 16448 14967.5 14817.5 29929.5 12866.5 19332 21365 19529 19248.5 21860 18587.5 19326.5 17024.5 20181.5 19646 (¬±)-2-Hydroxy-4-(methylthio)butanoic acid 23516 26325.5 21590 20008.5 22654.5 26387 26337.5 26984.5 27263.5 23075 26142.5 24057 24119.5 20470 52718 24948.5 22830 23563.5 22765 22334 24865 21214.5 20384 21050 26873.5 22622 21808.5 24402.5 25977.5 22824 21820 19354 24725.5 20717 21564 21529 21599.5 20021 21390.5 23957.5 22933.5 22784.5 28440.5 31731 22833 27849 22158 25600.5 26105 21825 20739 21818.5 21601.5 26016.5 25929 23879.5 21471 31524 24786.5 24181 21260.5 23795.5 22581 32401 31259 33700 36206 30378.5 28239.5 33267.5 28022.5 38052.5 30138.5 Pentose 189846.5 172815 155458 197103 164598 196783.5 145211 129059.5 167944 131382.5 116042.5 159869 147909.5 146389 140616.5 152325 139010.5 181886.5 177455 150252.5 152622 144435 164342.5 255074 172301 173340.5 125175.5 166475.5 142481.5 156539.5 145521.5 147985 157000 158884.5 121579.5 279826 180853 141598 134527.5 127102.5 128360.5 143626 126637 135640.5 130479 122057 113241.5 129009 144011.5 117373.5 148741 138137 129996 119591 164262.5 157287 149242.5 193318 140007 172543 144341.5 153803 183266 107730 105972.5 106452.5 106109.5 105770.5 107101.5 106717.5 103298 106998.5 106590.5 Diisopropyl disulfide 189846.5 172815 155458 197103 164598 196783.5 145211 129059.5 167944 131382.5 116042.5 159869 147909.5 146389 140616.5 152325 139010.5 181886.5 177455 150252.5 152622 144435 164342.5 255074 172301 173340.5 125175.5 166475.5 142481.5 156539.5 145521.5 147985 157000 158884.5 121579.5 279826 180853 141598 134527.5 127102.5 128360.5 143626 126637 135640.5 130479 122057 113241.5 129009 144011.5 117373.5 148741 138137 129996 119591 164262.5 157287 149242.5 193318 140007 172543 144341.5 153803 183266 107730 105972.5 106452.5 106109.5 105770.5 107101.5 106717.5 103298 106998.5 106590.5 Hydrocinnamic acid 174580 157163 182128 167466.5 177761 212271 180660.5 201145 167147 201394 154070.5 159427 157110 157496 168451 187986.5 157522 162949 173244 148582.5 169048 185237 167416.5 192491.5 207439.5 183283.5 191782 218673 179121.5 194288 162248.5 171663.5 187554.5 249967 177741.5 234100.5 189571.5 176271.5 191752.5 176909 163921.5 183062.5 137093 178023 160353.5 129986.5 133441 169415.5 167315.5 153604.5 153785 173600 184500.5 181459 174481.5 190702.5 182478.5 178271.5 169485 182616.5 190921.5 178649.5 226728 225919.5 204214.5 213246 207365 242319.5 186793 213402.5 226325 197400.5 163049.5 2,5-Dimethyl-3-propylpyrazine 9867 6902.5 6818 6283 6890.5 6867 6604 6344 6366 7104 6279 7248.5 6415 6716 7115.5 6519 6836.5 6614.5 6884 9810 6947 6871 6335 6419.5 7536.5 7510 6429 6367.5 7100.5 6525 6572.5 7174.5 6359.5 6564.5 6572 7190.5 6843 6998.5 6563.5 7330.5 7143 6659 7258 6580.5 6335.5 9804.5 7556.5 6693 6573 6636 6091.5 6154 6045 6914 6973.5 14938.5 6273.5 6978.5 6620 7152 6810 6895.5 6991.5 6487.5 5784.5 6004.5 6332.5 6066 6239.5 6159 6373.5 6664 6010.5 1,2-Benzisothiazol-3(2H)-one 9030.5 7810 8079.5 7103.5 7318.5 7692 7675.5 7798 8514.5 8386 7766.5 8028.5 9021 9341.5 8188 7939 8926 8572 9230.5 7635 8319 7325 8006 7652 7078 9083 8680.5 7908.5 8383.5 7478.5 7408.5 8641.5 8161 7527.5 6829 7375.5 8819 8177 7224.5 9597 6823 7069 40205 7369 7380 7715.5 22669.5 8299 7456.5 7717 7524 7143 7081 8001 7509.5 7407.5 7789.5 8587 8037.5 7645 7671.5 8399.5 8490 7389 8120.5 7594 6732.5 7910.5 7488.5 7257 6806 6942 7206.5 Guanine 42937 42782.5 43896.5 42990 43119 46316 42575 50348 50776.5 43015.5 42474.5 43344.5 44071.5 47464 47003.5 50470 44377 43507.5 45388 43742.5 43405 43140.5 43593.5 43368.5 45202 45130 42704 47764.5 45838 44924 44998.5 46212 41665.5 43191.5 43674 44024 44421.5 41470 45680.5 45097 44923 43228.5 44331.5 44590.5 47028 46567.5 48320 42899 44104 43736 47640 46358 46255 48561 43023 44002 43891.5 42666 42956 45591 47135.5 48163.5 44370.5 45838.5 45883 46252 45878 45841.5 45405 44871.5 44756.5 47218.5 46176 Acetaminophen 210088.5 221041.5 251820 269850 210539 513686 212342 217309 510253 231963.5 221161.5 215758 218698.5 208969.5 208019 226335 216016.5 212526 221868 210096.5 306631.5 218052.5 222149.5 213294 219959.5 212530.5 209002 215805.5 208038.5 285462.5 208953.5 215266 220367 279888.5 215541.5 208671 212793.5 210368.5 216222 214007.5 202519 205442 214512.5 201678.5 205665.5 438346.5 807819.5 202884 315635 196958.5 211279 209557 199765 222960 198752 229975 212400 204148 197415 239120 264398.5 215587 213574.5 192144 192211.5 192092 191409 192439 191808 191940 191768 192400.5 192613.5 B-Sulfinyl pyruvate 1744.5 2007.5 2135.5 2067 1997 1782.5 1729 1902.5 2040 1986.5 1943 2056 2687.5 1628.5 1899 2120.5 2138 2090.5 2536 2000.5 2147.5 2108.5 2009 1829 2039 2212 2199 2211.5 1825.5 1995 2217 2488 1840.5 1690 2007.5 2218 2073.5 2091.5 1950.5 2612 1836 1764.5 1916.5 2011.5 1900 1891.5 2459 1901 1986.5 1942.5 1612.5 1772 2007 3089.5 1776 1789.5 1884.5 2454.5 1735 1628.5 2269 2092.5 2056 2129 1830 2010.5 1973 1650 2084 1692 1864 1946.5 2135 3,5-Dimethyl-1,2,4-trithiolane 1744.5 2007.5 2135.5 2067 1997 1782.5 1729 1902.5 2040 1986.5 1943 2056 2687.5 1628.5 1899 2120.5 2138 2090.5 2536 2000.5 2147.5 2108.5 2009 1829 2039 2212 2199 2211.5 1825.5 1995 2217 2488 1840.5 1690 2007.5 2218 2073.5 2091.5 1950.5 2612 1836 1764.5 1916.5 2011.5 1900 1891.5 2459 1901 1986.5 1942.5 1612.5 1772 2007 3089.5 1776 1789.5 1884.5 2454.5 1735 1628.5 2269 2092.5 2056 2129 1830 2010.5 1973 1650 2084 1692 1864 1946.5 2135 Xanthine 395471.5 380119.5 391548.5 529346 374397.5 379886 404945.5 372295.5 385083 393837 387228.5 380657 386076.5 408240.5 384994.5 410789 396046 390290.5 397651.5 384565.5 391696 400823 391007 389965 383817.5 396988.5 395533 408283 392999.5 387782 395965.5 388254 382022 399386 380176 387408.5 416706.5 390185.5 385277 396491.5 371512 383272.5 379494 385856.5 380876 384411.5 387793.5 406933.5 380182 378415 388057 380947.5 396218 8304932 377758 377097 372278.5 407578 385671.5 377132.5 3632839 384143.5 380469 847881 655982.5 399276.5 540958.5 783051 435992 708993 895115 661146.5 715005 p-Anisic acid 106093 109555.5 126828.5 128600 103695.5 106534 101755 103481.5 106325.5 105058.5 103543 116859.5 105510 110933.5 115865.5 117356 104975 148649 114071 124630 103281.5 114595 139059 125859 107936.5 129783.5 293082.5 107700 102418.5 110278.5 103819.5 115550.5 119224.5 128482 99340.5 105328 120214.5 103589.5 105394.5 101706 102283 112307.5 216169 116196.5 100379.5 100635 117243.5 103707 104183.5 106438.5 118819 103358 129912.5 894829.5 107894 108941 104557.5 111902.5 103482 126597 487664 104722 108906.5 155872 131633.5 97753 116756.5 147687 102360.5 138246 161257.5 130616 140995 (-)-trans-Carveol 15291 13454 11149.5 11762 22665.5 16236.5 26926 10534.5 12540.5 13677 15643 12077 11566.5 15569.5 10123 15782 14264 11078.5 17245 15301 17555.5 20725 19888.5 17125 12464.5 18536.5 23181.5 10912.5 13036 30994 12627.5 12921.5 14300 13271 15662.5 15792 19521.5 12601.5 13804.5 13949.5 16254.5 14361 11925 13698 11606.5 24665 13842 20515 13634 21525 11959 14268.5 15024.5 29699 17045 20300 13610.5 26593.5 25868.5 12855.5 25776 17501.5 27267.5 12166 11460 11260 11211 12119.5 11822.5 12348 12855.5 12180 12006.5 Thiocysteine 7003.5 6408 6623.5 7521 6604.5 6743.5 5156 6486.5 8718.5 7358 6451 5661 7256.5 6337 6605 6449.5 8433.5 7943 7837 8495.5 7133.5 7121 7581.5 6748 6462.5 6026 7958 7104.5 7085 6439 8869 7636.5 7561 7716 8007.5 5837 5367 7259.5 7588 6117 7845.5 6610 6934 6083.5 5454 4984.5 5286 6423 6982 6330 6050.5 6096.5 7729.5 8154 6083.5 5696.5 6937.5 5716 6084 6228 6934 6323 7260 3892.5 4396 3911 4394.5 4473 4376.5 3829.5 4240 4228 4327.5 3-Sulfinoalanine 6055 5622.5 6386 6148.5 6996.5 6347.5 6008.5 5985 6502.5 6033.5 6055 6433.5 7099.5 7275 6931.5 7106.5 6890.5 6095 6095 6844.5 6127 5735.5 6180.5 6348.5 5626.5 6745.5 6279.5 6858 6191.5 6093 6487 5617.5 6757 5961.5 6969.5 6546 5811.5 6063 6285 7225 6611.5 5109.5 7185.5 5948 6068.5 6355 6212.5 6212 6665 6069 6018 6175 6699 8746 5977 6122 5895 6384 6696.5 6017.5 8285.5 5618 6369.5 8625.5 7023 7557 7665.5 7578.5 7528 7928.5 7626.5 7487.5 9281 Dopamine 18032.5 32799.5 17504 18878 16949.5 27637.5 23025 17215.5 18424.5 17631 14409.5 16390.5 17097.5 18566 16768.5 39371 16432.5 15976 17014.5 17231 18855 18268.5 17069.5 17455.5 17741 22230.5 18457 17756.5 17343.5 17810 17385 18280 18539.5 23852.5 17505.5 16522.5 19447 18337.5 17522 18201.5 16616.5 15962 17276 15640 17669 16884.5 18652.5 15543.5 17716 14908.5 19339 18063.5 15738 23006.5 17562.5 17542.5 15760 17701.5 20794.5 18483.5 25272 18048 19901 14127 12797 12992 13371.5 13561 14359.5 14149.5 15429 14232.5 12095 N-Acetylhistamine 8695 9041.5 8245 8072.5 8521.5 8760.5 7955 6651.5 8241 8894 7456 7330 7595 7174 8479 10683.5 7696 6911.5 7171 7497 7140.5 8477.5 8297.5 7804.5 8937 8738.5 8085 8191 8110 9036 8334.5 7053.5 7965.5 9537 8417.5 9122.5 9238 8344 8661 8080.5 8655.5 8810.5 7506 7378.5 7650.5 6589 7622 7741 7611 8339.5 7472.5 7379.5 6390.5 13440 8462.5 7125.5 6645 7846 8245 8163 11111 7203 7212.5 9556 7538 8796 9085 8258.5 8764.5 8336.5 8742 9533 7190 psi-Pelletierine 3107.5 3355.5 3293.5 3243.5 3105 3237 3256.5 2779.5 3584 3713 2907 2903 3514.5 3239 3158.5 3541 3246 3440 3079.5 2974 3222 3064 3253 3372.5 3344 3507.5 3460 4141 3439 2969 3920 3262.5 3457.5 3400.5 3358 3718.5 3824.5 3019.5 3298 3613 3173 3397.5 3122 3257 3466 3336.5 2685 3346 3137 3521.5 3405 3615 3670 4998 3540.5 3210 3401 3145 2881.5 3096.5 3936.5 3725 3056 3349 3292.5 3261 3720 3080.5 3472 3163 3437 3140.5 3135 Gentisic acid 122098 123210 141571 103514.5 171639 101309 89431 236596 91394 117133 97627.5 106157.5 113286.5 94261 152304.5 120261 122966 123599 143271 106024.5 99984.5 89090 84008.5 194987 112081.5 193949 124397 129281 83570 162658.5 94435 122113 112205 85863 110412.5 125937 105492 175373.5 112011.5 106565 100158.5 106848 79035 93433 87319.5 72748 99653.5 94947.5 97922 106928.5 91559.5 90541 86746 86825 109282 162086 106927 109343 76454.5 107046.5 146150 106912.5 105976.5 120133.5 111478 125507 108747.5 118526 104246.5 129101.5 109117.5 96157 143164 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide 45440 44848 46228 42074.5 49746 41942 39482.5 60957.5 41483.5 42994.5 38233 40088.5 41467.5 36512 52370.5 43329.5 48163.5 46272.5 52034 43856.5 40504.5 37724 36829.5 60682 42427 54738.5 45066.5 50068 37569 49620.5 41719 43603.5 41251.5 36602 41747.5 45170.5 42850.5 54951 42982 41692.5 38460 39737.5 40159 39491 37391.5 38865 37092.5 39005.5 39971.5 41119 38518 37100.5 39588 84382 39914 48380.5 39383 41967.5 36064.5 39877.5 68570 43608.5 41931 41470 38983 40044.5 37560 41995.5 36848.5 41909.5 39743.5 37655.5 45088.5 1-(5-Methyl-2-thienyl)-1-propanone 19461 19623 23515.5 19297 25618.5 18956.5 17190.5 34376 19508 19334 16023 17768 20819.5 17371.5 25672.5 20855.5 20815 21371 23470 19684 18456.5 17109 16155 30514.5 19761.5 27212 22367 21462.5 16114 25068 17576.5 20831 19322.5 16555.5 19724.5 19742 18639 24759 20657 19606.5 15990.5 18572.5 16155 17622.5 16993 17434 16232 17612.5 18053 17957 17679 16917.5 17222.5 32093 18057 26538.5 19119.5 19121.5 15243 18914 31092.5 19832.5 18750 18762.5 16927.5 21287.5 19211.5 21439 15661.5 19314.5 19387.5 17211 22058.5 3-Hydroxyanthranilic acid 19461 19623 23515.5 19297 25618.5 18956.5 17190.5 34376 19508 19334 16023 17768 20819.5 17371.5 25672.5 20855.5 20815 21371 23470 19684 18456.5 17109 16155 30514.5 19761.5 27212 22367 21462.5 16114 25068 17576.5 20831 19322.5 16555.5 19724.5 19742 18639 24759 20657 19606.5 15990.5 18572.5 16155 17622.5 16993 17434 16232 17612.5 18053 17957 17679 16917.5 17222.5 32093 18057 26538.5 19119.5 19121.5 15243 18914 31092.5 19832.5 18750 18762.5 16927.5 21287.5 19211.5 21439 15661.5 19314.5 19387.5 17211 22058.5 Hydroxytyrosol 24402.5 31882 21119.5 22433.5 25664 26404.5 20893 25032.5 24300.5 24053.5 20844.5 21948.5 23394 21567 34180.5 25853.5 22027 27489 36854.5 22071.5 24004.5 20657.5 23373 29467.5 23296.5 27076.5 22462 25997 27284.5 37410.5 34877.5 22165 23031.5 22722.5 20159 22544 20869.5 24854 20747 19593 21099.5 23803 20856.5 27008.5 19385.5 23297 20078.5 22817 24890.5 22514.5 19948 22406 19323 25967 24186.5 25213 20814.5 27782.5 20816 24703 26909 25364 25202.5 20882 21605 19164 19461 18426.5 20335.5 20914 20760 20823.5 21354.5 C9:2 17550 21418.5 20687 18389.5 17694.5 24059 19658 20063.5 19464.5 21389.5 19362 20946 24519 20298 20419 18757 20529.5 23284.5 23352 20046.5 19356.5 18713 18319.5 31264.5 20835.5 22549.5 20417 18093 21824 24854.5 25383 22175.5 19452.5 23111.5 20547.5 22160 25460 20726 21180.5 19029 20788.5 20515.5 23679.5 24888 19899.5 19482 22885.5 20671 20411 20107.5 21703.5 18638 19199 25443.5 20062.5 24037 28325 24400 20102.5 23245.5 27367 20569 20416 25712.5 27071 27609.5 24924.5 25996 26800.5 30477 32086 26696 27867.5 Alpha-Terpineol 4090 4031 3936.5 3784.5 3590 3799 4534.5 5239.5 3714.5 3864.5 3766.5 3709.5 3973.5 4119 4050.5 3911 3853 3915.5 3928 4025.5 3894 3910 4380 4425 3935 3813 3402.5 3859 4277.5 4420 4045.5 3888.5 4238.5 5059 4302 3808.5 3657.5 4094 3820 3763.5 3719 3748.5 3755.5 3746 4047.5 3651 3916.5 3542 3772.5 4062.5 3786 3837.5 3729 4358 3990.5 4076 3842.5 3856.5 4017 3509 4044.5 3599.5 3591.5 7904.5 7554 8866 6930 7507.5 8018 7584.5 8175.5 7951.5 7203.5 Histidine 1312859.5 1321001 1330179 1156406 1510769 1440856.5 1138949.5 1236859 1338451.5 1058868 1175249 1244577.5 1277081.5 1281939 1256477 1380985.5 1376711.5 1356410.5 1559877 1145563 1277933 1200901.5 1386310 1184689 1348711 1685334 1423008.5 1529679 1481759 1461658 1480006.5 1173020.5 1352164 1154025 1350821.5 1715060.5 1426396.5 1414909.5 1341747.5 1587409.5 1362899 1302464 1189447.5 1244131.5 1503681.5 1327373 1291888.5 1526306.5 1290576.5 1330199 1353013.5 1296194.5 1233994.5 1191541.5 1239818.5 1165547.5 1174673 1363024 1094478 1202554.5 1081075 1358981 1408521 1018837.5 943852 977293 1013261.5 942518.5 934369.5 994586 951803.5 1014447 944623 Phosphoglycolic acid 6652.5 6945 5819 6529 7691.5 7018.5 7581.5 6743.5 6171 7310 6594.5 6117 6087 6117 6872 6856.5 7334 6651.5 8563.5 6721 6188.5 6557 5998 7969.5 6665 7040 6467 7540 7659.5 6543.5 7661 6891.5 7115.5 6404.5 6556 6722.5 5921 7119.5 5915 6628 6402 6214 6605 6865.5 6454 5576 6970.5 5899.5 6701 7084 6017.5 5968 5667.5 7170.5 6833 6364 6386.5 6948 6129.5 7068 6922 6897.5 6357 5781 6119.5 6727 5837 7571 6388.5 7094.5 5871.5 5816 6745.5 5-Hydroxymethyl-4-methyluracil 20150 22693 23675.5 19685 21071 26111.5 23915 31384 23428.5 21983.5 20939 24425.5 21042.5 18980.5 32954.5 20157.5 22119.5 21827.5 25276 22855 19844 19917.5 19086 32506 20977 18868.5 23488.5 21731.5 20056.5 28031.5 21066.5 21516.5 24819 18368.5 24090 28191.5 20792.5 21914.5 21132 21265.5 22508.5 21160.5 23731.5 45649 20627 36017.5 23578.5 24162 21986.5 19467.5 21534 19924.5 20932 28691.5 21555 23695 21423.5 23168.5 18990.5 18352 24790.5 21699.5 22071 15092.5 14765 15910.5 14786.5 14881.5 14463 15955 14475.5 14745.5 15255.5 2-[(Isopropylthio)methyl]furan 17121 19669.5 15762 21501 14228.5 20968.5 15387 18911 20518 14095.5 17463 18037 17119 12456.5 16928 15368.5 15215 19021.5 19545 15338.5 19080.5 17414.5 16046.5 21156.5 16124.5 17074.5 14908.5 17213.5 17755 16691.5 20411.5 17790 17130 15946 16061 19909.5 13939 16457.5 13550.5 16410 15373.5 15136 16459.5 21575.5 12963 17394.5 14872 18748.5 25652.5 19269 15777.5 25006.5 15719 16650.5 18391.5 25903 15452.5 17832 13134 12818 22272 19175 13902.5 11476 10367.5 11649 10340.5 10081 10910 10722.5 10976.5 10704.5 11496.5 C9:1 30759 29233.5 40190 28332 29420 35900.5 32148 34368.5 30470.5 28943 27829.5 26952 33324 34621.5 36460 31335 27208 29862.5 33165 33379.5 28246.5 32264.5 29317 36488.5 30367 35295.5 29563 30712 30281 37107.5 31860 34261 34259 40165.5 35213.5 32548 35833 36699.5 27565 30870 36139.5 37892.5 69201.5 33853 30102 28820 39987.5 31274 42864 28831.5 39113 31873 37131.5 32735 32320.5 31354 50834.5 31057.5 32257 32498 34220.5 29721.5 30132 44451 49957.5 53241 56298.5 52549.5 52853.5 57262.5 52064 53861 49340.5 Menthol 3039.5 3611 3430 2816 2529 3494 3283.5 2764 3446.5 3112.5 3120 2750 3304 3212.5 3547 3396.5 3274 3025.5 3371 3863 3309.5 2867 3008.5 3551 3456 3482.5 3537 3592 3988.5 3408 3458 3840.5 3650 3901.5 3906.5 3344.5 3597.5 3317.5 3875 3151.5 3705.5 4662.5 3727.5 3050.5 3746.5 3284.5 3756 3071.5 3374 3290.5 3660 3075.5 3349.5 3655 3103 3549.5 3688.5 3679.5 3074.5 3061 2952.5 3343.5 3261.5 3160 3553 4939 3659.5 3617 3718.5 3798 3328.5 3438 4035.5 1-nitrosonaphthalene 53026 38148 53234.5 36894 47505.5 50507 41973.5 56662.5 46760 41273 40745.5 43539.5 35721.5 40231.5 49328.5 46055 42624 40738 51164.5 33236.5 48448.5 30628 35767 39103.5 43670.5 40010 44053 59490 42790 37660.5 39464 33144 53838.5 33801.5 36475.5 38350.5 35954 39462 46615 72057 40452.5 36757 40009 49036.5 43124 37247.5 37594.5 45535 41953 41708.5 36060.5 39893 36929 57284 49319.5 35175 30925.5 41640.5 39682.5 43930 43926 49659 43306.5 25659.5 25259 28232.5 27227.5 25233.5 24658.5 25707 24781 29189.5 25048 3-Methylcrotonylglycine 28288 27344 27942 26007 30022.5 29859.5 25618.5 27417.5 28677.5 26451.5 26091 27861 28092.5 28587.5 27119 29220.5 28417 29220 31213.5 26106 29798.5 26738.5 25954 30150 28271.5 31048.5 28944.5 31291.5 28329 30153 31341.5 30320.5 28963 25455 27571.5 28078.5 30953 28349.5 30811 30115 27719 28085.5 25543.5 26436 28983.5 25535.5 24961 29007.5 29256.5 26012.5 28278.5 25150.5 26224 29737.5 27455.5 28575 26893.5 29507 25419 26410.5 30289.5 29894 28819.5 23625 24349 23144.5 23341 23739 27142.5 22795.5 22043 24415.5 25974 7-Isothiocyanato-1-heptene 28288 27344 27942 26007 30022.5 29859.5 25618.5 27417.5 28677.5 26451.5 26091 27861 28092.5 28587.5 27119 29220.5 28417 29220 31213.5 26106 29798.5 26738.5 25954 30150 28271.5 31048.5 28944.5 31291.5 28329 30153 31341.5 30320.5 28963 25455 27571.5 28078.5 30953 28349.5 30811 30115 27719 28085.5 25543.5 26436 28983.5 25535.5 24961 29007.5 29256.5 26012.5 28278.5 25150.5 26224 29737.5 27455.5 28575 26893.5 29507 25419 26410.5 30289.5 29894 28819.5 23625 24349 23144.5 23341 23739 27142.5 22795.5 22043 24415.5 25974 Dimethyl tetrasulfide 31244 37668 33889.5 32571.5 29124.5 39587 35500.5 37338.5 31514.5 37355 33678.5 36284 35342.5 35576 32671.5 35853 36735.5 41314 37867.5 34860.5 39009.5 31716.5 32172.5 31044 37775.5 34607.5 33099.5 30970 34703.5 26326 30582.5 31122 27266 36842 33160.5 31775.5 31011.5 33209.5 31917 34682 30909 31505.5 39039.5 35393.5 31626 32981 36080 31798 36663.5 33968.5 35068 32464.5 32205.5 36129 26304 34763.5 31000 34240 32549.5 34606.5 29312 36186 32755.5 29562.5 30101.5 32993.5 29431 33387 28847.5 28296.5 26405 26264 29779.5 Zymonic acid 38005.5 39423 38654.5 35179 42600.5 40749.5 37623.5 39445 37730 38562.5 37120.5 69613.5 34430 76387 72113 55556.5 69889 41001 43384 38270 41568 40393.5 38058 34725.5 36384.5 37777.5 33371.5 49382.5 41216.5 32634 37739.5 37891.5 35483 47063.5 34621.5 33128 51105.5 39473 33396 43356 32011 32423 35149.5 31026.5 41557.5 38433 39322 38374.5 37090.5 38878.5 42364.5 39223.5 34827.5 42966.5 34528 34544 32772.5 40890 46811.5 35158.5 116156.5 35963 34948.5 35113.5 29875 29629.5 26660 35636.5 29778.5 31762 38521.5 31853 34810 Allantoin 13347 13871.5 13611 13632 14064 13114.5 12605.5 12948.5 13072.5 12860.5 13094 13221.5 12869 15538 14970.5 13815 12867 14340 12886 12807.5 13507.5 15716.5 12858 14105.5 13578.5 13562.5 13219.5 13881.5 14410 13205 14186.5 12591 14591.5 13194.5 13079 13093.5 13073.5 12632.5 12688 13747 13633.5 13432 12607 12838 13668.5 12730 12427 13969 12889.5 12800.5 13216 13339 12958.5 13096 13254 14170.5 13779.5 14157 13384.5 13177.5 14214.5 14766.5 12840 69480.5 55897 55764.5 66931 63436.5 56928.5 48522 56292 69599 60228 Isopropylmaleate 30265.5 28176 26833 31438 26547.5 38589.5 26063 28997.5 27287.5 28007 26947.5 29975.5 31028 27273.5 27299.5 30810.5 29148.5 28814.5 28906 28202 26604 27471.5 26178 43018 32115.5 27560.5 25171 27796.5 27651.5 30035 31060 36430 29717 32914 25305.5 25548 28037.5 26321 25087 26799.5 25526 25428 33343 29879.5 27000.5 25805 25539 28017.5 31225.5 26211.5 29268.5 27338 27771 28119.5 27341.5 28704 33700.5 33329.5 26487.5 26762 32119 34973 28541.5 45022 46188.5 43940.5 47334.5 44447.5 48838.5 49677 49808.5 51511.5 42857 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione 20614.5 18021.5 22225.5 20135 18826 25282.5 17806 18433.5 21735 17586 19027 20446.5 26058 21216.5 23179.5 23897 19952.5 22315 23464 19159.5 24890.5 19330 16980 25792.5 18982 18538 17995.5 21077.5 31745.5 19205 18893.5 20219 21076.5 28621.5 20358 15624.5 17746 20204 16936.5 17087 19073 18317.5 19429 24520.5 18164.5 17743.5 16983.5 20626 18890 19575.5 22080 20930.5 19702.5 20746.5 33846.5 24318 19145 21103.5 16938.5 19939.5 18496 23866.5 19332 28791 24772.5 26518.5 28004 26918 27508 26004 26284 28198.5 27615 cis-4-Hydroxycyclohexylacetic acid 53934.5 58136 52442.5 54679.5 51038 55643 52206 50626.5 53450.5 50717.5 51581 48664 55760 45411 56866 55684 49260.5 55633.5 51877 54107 53833.5 48429 50425.5 47227.5 52701.5 55279.5 50668 49324 60821 58820 50740.5 67831 54569 49862 57951.5 50793.5 50974.5 61544.5 50024 51470.5 52796 52216.5 54553.5 48332 50144.5 44920 47528 49382.5 56474.5 51942.5 51729.5 52330 51604.5 193871.5 50524 48666 53672 50925.5 47173 55404 48501.5 53868.5 51276 73837.5 75789.5 77060.5 75290.5 73661.5 81370.5 91501.5 81242.5 86649.5 70686.5 Oenanthic ether 62984 59659 59519 56224.5 61335.5 62387 60660.5 63307 65301.5 63528.5 58248.5 59868 59663.5 58680 63582 62326.5 60986 62156 62895.5 59919.5 63637 59277 60313 60678.5 63539 59607.5 57751.5 59093 61987.5 62951.5 59599 63364.5 62006.5 74600 62728.5 59986.5 60907.5 61509 60657 62326.5 59807 60695 63250 60032 62866 57759.5 58241 63432 60799.5 58040.5 59477.5 57879 57100 75001 58884.5 59145 59715 64152 59618.5 60509.5 56342 61802 63886.5 148380 180766.5 184802 166464 159777 171915.5 203263.5 194785 195084 148921.5 L-2-Amino-4-methylenepentanedioic acid 25301.5 25722.5 24074.5 26331 26081 28938.5 23964 23604.5 24839.5 24756 25822.5 25392.5 25473 26454.5 25801.5 24538.5 25535 24241 26057 24602 24954 32964 24250.5 28390 23505 25841 25390 25094.5 25321 25340.5 23765 25191 25575.5 24380 26425 24355.5 29325 25168 26651 23906 24282.5 24767 24441.5 23663 25183.5 23551 24567 24310.5 24605.5 24266 29006 24442.5 23509.5 24859 23986 23827 24375.5 24078.5 24509 31816 25889.5 25886 25873.5 25190 24828 24979 25118.5 24454.5 24723.5 23999 24777.5 27137.5 24033.5 2-Methylbutyrylglycine 47323 45497 42240.5 41936.5 44905 46233.5 43438.5 51338 44318.5 49823 39148.5 45901 45797.5 45465 54100.5 45216.5 54229.5 61267.5 50145 41247.5 44425 40889 41839 59177 44096 43876 44795 51849 45483.5 46430 44083 40101.5 42730 43663 43180 61336.5 40430 43452.5 41158 43817 42852.5 44606.5 44358 43983.5 43935 41354.5 43231 44528 43970.5 43732 53527.5 44579 45767.5 54042 45513 41233.5 40474.5 47467.5 45938 42575.5 42205.5 45442 42290 55475 49783 56932 59828 59422.5 58780 61730.5 48336.5 58049.5 64243.5 DL-2-Aminooctanoic acid 6361 6924 5189 6756 5697.5 5619.5 5580.5 6034 6151 6090 7048 5520 5811 5524 5980 5886 5822 78998.5 5470.5 5740 6083 6396.5 5235.5 5480 6453 11417.5 6190.5 6536 6824 5724.5 5802.5 6854.5 6407.5 5563 6280 6020 6221.5 7528.5 6118.5 5870 6876.5 6308 6059.5 6033 5884 5640 5317 14880 5808.5 5876.5 6149 6091 6259 5607 5844 6050.5 6068 5453.5 5352.5 6196 5509 6532 5841 6093.5 5750.5 6324 5921 6225 6408.5 6479.5 5998 6541.5 6619 Thiacremonone 8161 8158.5 7158 9313 9171.5 10652 8066.5 9271.5 9285.5 9377 7860.5 8285.5 8162 8425.5 9290.5 9635 8816.5 8590 8916.5 7715 9707 7908.5 8243 7288.5 7503.5 8219.5 8494.5 8205 8328 7883 8626.5 8203 7952.5 7749.5 8412.5 7784 7105 8893.5 8389 8141.5 8460.5 8137.5 7887.5 8642.5 8146 7401.5 8087 8332 7850 8216.5 8043.5 8200.5 7729 9687 8832 7781.5 7803 7846.5 7313.5 8602.5 10850.5 8317.5 9016 5511 5638.5 5312.5 5391.5 5158.5 5168.5 5429.5 5501 5834 6124 (E)-4-Isothiocyanato-1-(methylthio)-1-butene 8161 8158.5 7158 9313 9171.5 10652 8066.5 9271.5 9285.5 9377 7860.5 8285.5 8162 8425.5 9290.5 9635 8816.5 8590 8916.5 7715 9707 7908.5 8243 7288.5 7503.5 8219.5 8494.5 8205 8328 7883 8626.5 8203 7952.5 7749.5 8412.5 7784 7105 8893.5 8389 8141.5 8460.5 8137.5 7887.5 8642.5 8146 7401.5 8087 8332 7850 8216.5 8043.5 8200.5 7729 9687 8832 7781.5 7803 7846.5 7313.5 8602.5 10850.5 8317.5 9016 5511 5638.5 5312.5 5391.5 5158.5 5168.5 5429.5 5501 5834 6124 Oxoadipate 27752 41679.5 25051 24746 27274 31585 31081.5 26724.5 27551 27442 22793 24644 24211.5 24847.5 29676.5 27914 29601 34359.5 29501 23555.5 28616.5 21120.5 24371.5 32348.5 24684 24545 25426 26297 23883 25142 24174.5 25478.5 25580.5 23921 23225.5 23517 23644 25245 23354 26521.5 25750 22138 26924 24938 26125 23543.5 24271 24384 24075 23574 26469 27464.5 21497.5 24588.5 27114.5 23693 24994 25859.5 22262.5 33278 25309 25378.5 26649.5 51702 29603.5 50302 57380 34241 29788.5 44161 25970 32097 51966.5 6-Methylcoumarin 25055 27957.5 24400 24424 52112.5 29427 23052 41065.5 26328.5 24389.5 24285.5 23305.5 27744.5 25115 54325.5 24386 26870 25927.5 24286.5 26071 27116 27274 24219 28191 31410.5 28780 23204.5 23322.5 29495.5 26577.5 24019 24098 24612.5 29874 21686 27588 22740 24682.5 22159.5 21063 23606 25384.5 26699.5 35475 23979 23693 21482 26639.5 29922.5 24679 27482.5 25219 24135.5 26145.5 35026 25960 28226 29240.5 22774.5 30150.5 25755 25465 28332.5 23923.5 20720.5 24865 26123.5 20619.5 21377.5 23500.5 20332.5 22061.5 27478 Pimelate 54369.5 58668.5 56461 53781 53572.5 61739.5 57832 54993.5 55402 56138 52813 55898.5 56566 54604 56827 56104 56681 63158.5 56541 56740.5 55557.5 54069 54840.5 59865.5 56670.5 55454 55860.5 53971.5 54693.5 58522 55494.5 55869.5 55140.5 54954 53803.5 54314 51733.5 55046 54039.5 55581.5 53036 55703.5 60565 55756.5 56642.5 52992.5 54274 55879 55897 56119.5 57163 58901.5 74432.5 65731 57640 56479 55565 60636.5 58945 61188.5 55220.5 58720 55047 114276 126244 136629 116553.5 108197 125678 135823.5 126197.5 134105.5 103796 Ala-Ala 36385.5 35211.5 35670.5 35635 34247 36771.5 35017.5 35208 35042 36431.5 34299.5 35683.5 34977 34275 37915 36229.5 36336.5 37593.5 36359 35751.5 36731 36191 34969 43780 35189 36055.5 34133 36182 35257 38119.5 36341.5 35332.5 35200.5 34169 43099.5 35485.5 35130.5 36586.5 34500.5 36725 34449 35514 35961.5 35963.5 36604.5 41559 35952 33827.5 35766.5 36073 36069 38355.5 39784.5 38994.5 35921 36171 34390.5 37940.5 34880 37950.5 35127.5 36165.5 35595 53221 54379.5 57441 52188 50712 53170 57927 54399 57233 49363 Propylhydroxypentanoic acid 37324.5 34845 32474.5 33852.5 28983 32263 30693.5 29361 31288 28594 32148 30255 29525.5 28207 42012 32544.5 27580.5 30378 29801.5 30063.5 30005.5 27437 30900.5 27703.5 32329 34228.5 32103 30115.5 31442.5 32311.5 29124.5 41697 31673 28830.5 32279.5 30101.5 31114.5 31088.5 29694.5 30801 31883.5 30296 30157.5 29573 29298.5 27459 27217 30262.5 39238 29527.5 29441.5 30335 30315 221910.5 28551.5 27253 32444.5 36993.5 29635 33040.5 28683 30848 33751.5 48744.5 54125.5 51192 47921 47111 54723 56970.5 53967.5 53411.5 49180.5 Methyl-Lys 75484.5 50953 30495 50984.5 65110 34298 46358.5 32346.5 31734 33688 63385 30223 29832 59229 46563 34534 37991.5 53924 34530.5 66252 33774 47846.5 53784 47590.5 33096 57381.5 33534 56257.5 29525 30619 32090 49473.5 29483 29486.5 31445.5 39331 48920 34801 33566.5 31352 35706 62305.5 33693 42145.5 31379.5 34913.5 28552.5 46681.5 33307.5 28599 42126.5 42367 61212 71425.5 30044.5 51364.5 29879 32265 58467 51771.5 30920.5 61207 70881.5 36940 40010.5 37920.5 42405 36678 37666.5 38585.5 37339 42305.5 36045.5 Propionylcholine 11241.5 7977.5 5481 8265 9378.5 5700 7391.5 5597.5 5488 5946.5 9073.5 5407 5234.5 8566.5 7874.5 6079.5 6065.5 10280.5 6081 9462.5 5651.5 8073 8167 7404 5905 8848 5741 8556 5274 5401.5 5614.5 7776.5 5269 5355 5599 6751 7710.5 5783 5751.5 5351 5872.5 9102 5763.5 6663.5 5525 5862.5 5065.5 7728.5 5758.5 4990.5 6673.5 6867.5 9129.5 14160 5134 7691.5 5481.5 5791 8675 7918 5503.5 8953 10402 7217 7794 7400.5 8250 7062 7426.5 7490 7529.5 7910 7061 Formyl-Asp 7108.5 6984.5 7090 6969 7300.5 7148 6745 8917 7674.5 7698.5 6600.5 6872.5 6744 7210.5 6689.5 7514.5 7507.5 7313.5 6778.5 8238 7366.5 6175 6856.5 7330.5 8155.5 7005.5 7823 8074 7976.5 7346 7425.5 6888.5 8160.5 7757.5 6685 8833 8520 7005 7449.5 6942.5 6662 7195.5 8252 7682 7395 8522 7290 6996 7361.5 6662.5 7381.5 8586 7925.5 8530.5 7867 7195 7320.5 6955.5 6610.5 6063 7693.5 8235.5 7691.5 6620 6314 7049.5 6835.5 6539.5 6862 6469.5 6518 5818.5 6394 2-Indolecarboxylic acid 59542 66262.5 69043 57209.5 66362.5 74554 68834.5 72841.5 75539.5 68868 63299 71969 61943 61272.5 75032 74107 65285.5 67977.5 72324.5 62663.5 69177.5 61001 72830.5 58492.5 68852.5 70721.5 69828.5 75798.5 69679.5 67705.5 69677 62630 72228.5 69213.5 62716.5 83763.5 70519.5 66287.5 66623.5 76538.5 69295.5 63445 70033.5 60596.5 67700.5 66836.5 63696.5 61890 66588 64140.5 75489.5 65455.5 69311.5 73492 68654 61355.5 67158 69709 63509 68901.5 65024 80106.5 70951 70878.5 60505.5 70610 72128.5 68738.5 66612 65178.5 63875 64907 63739.5 Aminoadipate 51058 51420 51051 47726.5 49763 55612.5 54480.5 47428.5 57337 52328 47331.5 47881 49819 54105.5 54190.5 51686 51863.5 50260 55408.5 49252 43737.5 48783.5 45249.5 69499 48151.5 51158 49547 60316 52090 55192 50836 60173 49176.5 53242 69038.5 437940.5 47346 44722.5 49916.5 48812 44161.5 45433 54103 48465 50105 53484.5 51185.5 45115.5 58978.5 46752.5 54748.5 54373.5 52915 49987.5 45337 61849 50638 51401.5 49339.5 49898 58537 57155.5 50908 62944.5 52264 77998 62079.5 54358.5 51605.5 58602.5 49876.5 57565 59910 Tryptophanol 14765.5 13728.5 14336 14744 14288.5 16544 15125.5 13911.5 15130 14606.5 13962.5 13602 14313.5 16249.5 15482 14756.5 13586.5 14495.5 14499 14752 13586 19831 13525.5 18452.5 15022.5 15072.5 14731.5 16853.5 15879.5 16037.5 14168.5 16202.5 14177.5 15748 16110.5 61386.5 14218 12915 16601.5 13262 13427.5 13921.5 13154.5 14109 13948 13753.5 14017 12904 14014.5 14057.5 13741.5 15225.5 18902 13670.5 14750 21279.5 17271 15542 18752 16566 17363 14809 15980 22406.5 20357 25733 20932.5 24409.5 20992 22695 20973 21141.5 16697 Umbelliferone 22979.5 33679 37240.5 23162 32524 25204.5 25739.5 26207.5 24743.5 32234 22872 22306.5 25231 24001.5 24646 24708 23574 24370.5 24908 25495 23116.5 22066.5 23724.5 28181 27247.5 25242.5 25985 27104.5 23964 31437.5 24654 26148.5 24750.5 24575 27820.5 21245.5 26794 23434 23165.5 21269.5 26597.5 23814 29588.5 25970 25301.5 22121 36937.5 23853.5 32142 23767.5 23577.5 28108.5 25553.5 22863 25197.5 23745.5 23456.5 22686 24693 25026.5 31527 25472 23741.5 18684.5 19292.5 18174 19051.5 20303.5 19314.5 19587.5 19231.5 19096 20846 Erythro-4-hydroxy-L-glutamate(1-) 10305 13160.5 14510.5 11018 12693 11867.5 11306.5 12110.5 11619 13457.5 10791 11959 14217.5 11907.5 12101.5 12106 11851 11887.5 11394.5 11730.5 10550.5 10782.5 11814 13057 12301 11287 11893.5 12339 12370.5 13089 11644.5 12400.5 11131 12162 12759.5 10840 12950 11575 11137 9767.5 11476.5 11126.5 14932.5 12424 11698.5 10255.5 16357.5 10257 14015.5 11454.5 11434.5 12772 12422 11418.5 11896.5 11486.5 10894.5 11036.5 12071 11166.5 15207 11238 10969.5 10346.5 9887 10022 10438 10558 10926 10461 11313.5 10852.5 11162 Hydroxyadipate 339100 346291 340029 344049.5 398912.5 402534.5 325418.5 372971.5 342040 396908.5 300095.5 323490 326313 328617 342420.5 374890.5 359724.5 353064 364559 329273.5 336676 303764.5 332752.5 406468 327582 341247.5 323446 383858 345567.5 333330 375438 343361 328301.5 333188.5 322527 355457 322550.5 331792 315154.5 302519 310903 299136.5 358602.5 331307.5 327001 306132.5 372184.5 310646 339531 307245.5 380051.5 323135 375028 349394 345360.5 322806 301109 341541.5 316463.5 354884 352665 326246 339189 292585 284969.5 290258 292302.5 291142.5 290632 293179.5 283383.5 297874.5 298069 7-Mercaptoheptanoic acid 29935.5 30299.5 28787.5 33425.5 30703.5 31368 29015 30090 32916 34734 27248 28460.5 30253 28600 33271 35761 31848 30312.5 33487.5 28621.5 31228.5 29205 30675.5 33515.5 28967 31366.5 28331 32255.5 30902 27654 31127 31304.5 30059 31150 28903 61457.5 27029.5 30057 28573 26958 28471.5 27285.5 29352.5 30125.5 27835 27843.5 33066.5 29629 30306.5 30605.5 31668.5 33129 30815.5 34590.5 39192 30321.5 27736.5 33331.5 26623.5 31707 34438.5 29430 28503.5 29422 28963.5 29376 27365.5 28365 27241 28320.5 26424 28826 29268.5 1-Phenyl-1-pentanone 15353.5 15837.5 20396.5 15134 16007 18322 15926 17153.5 16134.5 29867.5 14596 15868 16556.5 15325 22463 17820 17954 22338.5 22080 15868 19010.5 16457.5 15741 18522.5 16719 55175.5 17870.5 16592.5 19156.5 17330 16383.5 16779.5 15739 17146 17683.5 16274.5 17339 16519.5 17052.5 17161.5 15440 17046.5 24499 17862.5 17909.5 151095 83740.5 15741 16836.5 15498.5 18674.5 17475.5 17690.5 21429.5 17300 18204 15750 16662 16332 16945.5 16194.5 18069 16440.5 21008.5 23784.5 24814 23996.5 22105 23404.5 23871 23103.5 22333 22901.5 (S1)-Methoxy-3-heptanethiol 12605.5 13101 19133 12978.5 14429 19687 13759 13942 15962 18583.5 13175.5 14258 14329.5 13485 16527 13859 17121.5 19519.5 15476 13190 13575.5 14451 12775 15854.5 15933.5 48981.5 19697.5 19325.5 20429 18398 13128.5 14047 12761 18126 14496.5 19997 16292 13612 15595.5 16049 14989.5 16919.5 19778.5 15245.5 19880.5 127591 43258 15108 14816.5 12238.5 17664 15556 18713.5 16527 16749.5 16957 13188 13218.5 15975 14849.5 15790 19351.5 15972.5 26069 15258.5 28565 28428.5 20748.5 18818.5 16035 21957 30241.5 18882.5 Carnitine 12605.5 13101 19133 12978.5 14429 19687 13759 13942 15962 18583.5 13175.5 14258 14329.5 13485 16527 13859 17121.5 19519.5 15476 13190 13575.5 14451 12775 15854.5 15933.5 48981.5 19697.5 19325.5 20429 18398 13128.5 14047 12761 18126 14496.5 19997 16292 13612 15595.5 16049 14989.5 16919.5 19778.5 15245.5 19880.5 127591 43258 15108 14816.5 12238.5 17664 15556 18713.5 16527 16749.5 16957 13188 13218.5 15975 14849.5 15790 19351.5 15972.5 26069 15258.5 28565 28428.5 20748.5 18818.5 16035 21957 30241.5 18882.5 1,3-Diisopropylbenzene 2498 2397 2308 2537 2242 2528 2352 2688 2321 2502 2567 2604 2418.5 2556.5 2599 2707 2652.5 2725.5 2835.5 2679 2384.5 9289 2362.5 2848 2649 2482 2514.5 2550 2402 2601 2624.5 2908 2535 2936.5 2514 2483.5 2536 2383 2346.5 2502 2195.5 2256.5 3220.5 2874 2492 3632 3769 2408 3131 2401.5 2410 2874.5 2739 2480.5 2505 2465.5 3636 2739 2688 2335.5 3186.5 2439.5 2306 2880.5 3312 2570 3195.5 2969.5 3318 2586.5 2738.5 2854.5 3134.5 Acesulfame 19859.5 28318 19158 50387 18704.5 20435 17614.5 61187.5 44524 33886.5 18184.5 42275 39252 19305 18497 42018 18686.5 185925 177265.5 18158.5 32146.5 23583 26354.5 17742.5 18098 27251.5 19242.5 19745.5 18241 18092.5 19697.5 46531.5 43170 17744.5 23776 17656.5 506190 53420.5 18068 17782 376142.5 17788.5 28825 18789 18320 17562 17758 23002.5 275166.5 35700.5 17590 18256.5 18442.5 54908 58307.5 141813.5 195745.5 17118 17584 116931.5 339455 18021.5 19043 17104.5 17201.5 17267 17107 17258.5 17054 16940.5 17389.5 17003.5 17280.5 Cis-2-coumarate 15775.5 20915 18407 18616 16845.5 15574 16331 15849 17280.5 17844 15379 15689 18408.5 16425.5 21135 16271.5 16012.5 18297 18864 16948.5 17831.5 16849.5 16691 16815 16398 16506 16691 17704.5 15719 17816 16967.5 16283.5 17793 17619.5 17915 16254.5 22040 20809 16714 15176.5 20739 15816 16044 17723.5 15756.5 15258.5 16662.5 20318.5 19879.5 15266.5 16531 22417 17120.5 16923.5 16816.5 21356 17997.5 17351 16761 17552.5 20214.5 17588.5 16957.5 17474.5 20039.5 20187.5 20623.5 18638 15381.5 20092 17324.5 21307.5 16755 Dihydroxy-methylthiopentanoic acid 15775.5 20915 18407 18616 16845.5 15574 16331 15849 17280.5 17844 15379 15689 18408.5 16425.5 21135 16271.5 16012.5 18297 18864 16948.5 17831.5 16849.5 16691 16815 16398 16506 16691 17704.5 15719 17816 16967.5 16283.5 17793 17619.5 17915 16254.5 22040 20809 16714 15176.5 20739 15816 16044 17723.5 15756.5 15258.5 16662.5 20318.5 19879.5 15266.5 16531 22417 17120.5 16923.5 16816.5 21356 17997.5 17351 16761 17552.5 20214.5 17588.5 16957.5 17474.5 20039.5 20187.5 20623.5 18638 15381.5 20092 17324.5 21307.5 16755 3-Methyldioxyindole 133748.5 133803 136602 129229.5 137961.5 146680.5 135512.5 137982.5 147128.5 141558.5 127932.5 134101 130473 141271.5 132524.5 134369 136071.5 133953.5 135383.5 132032 150983 129275 129489.5 138071 130090 134411.5 132134 154127.5 132713.5 133029 139358.5 134886.5 133664 147570.5 133389 134092 135064 136097.5 141663.5 132800.5 132689.5 127131.5 135122.5 130230.5 130675.5 126521.5 133572.5 130067 135007 127034 141470.5 129049.5 139548.5 130787 132033.5 132542 129212.5 132478 128555.5 136873.5 138406.5 130367 164894 133598 129221.5 134751.5 132308.5 135159.5 134412 132138.5 136938.5 131271 131007 (R)-2-Methylimino-1-phenylpropan-1-ol 7821.5 8729.5 10143 7765 8062 9415 14765.5 8735 8026.5 15830.5 9190 10469.5 8301.5 9427.5 7869 9031.5 9611.5 13671 9440 7819.5 8367.5 7763.5 9299.5 37154.5 7721 14694.5 8588.5 14173.5 10863 8879 8511.5 10164.5 13277.5 10826.5 9681.5 8706 8403.5 8498 10682 9959.5 9103.5 9708.5 9789.5 8643 18531 7978.5 8742 7694 8712.5 10514 10369 8604 8700 10090 8154.5 7988 7752.5 8520.5 10804 20890.5 8336.5 7940.5 10661 8782.5 9287 9523.5 8807 11240.5 8295.5 9720.5 8598.5 8974.5 8281.5 Erythro-5-hydroxy-L-lysinium(1+) 4290 4844 5963 4446.5 4006 5077 6097 4556 4668 7669 4920.5 4808.5 5781 5247 5298 4857.5 4967.5 7326.5 5798 4862.5 5441.5 5217.5 4579.5 10011.5 4802 12795.5 4741.5 6258 5643 5102 5119 4857.5 5705.5 5639 4985.5 5560.5 5034 5245 5170 5292.5 5783.5 5128 6336 4822.5 7209.5 29437.5 15990 4416.5 5607.5 4935.5 5537 4851.5 4761 5474 4452.5 5013 5393.5 4303.5 5816.5 8151.5 4797 4896.5 5405 5143 6269.5 5612 4961.5 5667 5651.5 5710.5 4933 4674 5052.5 Deoxyhexose 389819 448498.5 401012.5 405780 367002 308416.5 355765 343495.5 352013.5 382139 319795 322919.5 298975.5 443710.5 307643.5 348589 343982.5 415307 424664.5 300884 446164 352130.5 320504 276819.5 405937 403231.5 359596 324989 405517.5 340067 452272 354034.5 436851 365525.5 473143 385817 380444 421535 408534.5 427267.5 509632.5 404528.5 289127 318351 482487 433623.5 264076 393877 267093.5 408069.5 412970 335494 298983 304648.5 332100.5 337412.5 433161.5 234909 318850.5 287173 354897.5 377470 321717.5 213553 216343 208687.5 218230.5 216899 215312 215869.5 214019 224283.5 216077 Fenuron 27345.5 28381 26841 27785 25438.5 23005 25850.5 23911 26145 27334.5 25674.5 27183.5 23511 29117.5 22965.5 25192 25743.5 27632.5 30233 23121.5 29453.5 26478 25196 21991 28249 30429 25627.5 23800 28111 25401.5 30073.5 25467.5 31391 29169.5 34911 30344.5 28608 29804 32225.5 30299 34044.5 28467.5 23312 27627.5 30518 34011.5 21917.5 27558 23206 27771 27445 25360 23082.5 24276.5 25802.5 25234.5 28517 21158 24908.5 24496 25000 25756.5 23338.5 24693 23216 23864.5 24791.5 24583 26551.5 24779.5 27728 25509 22626 Triethylene Glycol Monomethyl Ether 8649 9455 8962 8965 8544 7824 9369.5 7887 7979 8747.5 8748 8459 8069.5 10014 7568 8466.5 8583.5 9281 9395 7993 9345 8750 8410.5 8401.5 9321 10524 8649 8615 9637 8320.5 9592.5 8785 10018.5 9455.5 10654.5 9496.5 8993.5 9310 10884 9703 10483.5 9323 8159.5 9194 10228.5 10943 7752.5 9042.5 7769 8900 9279 8377 8135 8302.5 8274 8791 9567.5 7153.5 8433 8609 8641 8921.5 7999.5 7692.5 7516 7742 8175 7618 8081.5 7785 8367 7947 7366 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 10243 11008.5 9917 10067.5 9718 10031.5 10699 9468 9914 15190.5 9737 9779.5 10586.5 10799.5 13989 10888.5 10997.5 15041.5 14039.5 10535.5 12193 10959.5 10273.5 10606 10779 54434 9973.5 10199.5 11692.5 11121.5 10645.5 11171.5 11256 10612 11219 10232 10772.5 10949 11200 10729 11206 10206 35447.5 10659 10528 116990.5 150135 9931.5 10139.5 11243.5 11390 11087 10865 14881 10226.5 10948.5 11044 9493.5 9744 10498 10097 10744.5 10297 15154 16435.5 12848 12862 14526.5 16755.5 13788 14099 16247 14698 8-Oxoguanine 6604.5 5640 5981 5963 5371 5789.5 5119.5 6559.5 7353 5763.5 5746.5 5280 6353.5 5699.5 5525.5 5994 6022.5 6347.5 6229 5937.5 6322.5 5250 5368.5 5759.5 5722.5 5228 5557.5 5926.5 5755 5948.5 5268.5 5703.5 5800.5 6842 6183.5 5297 6003 5666 5962 5765 5960 5707.5 5912.5 6227 5784 12625 7003.5 5545.5 6087.5 5635.5 6063 5483.5 5671.5 6370 6097 5961.5 5524 5690 5401 5916.5 6397.5 6273.5 5235.5 5068.5 4731.5 5506 5453 5139.5 5186.5 4853.5 5188 5233 5380 Acetylcysteine 6604.5 5640 5981 5963 5371 5789.5 5119.5 6559.5 7353 5763.5 5746.5 5280 6353.5 5699.5 5525.5 5994 6022.5 6347.5 6229 5937.5 6322.5 5250 5368.5 5759.5 5722.5 5228 5557.5 5926.5 5755 5948.5 5268.5 5703.5 5800.5 6842 6183.5 5297 6003 5666 5962 5765 5960 5707.5 5912.5 6227 5784 12625 7003.5 5545.5 6087.5 5635.5 6063 5483.5 5671.5 6370 6097 5961.5 5524 5690 5401 5916.5 6397.5 6273.5 5235.5 5068.5 4731.5 5506 5453 5139.5 5186.5 4853.5 5188 5233 5380 Met-oxide 38498 40340 40487 41856 43066 44131.5 39655.5 43764 44454.5 39810.5 38022.5 40176 40733 39787 41461.5 43740 39007 37614.5 43811.5 44759 38618 42352 38509 45222 39302.5 43015 39177 43775 42905 56309.5 39861 38721 41680 40144.5 38107.5 43953 42833 41751.5 40352 42793.5 39626.5 40069 46118 40158.5 48238 36723 36251 45664 39409.5 39426.5 41511 42200 45297.5 43816 44890.5 39180.5 38579 46092 40694 40884 45940.5 47837.5 41037 44244.5 45219.5 46196.5 48555 40048.5 41620.5 46324.5 43709.5 45272.5 44275 Methylguanine 28871.5 30914 25001 30146 24111.5 24391.5 22830 25770 26998 28680 27871.5 28553.5 28354.5 23938.5 27912.5 27123.5 28691.5 32380.5 30585.5 22086.5 31053.5 29277 26117 22769 23810.5 31175.5 25421.5 30065 24538 24436.5 32825 29419 33328 24759 35089.5 33200 26587.5 30114 25376 34830 28988 25385 25278 27111.5 24398 25719 22704 30803 27192 28758.5 23918.5 26359 24955.5 25778.5 24932.5 25739.5 24845.5 24408.5 22636.5 23299 26056.5 32315.5 22768 21928 20110.5 21301.5 20892.5 20375.5 21279 21302.5 20715 21641.5 22345.5 (E)-1,11-Tridecadiene-3,5,7,9-tetrayne 28871.5 30914 25001 30146 24111.5 24391.5 22830 25770 26998 28680 27871.5 28553.5 28354.5 23938.5 27912.5 27123.5 28691.5 32380.5 30585.5 22086.5 31053.5 29277 26117 22769 23810.5 31175.5 25421.5 30065 24538 24436.5 32825 29419 33328 24759 35089.5 33200 26587.5 30114 25376 34830 28988 25385 25278 27111.5 24398 25719 22704 30803 27192 28758.5 23918.5 26359 24955.5 25778.5 24932.5 25739.5 24845.5 24408.5 22636.5 23299 26056.5 32315.5 22768 21928 20110.5 21301.5 20892.5 20375.5 21279 21302.5 20715 21641.5 22345.5 Phenylalanine 1659580 1653110 1735091.5 1590011.5 1811251.5 1703752.5 1708950.5 1736530 1800117.5 1745916 1427359.5 1463558 1646832.5 1555392.5 1919034.5 1879976.5 1749938 1730953.5 1850484.5 1570149.5 1620823.5 1679874 1513468.5 1404300.5 1738283.5 1583774.5 1770067 2396359.5 1783851 1623419.5 1824606.5 1553471.5 1788851 1533507.5 1734379 1752066.5 1745660 1720920.5 1618924 1892385 1618473.5 1691283 1529113 1563853.5 1710895.5 1860534 1420928 1754818.5 1881582.5 1604332.5 1926162.5 1726731 1679693.5 1648458 1495224.5 1492427.5 1525397 1698969.5 1534251 1573334 1671642 1888651 1619004.5 1403724 1371068.5 1378379 1424442 1364056.5 1355120.5 1362845.5 1353892.5 1485031.5 1352522 Phthalate 43697 43783.5 43991 37540 55953.5 43546.5 41430 54267.5 42772 48181.5 37165 43651 45758 44308.5 51277.5 48066 42131 47041.5 46104 38730.5 40659.5 35409 39904 41723 43313 49043.5 38083.5 45191.5 41280 42185.5 40848 46177.5 43471 51279.5 56530.5 59970 48401.5 53726 41894.5 44937 46518 52720 81003.5 59180.5 55274 53758.5 57563 48546 44463.5 44312 62916 44374 34922 58624.5 42506 47682 36623.5 51429.5 42230 52636.5 54814 50245 68188.5 29218.5 29078 27764.5 25604.5 27546.5 27885.5 27623 27725 28303 30846.5 4-Hydroxybenzyl isothiocyanate 43697 43783.5 43991 37540 55953.5 43546.5 41430 54267.5 42772 48181.5 37165 43651 45758 44308.5 51277.5 48066 42131 47041.5 46104 38730.5 40659.5 35409 39904 41723 43313 49043.5 38083.5 45191.5 41280 42185.5 40848 46177.5 43471 51279.5 56530.5 59970 48401.5 53726 41894.5 44937 46518 52720 81003.5 59180.5 55274 53758.5 57563 48546 44463.5 44312 62916 44374 34922 58624.5 42506 47682 36623.5 51429.5 42230 52636.5 54814 50245 68188.5 29218.5 29078 27764.5 25604.5 27546.5 27885.5 27623 27725 28303 30846.5 Pentonic acid 194252.5 260348 375863.5 276426 169944 315811.5 242306 155413 215311.5 164617.5 234391.5 174083.5 226809 193331 196368.5 231310.5 173858.5 274939.5 222030.5 203515.5 198574.5 301102 186740.5 485700 179773 196790 159626 209885.5 224828 310860 231826.5 200163.5 207325.5 314980.5 178057 170507 167203.5 200096 220894.5 149816 170225.5 188963.5 165892.5 234984 166857 139317.5 127781 237583 232857 151340.5 229451.5 203993 202682 151246 231724 239582 232321.5 284903 188758 165254 321996.5 235978 199761 114667 112691 114228 109926 113599 114134 112186 110186 110672 114245.5 S-Propyl 1-propanesulfinothioate 194252.5 260348 375863.5 276426 169944 315811.5 242306 155413 215311.5 164617.5 234391.5 174083.5 226809 193331 196368.5 231310.5 173858.5 274939.5 222030.5 203515.5 198574.5 301102 186740.5 485700 179773 196790 159626 209885.5 224828 310860 231826.5 200163.5 207325.5 314980.5 178057 170507 167203.5 200096 220894.5 149816 170225.5 188963.5 165892.5 234984 166857 139317.5 127781 237583 232857 151340.5 229451.5 203993 202682 151246 231724 239582 232321.5 284903 188758 165254 321996.5 235978 199761 114667 112691 114228 109926 113599 114134 112186 110186 110672 114245.5 3-(3-Hydroxyphenyl)propanoic acid 270310 287206 371951.5 268133 255308.5 341038 287970 267927.5 269744.5 260922 303720 247327.5 318968.5 232416 523998 286400 238227 275407.5 284375 253105 232212.5 322044.5 286782 362707 345802 268556 264624 291893 279089.5 332709 249842 268349.5 280627.5 281516 251627 267045.5 233418 276717 259728 243736.5 250354 271829.5 251818.5 432026 261727 245009.5 216816 293741 311458.5 233749.5 273510.5 260982.5 327941.5 250644 285131.5 342422 331565.5 299402 242196 342455.5 297948.5 270855 269127 229314.5 198578.5 219580.5 204883.5 208260 224164.5 227195 213439 210489.5 283652.5 3-(4-Methyl-3-pentenyl)thiophene 194623 197523.5 200373.5 190933 201125.5 206732 221183.5 205964 201550.5 200587 171112 181288 200280 180780 230985 211894 203493.5 203860.5 222287 183450 192401 196394 183044.5 171101 196946 189943 204744 274012.5 203450.5 186901 210477 185814 217886 181210.5 207667 214200 199355.5 210405.5 197653.5 216699.5 190471 206212 186681 196773 202814 224342 165023 208290 220255.5 186736.5 218067 201227.5 194801.5 204870.5 172203.5 188543 185653.5 200185 189334.5 185569.5 193132 217435.5 192553 164382 158382.5 160321 161616 157286 158078 160645 158453 170739.5 165196 (-)-Nopol 8313.5 9532.5 10306 8734 8893.5 9858.5 10492 9773 8693.5 8891 10454.5 10575 10761.5 10284.5 9014 9787 8715 10519.5 9435 10233 9653.5 10348.5 12028.5 10230.5 11792.5 11996.5 10801 10288.5 12013.5 11502 9644 9604 12834.5 12384 14017.5 12830.5 12051.5 10554 11410 12771 10156 10428.5 10693 10513 11452.5 11149 8855 9263 12238.5 9049.5 9489.5 8015.5 10637.5 9007 10058 10347 10445 9476 10673 10977 9129.5 10847 11552.5 15997.5 15262 15560.5 15830.5 16241 17927 17391 16962 15924.5 15374 (R)-1,3-Octanediol 8313.5 9532.5 10306 8734 8893.5 9858.5 10492 9773 8693.5 8891 10454.5 10575 10761.5 10284.5 9014 9787 8715 10519.5 9435 10233 9653.5 10348.5 12028.5 10230.5 11792.5 11996.5 10801 10288.5 12013.5 11502 9644 9604 12834.5 12384 14017.5 12830.5 12051.5 10554 11410 12771 10156 10428.5 10693 10513 11452.5 11149 8855 9263 12238.5 9049.5 9489.5 8015.5 10637.5 9007 10058 10347 10445 9476 10673 10977 9129.5 10847 11552.5 15997.5 15262 15560.5 15830.5 16241 17927 17391 16962 15924.5 15374 Homocysteinesulfinic acid 52108.5 50346 50809.5 40854.5 44556 44953 49110.5 47917.5 45769.5 44442 44474.5 42551 43040 53124 66898.5 43454 53699 50138 52397.5 54993 42386 39315 37570.5 61052.5 44660 43784 49169 66911 50510 62810.5 49680 44420.5 41063 37760 41182 51772 44398 39907 43641 41915 41036 50647.5 53840.5 50569.5 45412.5 43234.5 42296.5 43117 42368 49399.5 47617 44802.5 43227 44302 44538.5 55512 44195.5 45142.5 43351 38463.5 44660.5 48310.5 51160.5 71751.5 66909.5 76391 67284 82204 73308 83234.5 73070.5 74906.5 102098.5 Pyridoxal 35698.5 33926 43209 43985 34950.5 35910 33963.5 34240 82314 41106 38521 38566 34623.5 36822.5 34765.5 35667 34346 34583.5 37652.5 34006 42365 35067.5 34440.5 36765.5 34185 36627.5 33153.5 36947 34645 48207 35438.5 34463 36351 48880 38049.5 34395.5 34592 35443 35345.5 34174.5 33120 35429 35845 35020.5 33388.5 56694 44560 35626.5 36904.5 33260.5 34369 35628.5 32922.5 36372 35023 39128 35537 37292 34087.5 35417.5 36071.5 36813.5 35091 34336.5 34322.5 34004.5 34810 34638 33321 34972 34188 34029 34948 Ethionamide 35698.5 33926 43209 43985 34950.5 35910 33963.5 34240 82314 41106 38521 38566 34623.5 36822.5 34765.5 35667 34346 34583.5 37652.5 34006 42365 35067.5 34440.5 36765.5 34185 36627.5 33153.5 36947 34645 48207 35438.5 34463 36351 48880 38049.5 34395.5 34592 35443 35345.5 34174.5 33120 35429 35845 35020.5 33388.5 56694 44560 35626.5 36904.5 33260.5 34369 35628.5 32922.5 36372 35023 39128 35537 37292 34087.5 35417.5 36071.5 36813.5 35091 34336.5 34322.5 34004.5 34810 34638 33321 34972 34188 34029 34948 3-Methoxytyramine 13199 12958.5 14149.5 12072.5 12557 14443.5 13747 13091 13312 13766.5 11698.5 12290.5 14043.5 13421.5 15174 13399 13772 12793.5 13450 13605.5 14741 13078.5 12808 12640.5 12564 13782 13909 13474.5 14052.5 13453.5 12802 13606 13788 14946.5 13694 14442 13944 14538.5 12904.5 14112 13397 13052.5 14202.5 13889 13506.5 12626 12801.5 13263 12681.5 12434 13568 13291.5 12282.5 13527.5 13193.5 14076 11812.5 13831 13338.5 14068 14676 13302 13928.5 12031 10398 11767 11133 12090 14350.5 13143 13034 13043.5 11147 Myrtine 2291 2416.5 2398 2159.5 2337 2635.5 2603.5 2463.5 2540.5 2644 2556 2591 2468.5 2462 2573 2498 2574.5 2430 2652.5 2426.5 2626 2452.5 2555.5 2382.5 2641 2933.5 2396 2684.5 2428.5 2691.5 2974 2627 2407.5 2872 3615 3334.5 2702 2914 2789.5 2683 2599 2914.5 2469 2328.5 2373.5 2348 2835.5 2606.5 2912 2419.5 2394 2457.5 2537.5 2596 2451 2500 2631.5 2547.5 2354.5 2763.5 2115 2518.5 2393.5 2911.5 2554 2818.5 2573.5 3128.5 3196 2771.5 3317.5 3074.5 2511.5 Phosphoenolpyruvate 5653.5 5798.5 5198.5 5478 5505 5760 6000.5 5853.5 6202.5 5582 5013.5 6026 6094.5 6449 6043 5665.5 5962 6168 6096 5717.5 5625 5223 5069 5344 5527 5105 5436.5 6467 6056 6361 6691 5187.5 6285 4920.5 5108 5912 5961.5 5522 5581 5665 4975.5 5748 5063 6228 5536.5 5583 6090 5668 5298.5 5376.5 5445.5 5574 5062.5 5819.5 5668 5216.5 5346.5 6247.5 5451 5656.5 6900 5500.5 6492 7125.5 6082 7174.5 5718.5 6895.5 6570 6357.5 6647.5 6139 6563 C10:2 36360 36764 29436.5 38109 28791 30563.5 38364.5 37107.5 31415.5 32503.5 30747 33573.5 27936.5 35442.5 31082.5 31102.5 32892.5 31028.5 31940 33067.5 31057.5 30244 30597 35355.5 34954.5 30350 35790 31833 35504 43420.5 34630 31174 32111 27203 32351.5 33120 38984.5 42558.5 30067.5 29910.5 32278.5 40284 29116.5 36974 32904.5 28188 28561 30606 85221.5 54089 32732 35496.5 28147 27373 59553.5 67543.5 121660 31498 30194.5 33380 178056.5 35370 36414 23360.5 23626.5 22827 23208 22558 23037 24274 22727 24100.5 23467 10-Undecenal 17253.5 18322 14572 14985.5 14737.5 15328.5 17180.5 17708 16643 15126 15320.5 15489.5 14220 17611.5 15584.5 15830 17132 15868 16865 17574 15262.5 14571 14496.5 18225 16626.5 13823.5 17039.5 18000 17138.5 20571.5 17753.5 15934 14846.5 14288.5 14884.5 16172 16270 13827.5 15478 15243.5 14724.5 18158.5 14744.5 18180.5 16520.5 15200.5 14223 16040 16953 19291.5 16822.5 16603 14749 14727 17040.5 17598 17919.5 16052.5 15548 13770.5 17818.5 17842 17484.5 13016 12809 12078.5 12700.5 12513.5 12495 13392.5 12895 13826.5 13193.5 Cysteic acid 7779.5 8285.5 6882.5 5813 6818 7080.5 7585 8503 8136 8402 7323.5 6721.5 7085.5 8369 8132 7078 6605.5 7713.5 7795.5 7086.5 7132.5 7361.5 5806 8065.5 7911.5 6928 7105.5 9085 7320 9076.5 9494 6613 6339 5937.5 6377.5 7122 7919 6560 7094 6393 7417.5 7856.5 6577.5 7922 7673 7411 7506 7430 7010.5 7748.5 6951.5 7276 6513 7424 7411 8009 6647 6944 7294 7259.5 7205.5 9090 8832 5291.5 6036 5571 5750.5 6815.5 5541 5916 5813 4945.5 7647 Glyphosate 8651 8122.5 8010 7383 7360.5 7963.5 7385 7672 8024.5 7207 7491 7771 7222 7921.5 7650.5 7872 7052 7154.5 8419 7644 8918 6606 6026 9514 7621 6459 7627.5 8589 7301 9009 8019 7145.5 6693 6754.5 7366 7449 7963 6128 8832.5 6872.5 6829 7569.5 7352.5 8118.5 7411 6879.5 7815 7827.5 7415.5 8308.5 7698.5 7492.5 6764 7062 7863 7961 7897 7880 7690 6534 7605.5 8094 8546 5431 5446.5 5979.5 5283.5 5872 5280 5757.5 4776 5722 5678 Phosphodimethylethanolamine 104350.5 100898.5 98343 86200.5 95361 96278 97948 100673.5 91902 102515.5 92050.5 92455 88926.5 103519 89345 89863.5 105065.5 96471 102881 103216 92441 91729.5 82217 106893.5 103966.5 86737 96277 108071 95817 106281 94983 90684.5 82643 80105 80805.5 88459.5 96672.5 77394.5 87961 89658 81289.5 95845 90897.5 274926.5 94012 127055 107602.5 94923.5 97030 101511.5 97353.5 96140 88378.5 96101 97398 107620 92823 103298 96408.5 81747.5 92109 111244.5 104512.5 67350.5 67272 73120.5 64495.5 68493.5 65926 66297 66163 67895.5 67725 Pyridoxine 36210 36264.5 31628.5 32744 33242 34323.5 32700.5 38459 35288.5 36176 32271.5 33067.5 34941 35794.5 33548 34210.5 39670 35096 37824.5 34791 36041 32594 32668 38143.5 37142.5 34091 34469.5 35070 33995 37677.5 35154 31322.5 30827 31744 30142.5 33254 33492 29511 33216 33243.5 30070 33546.5 32584.5 46454 31464.5 43515 33019 32566.5 33408.5 36125.5 34013.5 34344.5 30932.5 31093.5 34542.5 35988 30284.5 36494 32481.5 33116 32482 39647.5 37667 23959 28266.5 23924.5 24182 25675.5 24046.5 23335 24627 24606.5 27977 Methyl-His 60777 50067.5 47307.5 68259 44065.5 56202.5 43796 51152.5 110118 51771.5 48750.5 72154.5 53045 65590.5 48348.5 52049.5 48193.5 49284.5 49289 48223.5 53427 124627 54615.5 196482 53813.5 109627 157248.5 149317.5 52956 78004.5 108111 84815.5 50652 47806 44517.5 194622.5 67669 43686 59986 56204.5 84458.5 56290.5 46181 76021.5 95443.5 55381 50053 63815.5 58478.5 113575.5 175402.5 140788.5 59756.5 50565.5 47139 47780 59637 51703.5 62132.5 43679.5 49213 135680 130714 69612 66376 59919.5 65792 63173 68611.5 61260.5 63987.5 76661.5 66858 4-Butyl-5-ethylthiazole 18954.5 16089.5 15325 19938.5 13838.5 16330.5 14077 16476 30979.5 18112.5 15466.5 19976 16345 18876 17647.5 18122.5 16309 16118.5 16984 15453 16283 30564 15673.5 46505 16915 28987.5 38186 38020 16189 22084.5 29210 23168.5 15424 14464 13508.5 47566 18713.5 13729.5 17857 16756.5 23557 16648.5 14532 22315 24791 16629.5 16200.5 20806.5 17969 31119.5 42753 37771 17826.5 14845.5 14836 16071.5 18056.5 16366 18253.5 13936.5 16746.5 34885 33403 19328.5 18386.5 16907 18009 18100 18721 18046.5 18208.5 22059 18262 Pyridoxaminium(1+) 11406.5 10100 9110.5 12500 8866 10550.5 8923.5 10360 17625.5 10230.5 9139.5 12615 9939 12152.5 9864 11204.5 9477.5 9644 9609 9682 10388 19684.5 9773 30082 10273 17385.5 23359 23283.5 10425 14251 17766.5 14369 9437.5 8717.5 8624 28478.5 11937.5 8426.5 10923 9978 14428.5 10836 8857 14196.5 15384.5 10525.5 9568 11756 10952.5 19092 26726.5 22000.5 10751.5 9692 9944.5 9425 11050.5 10117 11507.5 8648 9959 21760 20902 11791 11466.5 10271.5 11201.5 10924.5 11903 10866.5 11179 13229 11292.5 2,4,6,8-Tridecatetrayne 11406.5 10100 9110.5 12500 8866 10550.5 8923.5 10360 17625.5 10230.5 9139.5 12615 9939 12152.5 9864 11204.5 9477.5 9644 9609 9682 10388 19684.5 9773 30082 10273 17385.5 23359 23283.5 10425 14251 17766.5 14369 9437.5 8717.5 8624 28478.5 11937.5 8426.5 10923 9978 14428.5 10836 8857 14196.5 15384.5 10525.5 9568 11756 10952.5 19092 26726.5 22000.5 10751.5 9692 9944.5 9425 11050.5 10117 11507.5 8648 9959 21760 20902 11791 11466.5 10271.5 11201.5 10924.5 11903 10866.5 11179 13229 11292.5 Homoarecoline 15074 14737 13666.5 15099.5 13143 14794 13756.5 14501 17611 14525.5 14116 15862 13854 15557.5 13813 14216 14777 14062.5 14858 14390.5 14688 17859.5 13757 22329.5 14804 16823 18718.5 19723.5 14626 16298 18242.5 15045.5 13750 13293 13245 21143 14944 13119 13963.5 13842 14943 13952 13956.5 16254.5 16384 14577.5 14426 15595.5 14886 18508.5 20872.5 20702.5 14584.5 15515 14499.5 14774.5 14794.5 14791 16475 13793.5 14891 18511.5 17534.5 34563.5 38720 39798.5 34458 32587.5 39605 45560.5 43178 44731.5 34543 Glycerone sulfate 11582.5 14136 16105.5 10203 11687.5 12134 14497 11307.5 17643 16797 10728.5 14563.5 19833.5 10505 12862 11879.5 12385.5 18160.5 12837 11381 11359.5 11095 10584 11645.5 12867 12453.5 17385.5 16889.5 11456 11528.5 12378 10632 11527 17744 17745 11194 11735 10966.5 10994 12641.5 10069 11665 12412 12747 16713 12671 11241.5 10929 15605 9802.5 10150.5 9550 9853.5 11406 12472.5 10274.5 11498.5 12266.5 21009.5 10977.5 13598.5 19183.5 16761.5 10280 16767 10249.5 10726.5 10678 11376.5 9894 9380 10218 11873 Gallic acid 30313.5 31445 32341.5 24980 33448 31535.5 30019.5 29138.5 30500 29400.5 32205.5 27357 34383 27481 35382 36593.5 36351.5 30887.5 33318.5 30109 26475.5 31297.5 25741 44699.5 28064.5 28287 29674.5 32113.5 28384 32802 29102.5 28364.5 27212 27528.5 29248 24558 32406 34755 27005.5 29283.5 27749 27451 28130 29753 26918 25778.5 31543 30377 31897 30699 26588 26732.5 31746.5 29160 28235.5 26176 27520 28866 28189.5 31949.5 29302.5 31441 29981.5 35422.5 30984.5 32449 34556 40738.5 33718.5 34455 33539 35419.5 40801.5 Benzyl methyl disulfide 30313.5 31445 32341.5 24980 33448 31535.5 30019.5 29138.5 30500 29400.5 32205.5 27357 34383 27481 35382 36593.5 36351.5 30887.5 33318.5 30109 26475.5 31297.5 25741 44699.5 28064.5 28287 29674.5 32113.5 28384 32802 29102.5 28364.5 27212 27528.5 29248 24558 32406 34755 27005.5 29283.5 27749 27451 28130 29753 26918 25778.5 31543 30377 31897 30699 26588 26732.5 31746.5 29160 28235.5 26176 27520 28866 28189.5 31949.5 29302.5 31441 29981.5 35422.5 30984.5 32449 34556 40738.5 33718.5 34455 33539 35419.5 40801.5 2-(2-Thienyl)furan 30313.5 31445 32341.5 24980 33448 31535.5 30019.5 29138.5 30500 29400.5 32205.5 27357 34383 27481 35382 36593.5 36351.5 30887.5 33318.5 30109 26475.5 31297.5 25741 44699.5 28064.5 28287 29674.5 32113.5 28384 32802 29102.5 28364.5 27212 27528.5 29248 24558 32406 34755 27005.5 29283.5 27749 27451 28130 29753 26918 25778.5 31543 30377 31897 30699 26588 26732.5 31746.5 29160 28235.5 26176 27520 28866 28189.5 31949.5 29302.5 31441 29981.5 35422.5 30984.5 32449 34556 40738.5 33718.5 34455 33539 35419.5 40801.5 Methyl beta-naphthyl ketone 36255.5 26871 28649 32576 29115.5 35009 28959 29948 38460 33562.5 31769.5 32227.5 30013.5 31284.5 28043 30928.5 29520.5 30265 39323 29202.5 33039.5 34394 27284.5 53390.5 31537.5 28982.5 38853.5 40899 29084.5 38538.5 27566.5 30774.5 27056 29103 29546 32705.5 30017 27897.5 31885 32164 31644 34128.5 28581.5 44020.5 33696 31843.5 29344.5 37489.5 37889 45253 32731 49565 38629 40293.5 33985.5 38150 46493 33820 31438 28925.5 26981 33890.5 31545.5 26429.5 26727.5 26407.5 27910.5 27211.5 25262 25237.5 26114.5 27185 28259.5 1,4-Ipomeadiol 26343 24254.5 22941 24524 21854 23871.5 23239 22690 27565 30203 22178.5 23237 21741.5 24890.5 26274 25203 22205 25212.5 24539.5 23614 27929.5 24476.5 24517.5 30952 25566 24957 25920 25659.5 29523 24868 27684 24302.5 23809 25628 22787 26659.5 25349.5 23561.5 22570 24448.5 23119.5 23396.5 22598 24567 22973 21065 22576.5 23473 23202 25434 25188.5 25348.5 23094 28400.5 24100 25294.5 24261 23474 23665 24234 23263.5 25151.5 24364.5 52379 60964 61522.5 57780 54934 59254.5 70266.5 62429.5 65573 52895 Levetiracetam 29723 29129 30258.5 29159 29115.5 30691 29020 28000 31501 31240.5 29198 28762 27755 30218.5 29614 29446 29756 29919 31221.5 28940 30428.5 31409.5 29650.5 33125.5 29919 31046 31659 31673 31506.5 29034 30766.5 29212 29215 29847.5 29749.5 33427.5 29862 30138 30529 29080.5 28842 30719 29732.5 30378.5 29285.5 27911.5 28964.5 29526.5 29203.5 30591.5 33169.5 31624.5 29195.5 30854 30882 30469.5 30510 29314 29868.5 30321.5 28767.5 30060 29284.5 35763 36372 36911.5 37199.5 35860 38255 39713.5 37520.5 38880 34825 C10:1 48928.5 33328.5 34919 35684 26977.5 37658.5 29927 40472.5 43180.5 45412.5 46723 34794.5 36902.5 35724.5 38724.5 41074 31947 36283.5 38580 37236.5 32944 41368.5 39266 45007 38810.5 33316 33803 33247 37442.5 42948 30839 40198 32444.5 41094 32853 30183.5 44064.5 31487.5 33279.5 32107.5 30651 31913.5 37999 38888 39199 26868 35101.5 30030 40272 39030 29685 38031.5 38167.5 28462 31638 29244.5 40460 35885.5 34487.5 44658 38101.5 31602 38900.5 26555 28765.5 25940.5 26407.5 26684 28171.5 28525 27055 27552.5 28478 Metronidazole 13511.5 15526 13720.5 12906.5 13850.5 13504 13697 13208.5 12942 14414 12905 12951 12876.5 18944.5 18179 12813 16006.5 14386 14084 12065.5 13076.5 13262.5 12197.5 19523.5 13427 15767 13134.5 15946 13424.5 14079 14507.5 13346 14040.5 12789 12280.5 13384.5 14296 14149 13770 13261 11803 12538 28438.5 21202 14377 16485 44613 11659.5 12089 12898.5 13844 12134 13862 15938 14563.5 12587.5 11948.5 13450.5 14166 16670 11895 13094.5 13403.5 11949 10535 11985.5 12509 10415.5 11464 10673.5 11568 12785.5 10405 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 5751.5 5744.5 5372.5 5741 5327.5 5477.5 5236 5181 5543.5 5434.5 5298 5506.5 5276.5 5527 6171 5318.5 5325 5612 5497 5457 5592 5463 5301.5 5572 5399.5 5597 5620.5 5748 5817 5380.5 6134 5697.5 5812.5 5072 5881.5 6013 5358 5860 5412.5 5461 5537.5 4974 5911.5 5358 5391.5 5066 5607.5 6204 5429.5 5598 5915.5 5485.5 5638.5 5621 5827 5591 5540 5171.5 4840 5045 5096.5 5485 5317 6144 5758 5673 5817.5 5699.5 6644 6204 6121.5 5706 5462.5 Glycerol 3-phosphate 34048 35403.5 36822.5 34665 36347 33675 31897.5 41021.5 37465.5 33891 34794 36196 35430.5 37256.5 33688.5 36746.5 35701 35528.5 36123.5 33417.5 38267.5 36685 33354.5 35986 35744 37638.5 34611 35962 34078.5 32724 47571 33931.5 36125 34600.5 37719.5 37007.5 43282.5 34890 34342.5 36895 35973.5 35428.5 36932 31612.5 35655.5 35312.5 36168 37226.5 34150 37520 36375.5 36293.5 32948 36159 36939.5 36198.5 33786 33722 35817 34500 33959 35603.5 38112 101127 111172.5 118499 105224 103071 96580.5 99430.5 104134.5 89530 111138 Hydantoin-5-propionic acid 22984.5 25787.5 24474.5 20445 25005.5 24201 25398 23476 25084.5 25610.5 23915.5 22678.5 24633.5 26785.5 23604 26933 26255.5 23079 26176.5 19756 25052.5 22490.5 21292.5 23812.5 29415.5 26121 25594.5 31633.5 26386.5 21421.5 25677 21403 24241.5 20805 25487 21988.5 24700 24835.5 24060 27048 23259.5 24804.5 20722 26757 28475.5 31217.5 25801.5 23974 28905.5 26871 27301.5 29041 25351 22070.5 28213 24543 23476.5 25446.5 24223 24200 25442.5 25774 27133 19119.5 19268.5 18478 18550.5 20419 19247.5 19236.5 18652.5 19153.5 20021 3-Acetyl-2,7-naphthyridine 10022.5 9556.5 10014 9163 10040 9918 10547 9947.5 10635 10181.5 9836.5 9545 10744 14091.5 10864 11044.5 10092.5 10103.5 10340.5 9583 9744.5 9458 9620 10244.5 10784 11462.5 10343.5 10967 10670 10784.5 10252.5 9227.5 10190 9708 10506 10226.5 11078 10502.5 10220.5 11101.5 9982.5 9942.5 9920.5 10834.5 11058 10510.5 10302.5 10523 10290 9519.5 10167.5 10137.5 10228.5 37039 11493 9890.5 9767.5 10623 10339.5 10528.5 10577.5 10135 10854 20303 16577.5 21910.5 14091 19260.5 14210.5 19844 18205 13098 20101 Glycylproline 36252 32976.5 33238.5 33082 33410.5 36580 33416.5 30131 36014.5 33189 31063.5 32983.5 43489 35376 33927.5 37802.5 39834 36406.5 44108.5 30904 42590.5 38093.5 31991.5 31793 35859.5 34358 32997 38728.5 41162.5 32551 40045 33334.5 36669 35696 37302 33495 36535.5 35677.5 34676 40171.5 31155.5 33682 33050 39346.5 31855 35085.5 33298 36066 35653 31902.5 36266.5 36051.5 32596.5 41415 38079.5 36740 31441.5 45536.5 36462.5 33848 33597 33361 36439 36443 38676 37989.5 39251.5 36657 36802 40162.5 37745.5 41330.5 38402 Tetrahydrofurfuryl butyrate 91059.5 89591.5 83937.5 84511.5 85311 89445.5 89820.5 84779.5 87349.5 95655 85318 88717 86792 83870 164837.5 92748.5 97459.5 91473 90387.5 84631.5 94516 87414 87568 80686.5 88793 89240 82902 81811 89821 85785 87702.5 90069.5 91012 95500 92425 88758 87195.5 97233 89165 89703.5 92515 92689 95275 87322.5 90756 89217.5 81520.5 89790.5 87589.5 88013.5 89880.5 90953 78858.5 107950 84136.5 85175.5 91415.5 85674 90746 86604.5 87967 90994 88881 197447.5 215987 210375.5 193305 186914.5 209568 247224 219320.5 229870 184497.5 Decanoic acid (FA10:0) 331756 143239.5 255353.5 142513.5 116508.5 224733 496313 1201414 282810 139168.5 159406 149891.5 161010.5 159953.5 142245.5 170969.5 114960.5 160088 211866 143406.5 134710.5 149197 179154.5 279049 164347 122717.5 96521 447672 129729.5 196729 116732.5 171578 139340 205450.5 129986 121038 165373 183870 146533.5 162627 97150.5 118495 306581.5 125729.5 183838.5 94471 138900.5 111195 194844 117716 107081.5 108821.5 136452 206408.5 157449.5 95502 155343.5 167883 114972 151276.5 103148.5 127757 196688 93556.5 126321.5 96859 106456 105493 94594 98297 100655.5 95567.5 114519 2-Quinolinecarboxylic acid 17726.5 16506 19046.5 17143 18312 18979.5 14480.5 18683.5 20718.5 16926.5 16737.5 18835.5 16137 19588.5 23285.5 18057 17627 16996.5 19828.5 15073 19107 14465.5 16783.5 15549 15720.5 16724 17636 21185.5 17170.5 15897.5 16356.5 14470 17569.5 15209 16030.5 16768 15100.5 16613.5 14910.5 21672.5 17938 16186.5 17040 16368 19999 16962.5 15311.5 18800 16029.5 16053.5 14902 17795.5 16278.5 18859.5 17740 15606.5 16377 17557 18377 16891 15692 17645 16901 18207.5 14968 17748 16920.5 16850.5 17249 18083 19228.5 17201.5 15808 Acetyl-Glu-semialdehyde 23940.5 23636 25167 24071 23299 27666 23495 28810.5 25287.5 26035.5 22026.5 23531 25217 24440 27133.5 23682.5 25422 24753 24144 21802 23494.5 22899.5 22982.5 26749.5 23242 24892 22739.5 26222 23928.5 24044.5 25494 22075 24928 25700.5 22883 27172 22912 24032 23167.5 22985 23463 23365.5 22292.5 22639.5 22282.5 22627 20758.5 22461.5 21560.5 23295 29977 24745.5 22088.5 28221.5 23673.5 24105 22130.5 24189 22978 23093.5 22814 24629.5 22712.5 26370 25026 28961.5 23257.5 25604 23864 27562.5 23406 25660 28309.5 Acetyl-Leu 43280 41674.5 42366.5 41905.5 42358 41544 44619 42616.5 41547 41869.5 39501 41720.5 47185 42398 40790 43652 46508 43138.5 45548.5 40150 43252 39045.5 39894 45137 43876.5 42666.5 42818.5 46930.5 43583.5 42224 42557 45379 40359.5 40341.5 43238 40939 40753.5 39256.5 41926 42736 41239.5 42497 41333 40015 43424.5 43454 41496.5 45444.5 45311.5 42178.5 45456 46692.5 44910.5 45346.5 41468.5 39897.5 40327.5 44716 44014 41554 39602.5 46272.5 43492 74774.5 89107.5 76550.5 86542 90180.5 96954 83364 72872.5 89557 91138.5 Indospicine 25752 20907.5 21486.5 20869 23301.5 23767.5 21834.5 20551 22905.5 21532 21041.5 21619 21557.5 20994 31178.5 22763 24093 21956.5 23483 22460 23028 20017 21397.5 22633.5 22792 21413 22139 23265 22943 24385.5 21206 23849 23448 21964.5 23690 23734.5 22884.5 21177 21412.5 22843 23048.5 24627.5 23086 20723 22136 21873.5 20307 23528 22297.5 21191.5 22675 24610 22941 24699 23176 20360.5 20739 22783 21702 20510 21853.5 22470.5 21414.5 36454 40854.5 38640 38129 39849 41700.5 41427.5 36282 43545 39501.5 Phenol sulfate 1213971.5 937073.5 764200 667335.5 740958 639630 612031.5 1427781 578379 763997.5 628676.5 877804 1017089 749872 1361912 860371 8541726 2701378 1177650.5 2228800.5 1204842 603739 651069.5 2816569.5 751928 1803266.5 761065.5 886450.5 597384 1809798.5 617603 1545645.5 611038 654288 625783 699347 747343 597149 671279 707937 769316.5 769836 542279 722301.5 3081059.5 612429 740013.5 773714 3060043.5 772433.5 686365 1078026 1187005.5 1833677.5 1963992.5 790061 788109.5 1473689.5 777392.5 982322 660844 1292780 2395120 867279 810271 982729 658525 699498.5 679704.5 929337 846761.5 811575 641448 Formimino-Glu 28439.5 26614.5 25960.5 25498.5 25618 26125.5 26038.5 29686.5 27585.5 25327 20486 26976.5 26998 25769 30877 26664 108917 38789.5 32298.5 32258 29560.5 25246 24111.5 42914 27010.5 30617.5 24091 27084.5 27938.5 31548.5 24771.5 27910.5 23603.5 25487 22462 26447.5 28814.5 25088 24266 25337 24195.5 26072 25450.5 27779.5 40440.5 24556 21256.5 26352.5 41475 24714.5 29120.5 31877.5 28107 36098.5 36077 27837.5 23360.5 30959.5 26640.5 28801.5 22336 30577.5 35292 30465 29351 31315 30112.5 28469 26905 32547 28646 30025.5 30016.5 Suberic acid 140878 141705 144274 135882.5 137941.5 144659.5 146532 142459 145434 146223.5 134407.5 143764.5 141038.5 136891 139624.5 144829 179473.5 150896.5 144946.5 143758 144298.5 138389.5 137963.5 140005.5 140865.5 139018.5 137027.5 140525 137740 137100.5 138130.5 144423 140949 138052 139332 138046.5 138332.5 141523 137758 144750.5 140566 142058 158116.5 147861 149863.5 143339 142742 144545 150328 146955 148822 152650.5 134379.5 243295 144986 140768 141363.5 147660.5 145310.5 140516 140195.5 146594.5 147630.5 370145.5 408538.5 428675.5 363645.5 353870 402755 449325 423644.5 445816.5 332425 Arginine 787089 890313.5 896197.5 854642 1011251.5 828677 1344828 987235 1127415 1011779.5 797382 768108 936552 713392 844539 1137027 923828 815410.5 1118475 855243.5 1063221 849104.5 864030 719369 888883.5 875060 924148 1235813.5 1013846 801772.5 1071737.5 870438.5 864506 826467 815946 1038232.5 837151 899677 877765 807560 857287 785402 725592 715439 919386.5 850779 900685 710933.5 809924 921069 1211930 950231.5 840902 955122 1124430.5 859440.5 766585 735773 663461.5 732655 807129 969990.5 1030871 1058864.5 990496.5 1010048.5 982372.5 994570 1110376.5 957084 981598 1160321 937358.5 Acetyl-Asp 56048.5 62937 53040.5 51368.5 54968.5 62127 54940 62298 62130 54749.5 47004 56303 51069.5 55908.5 54217 60871.5 68633 64406.5 59187.5 56651 55207 47927 52641 49878.5 66481 57939 64624 62972 59873.5 51920 52566.5 50942.5 53683 50285 54251 55425.5 55663.5 52760.5 55806.5 64780 55634.5 54446.5 53028.5 56528.5 65819 60807 49133 52659 56230.5 56571 65410.5 61570.5 55703 61673 53500.5 50468 53055.5 55603.5 51263 54759 53969 70898.5 59136 51607 44889 425245.5 45001.5 58056.5 47559 48706.5 50637.5 46899 53527.5 Calystegin B2 33197 32619.5 31003 31416.5 31749.5 38882 34372.5 31560.5 34288 31981.5 29424.5 32628.5 34205.5 34543 37961.5 32403 38478.5 81062 34583 32824 32802.5 30205.5 29588.5 44904.5 34568.5 36714.5 32345.5 35102 32926.5 36043.5 29621.5 31697 31559.5 31108.5 34494.5 33365.5 33261 32448 30844 33647.5 30624.5 31457 30261.5 30040.5 32690 30892 29497.5 31449.5 32290.5 31424.5 35169 31549.5 31099.5 31628.5 33896 31087 31879.5 33237.5 30364 32931.5 31930 34448.5 35847 30926 29378 37453 32226 29978.5 31383 31502 29380 31770 30411.5 Citrulline 69360.5 90802.5 101232.5 88948 84732.5 78318.5 76476.5 78852 86463 65615 80312 76757.5 80602.5 89549 84423 86903.5 90703 103899 77729.5 87575 84129.5 73929 69365.5 86439 75561 72850.5 84552 85020 73496 69491.5 87281.5 80574 80479 63271 71236.5 63820.5 76758.5 66166.5 73715 85777.5 82738 73321 75974.5 67242.5 74920.5 78588.5 75637.5 82531.5 62675 87258 97807 81580 85193 75153.5 90961.5 60826.5 72525.5 58118.5 71324 79713.5 66215 103545 82111 125769 111959.5 124405.5 121171.5 112118.5 124007.5 113129.5 121610.5 129859 107414 Hexuronic acid; Ascorbate 1825260.5 7506065 1363636.5 1169318.5 1410074 2021738 2682758 3538873.5 2194567 2384365.5 1823599 2016456 1401187.5 843137 824839 3113219 2858938.5 2439381 3141700.5 1419671.5 1864015.5 1002984 1267083 1649801.5 3239135.5 1688853.5 1503501.5 1715491.5 1213234.5 961257 1233811 2848315 1568570 2831938.5 1179970 909676.5 1746067.5 1308330.5 1058520.5 1125072 1312802 1077954 4211210 789615 3129520.5 1403975 2333551 1141376.5 3281239.5 2748499 1494747.5 2279407.5 1198749 1320154.5 2286371.5 2353918.5 1914113 838729 2038482 2602655.5 4264954.5 1541670.5 1907336.5 804990 905730 1131163.5 911928.5 918977 893884.5 838271.5 776148 990407.5 935179 3-Propylmalate 70325.5 309097 54933 52564 54328 112391 99574 114885.5 77655.5 78319 62973.5 69632.5 56399.5 48011 45986.5 113738.5 92425 85052 108307.5 55351 69954.5 48752.5 53964.5 92190 110756 92774.5 56017.5 64056 51869.5 52541.5 53502.5 109121 62963.5 104194 61265 55663.5 65362.5 58265.5 50680 54232 55774 53174 136420 47388 102013.5 52678.5 74518 48999.5 108242 91327.5 59957 77377 50889.5 54219.5 82591 87346 69787.5 49447.5 76870 97125 155614 57978.5 72300 47401 45947.5 56899.5 49069.5 46918 51565.5 47229.5 49668.5 50584.5 46055.5 Ala-Ser 80283 148263 69963 55639.5 74912.5 68089.5 86314 81057.5 73129 90115 76482.5 89281 88463.5 57067 64466 92558.5 87974.5 93280 90691 56571 84010.5 68502.5 72502.5 72475 80433.5 68919 74376 72290 75167.5 66485 59910 80757.5 66579.5 72936.5 66400.5 58689 55695 71913 62070 57210 61630.5 59584 70173.5 82890 81394.5 70087.5 61097.5 65720.5 91956.5 70794.5 74466 77114.5 75981 63671.5 70969.5 76115.5 59633.5 60449.5 70539.5 85816 105137 75591.5 73958.5 41528 41700.5 44008 42439.5 41873.5 41032 41699.5 41364 41882 41841 Brassicanal A 17283 21260.5 18691 17897 20192.5 22153.5 20687 28967 21367.5 16484.5 19177 19431 15936.5 17408 26269.5 21738 21673.5 20674.5 22771 19867 19935 15791 20279 16356.5 24965.5 20539.5 24387.5 21105.5 20342.5 18648.5 18868.5 18009 19263.5 21726 17366.5 25067 21019.5 17914 21810.5 22708.5 19486 19104.5 25470 21499.5 23345.5 22080 18671.5 20301.5 18817 19768 24767 19161.5 21404 24711.5 23892 17856 20670 18661.5 19133 18081.5 18772.5 25264.5 22618 16792.5 15415 17412 19069 18057 16205 14652 15470.5 16453.5 14312 4-Acetyl-2(3H)-benzoxazolone 125285 305180.5 114021.5 99497.5 113718.5 150752.5 179116.5 216603.5 151354.5 145667.5 118831 128503 107609 84494 91195 185500.5 166538 153502 179595 110527.5 126393 87331 102073 126584.5 211116.5 125903 129364.5 130355 112799 94834 102876.5 153026.5 119578 177613.5 106272.5 95554.5 127094.5 107015 95259.5 108863 106515 99358 247921 81760 208282 120860.5 143006 101254 178301.5 157871.5 134944 150889 104311.5 121818.5 151958.5 160873.5 139275 93353 141764.5 167590 234282.5 131096 145756.5 72103 76765 86240.5 77892 76217.5 79364.5 72526 65575 81775 78623 1-Isothiocyanato-3-phenylpropane 44627.5 84997 41639 38696.5 44712.5 49809 47434.5 53728 50465.5 45249 40368 46052.5 41588.5 36912.5 40772.5 57653.5 53043 50223.5 61476.5 37902 43098.5 38009 43067.5 43747 56956 52684 43967.5 49125.5 43219.5 43179.5 43803 48035 46164.5 48164.5 40554.5 47148.5 45957 44238.5 41028 46608.5 43739 41738.5 56438.5 37267 58248 44864 46583.5 44905.5 56472 52115 46937.5 51400 39435 40781 47271 48025.5 43808 41253 42405 48019.5 61645.5 47585 47879 30285.5 30434 32004 31992 30393.5 31433 29725.5 29020.5 32670.5 32155.5 5-Hydroxytryptophol 25229 38958.5 24026.5 20148 28795 31136.5 29418.5 49282 27667.5 29170 22319.5 25011.5 24809.5 27424.5 24989.5 26071 29125.5 26441.5 31157 24854.5 24656 25123 27178.5 26026 40035 28794 29934 25343 24630 27975 24286 26992.5 25624 24402.5 32984 24556 24864 26401.5 22455 24466 23665 29567 24439 24899.5 26530 21700.5 22277 26776 27757 24616 25939.5 25884 24260 21253.5 25236.5 31972.5 37680.5 22516.5 24712.5 46686.5 29393.5 24753.5 31993 21161.5 20889.5 19854.5 19208.5 19263.5 18865.5 18704.5 20730.5 20644 17247 Nitrosonornicotine 13483.5 18020 13573 11209.5 13521.5 12991 14025.5 16646.5 13518 14527 14095 13412.5 20820.5 11018.5 11466.5 15387 14811.5 14205 15813.5 11669 14687 12476 12786 13259 14566.5 14631 12995 12536.5 12556 12221 12252 12810.5 13179 14773.5 16129 13059 12278.5 13540.5 13811.5 13291.5 13159 12122.5 14295 19652.5 15106 14318.5 12527 13625.5 14744.5 12675.5 12929.5 15243 18932 12490.5 14528 16217.5 13691.5 11982.5 12765.5 16977.5 14237 12580.5 14653.5 11767 11097.5 12149.5 11304 11266.5 11667.5 12023.5 12221 12127 9981.5 Anthopleurine 8960.5 13771 9587 8505.5 8385.5 9462.5 9163.5 10846.5 10140 9947.5 8661 9349.5 8890 7940.5 8842 10856.5 10217 9682 10815.5 8298.5 10061.5 8653 9641.5 8696.5 9766.5 10028.5 8948.5 8961.5 8511 8702 8538.5 9592 8982 9636 10559.5 9363.5 8959.5 9625.5 8493.5 9220 8627.5 9133 9781.5 7936.5 10103 8587 8293 9069.5 10310.5 9284 9342.5 9749 8308.5 8927.5 9556 9509 9270 7855 9177.5 10191 9630.5 9341 9375.5 14013 13875.5 13098 15982 13875 14047 13954.5 14898.5 14834 13752 Serotonin 8960.5 13771 9587 8505.5 8385.5 9462.5 9163.5 10846.5 10140 9947.5 8661 9349.5 8890 7940.5 8842 10856.5 10217 9682 10815.5 8298.5 10061.5 8653 9641.5 8696.5 9766.5 10028.5 8948.5 8961.5 8511 8702 8538.5 9592 8982 9636 10559.5 9363.5 8959.5 9625.5 8493.5 9220 8627.5 9133 9781.5 7936.5 10103 8587 8293 9069.5 10310.5 9284 9342.5 9749 8308.5 8927.5 9556 9509 9270 7855 9177.5 10191 9630.5 9341 9375.5 14013 13875.5 13098 15982 13875 14047 13954.5 14898.5 14834 13752 7-(Methylthio)heptanenitrile 8960.5 13771 9587 8505.5 8385.5 9462.5 9163.5 10846.5 10140 9947.5 8661 9349.5 8890 7940.5 8842 10856.5 10217 9682 10815.5 8298.5 10061.5 8653 9641.5 8696.5 9766.5 10028.5 8948.5 8961.5 8511 8702 8538.5 9592 8982 9636 10559.5 9363.5 8959.5 9625.5 8493.5 9220 8627.5 9133 9781.5 7936.5 10103 8587 8293 9069.5 10310.5 9284 9342.5 9749 8308.5 8927.5 9556 9509 9270 7855 9177.5 10191 9630.5 9341 9375.5 14013 13875.5 13098 15982 13875 14047 13954.5 14898.5 14834 13752 Bethanidine 3027.5 5907 2905 3409 3095.5 3365.5 3755.5 4361 3511 2999.5 3640 3284 2932 2628 3214 3454 4187 3901 3751.5 2998 3530 3164.5 3248 3718.5 4389 3809.5 3103 3325 3367.5 3281 3248 3356.5 3470 3857.5 2910 3057 3585.5 3082.5 3095.5 3458.5 3495 3265 4489.5 2873 3727 3503 3251.5 3137.5 4226.5 4166.5 3805.5 3852.5 2674 5126.5 3549 3631 3135.5 2980 3162.5 3574.5 4721 3609.5 3618.5 3190.5 3399.5 3135 2791.5 2984.5 3159.5 2901 3050 3161 3067.5 3,3''-Thiobispropanoic acid 65834.5 86631 65079 56463.5 57457.5 68703 62073.5 113039.5 66502.5 70055 52449.5 52433 52990 54147.5 105630.5 61726.5 74387.5 67014.5 74435 53009.5 48025 46072.5 39671 89438 62219 46741.5 56146 84189 57037.5 61980 51702.5 49582 50261 47345.5 49711 45701 48338 45135.5 50784.5 51000.5 48395 45134 69835 56213 54159 62760 50335.5 52746.5 62830.5 61527.5 70177 61672 53186.5 65139 56770.5 57214.5 56663.5 62245.5 56464.5 56164.5 67322 68538 57115.5 34587 31690 34446.5 32784 31471 36048.5 32864.5 31393 36916 33378 Glucono-lactone 64286 98726 61033 57745 63557.5 68867 61701.5 68029.5 61049.5 62212 48623 61321 56581 54675.5 59951 63877 65667 65495 68363 57714 60332 46885 51672.5 65927.5 65083.5 55768 57130.5 61393.5 55847 52520 57546.5 61102 58306.5 61724.5 51830.5 47716 51963 52707.5 49853 54697 50469.5 53198 69677.5 50605 63376.5 55038 54052 53294 72690 62642 61272 57439.5 52106 53963 56044.5 64252.5 59772.5 53150 56178.5 58743 70316.5 62080 57694.5 41437 41215.5 43099.5 41721 42890.5 42752 40510 39618 42045 42260.5 2-Oxo-6-methylthiohexanoic acid 64286 98726 61033 57745 63557.5 68867 61701.5 68029.5 61049.5 62212 48623 61321 56581 54675.5 59951 63877 65667 65495 68363 57714 60332 46885 51672.5 65927.5 65083.5 55768 57130.5 61393.5 55847 52520 57546.5 61102 58306.5 61724.5 51830.5 47716 51963 52707.5 49853 54697 50469.5 53198 69677.5 50605 63376.5 55038 54052 53294 72690 62642 61272 57439.5 52106 53963 56044.5 64252.5 59772.5 53150 56178.5 58743 70316.5 62080 57694.5 41437 41215.5 43099.5 41721 42890.5 42752 40510 39618 42045 42260.5 S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 64286 98726 61033 57745 63557.5 68867 61701.5 68029.5 61049.5 62212 48623 61321 56581 54675.5 59951 63877 65667 65495 68363 57714 60332 46885 51672.5 65927.5 65083.5 55768 57130.5 61393.5 55847 52520 57546.5 61102 58306.5 61724.5 51830.5 47716 51963 52707.5 49853 54697 50469.5 53198 69677.5 50605 63376.5 55038 54052 53294 72690 62642 61272 57439.5 52106 53963 56044.5 64252.5 59772.5 53150 56178.5 58743 70316.5 62080 57694.5 41437 41215.5 43099.5 41721 42890.5 42752 40510 39618 42045 42260.5 Digitalose 31660.5 34045 29634 30075 29099 33033.5 28931 33603 28032 33277.5 25693 32991.5 27944.5 36933 39646.5 29635 31824 33712.5 32698.5 31008.5 30050 27918.5 30654.5 58655 31613.5 31002 25565 26892 29142 30588.5 27160.5 30090.5 27893 30375 30455.5 29032.5 29966 27658 29135.5 27959.5 26576 29248 33040 35817 31600 28581 30670.5 32297.5 33219.5 32411 32842.5 32653.5 30080 35562.5 36769 35689.5 33383.5 30685.5 31467.5 35444.5 29504 28946.5 30058 28893 36641 28406 27865.5 26061.5 27321 28840 28760.5 27702.5 27213 S-Isopropyl 3-methylbut-2-enethioate 31660.5 34045 29634 30075 29099 33033.5 28931 33603 28032 33277.5 25693 32991.5 27944.5 36933 39646.5 29635 31824 33712.5 32698.5 31008.5 30050 27918.5 30654.5 58655 31613.5 31002 25565 26892 29142 30588.5 27160.5 30090.5 27893 30375 30455.5 29032.5 29966 27658 29135.5 27959.5 26576 29248 33040 35817 31600 28581 30670.5 32297.5 33219.5 32411 32842.5 32653.5 30080 35562.5 36769 35689.5 33383.5 30685.5 31467.5 35444.5 29504 28946.5 30058 28893 36641 28406 27865.5 26061.5 27321 28840 28760.5 27702.5 27213 5-Phenylvaleric acid 22615.5 24073.5 19984 20195 25282.5 25252.5 24185.5 23297 21777 23424.5 20185 22044 22917 22383 24638.5 23280 23559.5 22721.5 23729 23125.5 26006 24795 22005.5 28817.5 22418.5 28381.5 23035 21767.5 24491.5 25470.5 22735 22403 24021.5 25961 30491.5 26882.5 26480 24774.5 23641 23164 23645.5 25462.5 26600.5 25137 22467 33816 28248.5 22845 21183.5 23118.5 23125.5 25064 22758.5 27540.5 25929 26908 24044.5 24184.5 24590 25929.5 22620 24118.5 25270.5 22420 26599 22753.5 22164.5 20845 21183.5 23493.5 24420.5 23662.5 21715.5 Pseudooxynicotine 12535 12013.5 12148 11812 13158.5 13491 13500.5 12005.5 12387.5 14399 14129.5 12391 12593 11921 11475 14221.5 13707 13622.5 13679 12735.5 13030 13870 15646.5 12901.5 13951 17588.5 14843.5 13545.5 14257.5 13615.5 15534 13550.5 15905 18294.5 20428.5 19281 17142 16844.5 16748 17961.5 15689 15917.5 13331.5 12319 13131 12376.5 15088 12712.5 13237.5 13022.5 13093.5 13082 12690 16588.5 14455.5 14953.5 14286 13477.5 14540.5 15752.5 11604.5 12948.5 13120 18982.5 17867.5 19075.5 20267.5 17824 22523.5 20262.5 21434.5 19720 15771.5 Propofol 8109.5 8960 11387.5 7540.5 7670.5 7930 8972.5 7676.5 7795.5 10063.5 8397.5 7422 7957 7846 14052.5 8691 9240.5 8927 9817 7877.5 8267 9167.5 7855.5 9567 7855.5 12201 8142.5 7507.5 8163 8787.5 7437 8584 8836.5 8756.5 8648 8605 9158.5 8688.5 8060 8021 7922 8263.5 200764 8067 7334 195466 184058.5 8281 8977.5 8237.5 8962 8495.5 8666.5 9237.5 7771 8169.5 8970.5 8161 7868.5 7649.5 7443.5 8263 7981.5 7369.5 7284.5 7256.5 7133.5 7520.5 7588.5 7401 7204.5 7349 7634 S-Carboxymethyl-Cys 13705 17258.5 16198.5 13964.5 16647 16284.5 16783.5 17211 18418 15274 15108 15289.5 22759.5 13437 22421 17612 18313.5 15962 17694.5 13225.5 16162.5 14281 16544.5 13354.5 14470 15127 16289 16601.5 14542 14303.5 14974.5 14985 16892.5 15620 13257.5 17229 16459 14893.5 14542 17061.5 14837 13357.5 15852.5 15652 13869 15296 14919 14341.5 15241.5 13459 16257.5 15205 15395 17079 16798 15289.5 15187 15400.5 13858.5 16593 23434 18742 16209.5 13949.5 12239.5 13356 13488 13092.5 12176.5 13111.5 11452.5 12431.5 12064 Sulforaphane 13705 17258.5 16198.5 13964.5 16647 16284.5 16783.5 17211 18418 15274 15108 15289.5 22759.5 13437 22421 17612 18313.5 15962 17694.5 13225.5 16162.5 14281 16544.5 13354.5 14470 15127 16289 16601.5 14542 14303.5 14974.5 14985 16892.5 15620 13257.5 17229 16459 14893.5 14542 17061.5 14837 13357.5 15852.5 15652 13869 15296 14919 14341.5 15241.5 13459 16257.5 15205 15395 17079 16798 15289.5 15187 15400.5 13858.5 16593 23434 18742 16209.5 13949.5 12239.5 13356 13488 13092.5 12176.5 13111.5 11452.5 12431.5 12064 1-(Isothiocyanatomethyl)-4-methoxybenzene 9115 15287.5 9078.5 8223 8333 13264 10904.5 10976.5 9305 9756.5 8791 9295.5 15909 7926.5 10304.5 11124.5 9629.5 9692.5 11370.5 8719 9557.5 8125 8454.5 10563.5 11207 9384 8946 10149.5 8234 9153 8312 9770.5 9690 12505.5 8096 8852 8898 8479.5 8314 9439 8220 8731 12352 7852 9821 8934 9053 8248.5 10374 9112 10068 10103 8857 8792 9861 11099.5 9716.5 9645.5 9490 12180 12361.5 122815.5 10350 8174.5 7428 8228.5 7511 7452.5 7496.5 8084 7362 7678 7676.5 Hippurate 401512 516904.5 495587.5 307758.5 335592 924915.5 830321 351195 339158.5 474550 416200.5 270151.5 506805 305970 288343 508731.5 333680.5 542214 320773 340315 288531 473567.5 547810.5 520439.5 379820.5 277910 429946 897292 231341.5 690868.5 276553 241281 417180.5 1113583 302676 552071 330854.5 280039 314818.5 332173.5 269143 347261.5 228806 224068.5 315799 286970.5 211051.5 371176.5 378170 359989 598502.5 481469.5 841135 358945.5 321918 1098812.5 1119526 384293 661468.5 1881749.5 716801.5 751782.5 786808 445809 379387 431530.5 360700 451219 338624 393678.5 382100 337122 235895 Mexiletine 2988.5 3433.5 3337.5 2983 3217 3955.5 3833.5 2982 3244.5 3239 3041 3055 3460 2915.5 2871 3415 3118 3400.5 3264 3030.5 3020.5 3498 3296 3385.5 3373.5 3081 3298 3824 3143.5 3514.5 3021 3055 3150.5 4271.5 3243 3463 3015 3086.5 2977.5 3193 2930 3252.5 16669 2746 2896.5 30060.5 28509 3049.5 3058 3158.5 3751 3410.5 4042.5 3055 3094.5 4351.5 4419 2930.5 3389.5 7287 3538.5 3990 3746 4054.5 3652.5 3874.5 3682.5 3886 3845 3792.5 3756 3542 3714.5 4-Hydroxyphenylpyruvic acid 42210 43528.5 37772.5 48909.5 40774.5 41358.5 36010.5 34087 38579.5 33516.5 31937 41957.5 40262 35582.5 43207.5 35656.5 34108.5 36684.5 47931.5 51192.5 36562.5 32483.5 35979.5 48615 46546.5 50646.5 31689.5 37595.5 35850 49634.5 37833.5 38347 38377.5 39484.5 32276.5 41794.5 30213 36224 32911 29892 34114.5 38420.5 36803.5 49245.5 31298.5 30080.5 30367 36503.5 38817 28479 37876.5 38796 33553 35218.5 41482.5 38625 34701 65163.5 29628 45516 36453.5 72529.5 45501.5 73537 81834 92304 64221 47424.5 53672.5 64509.5 57556.5 63183 63718.5 Hexose 1622257 1847899.5 1889263 2322546 1735164.5 2034336 1523557 1881921 1553780.5 1550014.5 1482075 1610624.5 1701504 1749966 1462500.5 1753813.5 1538132.5 1937217 1698691.5 1648411 1531781 1964519.5 1898584.5 2392077 1721890.5 1889779 1464091.5 1965115.5 1724875.5 2269574 1919850.5 1839246.5 1856365.5 2021467.5 1315801.5 1662693 1423388 1537537.5 1873611 1166881 1370461.5 1288466.5 1724281.5 1820720 1450268 1291224 1496319.5 2006378 1580638 1381153.5 1724718.5 1754658.5 1775434.5 1344367 1868871 1876110 1590649.5 2372075.5 1597356 2072668 1909978.5 1802147.5 1905250 1188641 1249324.5 1221005.5 1186006 1289558.5 1207028.5 1158048 1140480 1184441.5 1253346.5 Acamprosate 58027 63633.5 58548.5 65468.5 52312 67106 51664 57668 53822.5 62280 53592.5 57374.5 63382.5 60859.5 54865 57809 62860.5 61007.5 64363 57961.5 57543 60486.5 57512 68440 55302.5 56193 48233.5 57465 54231 61210 57414 57502 58641.5 61425 52924 53556.5 55649.5 57997.5 57468 53292 46642.5 53743.5 57810.5 65737 53708 52975 52257.5 52820 53133 58209 56144.5 53254 55038.5 62804.5 50883.5 56899 58427.5 70899 54615 56853 57866.5 72941.5 60070 43295 46766 46096.5 44700 44380 42557 47463.5 42935.5 41983 48863.5 Erucin 58027 63633.5 58548.5 65468.5 52312 67106 51664 57668 53822.5 62280 53592.5 57374.5 63382.5 60859.5 54865 57809 62860.5 61007.5 64363 57961.5 57543 60486.5 57512 68440 55302.5 56193 48233.5 57465 54231 61210 57414 57502 58641.5 61425 52924 53556.5 55649.5 57997.5 57468 53292 46642.5 53743.5 57810.5 65737 53708 52975 52257.5 52820 53133 58209 56144.5 53254 55038.5 62804.5 50883.5 56899 58427.5 70899 54615 56853 57866.5 72941.5 60070 43295 46766 46096.5 44700 44380 42557 47463.5 42935.5 41983 48863.5 Tyrosine 931217.5 1118666 1121597.5 922954 1055054 1059586 1038874 1124812.5 1070752.5 1033818.5 980537.5 966271 937145 940154 1464834 1314461 993164 1191124.5 1170328 961400 1005192.5 946350.5 1044400.5 916721 1228317.5 989020 1108155 1318606 1039140 1092742 1126498 1020411.5 1173512.5 933625.5 1002115 1083750.5 956825.5 929735.5 984813.5 1507700.5 1006877.5 1004041.5 1162430 1034010 1246915 1071214 919867.5 1062659 922877.5 1066418 1308913 1181383.5 998674 980797 987455.5 1019916 905481 976859 985541.5 1031162 894210.5 1397137.5 1266251.5 1081367.5 928273.5 1018538 1083492 961947 918393.5 888573.5 1020041.5 1100050.5 916183 (Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide 6201 6519 6448.5 6507 7112 6812 6287.5 7154.5 6484.5 6524 5807.5 6167 5817.5 6047 6572.5 6534.5 6134 6350 6503 7087.5 6664 6399.5 6535 6801.5 6646.5 6117 5913 6528.5 5982.5 5969.5 6123.5 6489 5740.5 6213.5 6154.5 6102 6080.5 6307 5594.5 6056.5 6040.5 6083 6405 7737 6264 6987.5 8735 6240 6845 7342 6582 6711.5 6382 6523.5 6717 6101.5 6258.5 6285.5 5978.5 6183 7031.5 6593 6699.5 5547 5612.5 5487 5512.5 5459 6453.5 5177.5 5703.5 5272 6336.5 Allitridin 6201 6519 6448.5 6507 7112 6812 6287.5 7154.5 6484.5 6524 5807.5 6167 5817.5 6047 6572.5 6534.5 6134 6350 6503 7087.5 6664 6399.5 6535 6801.5 6646.5 6117 5913 6528.5 5982.5 5969.5 6123.5 6489 5740.5 6213.5 6154.5 6102 6080.5 6307 5594.5 6056.5 6040.5 6083 6405 7737 6264 6987.5 8735 6240 6845 7342 6582 6711.5 6382 6523.5 6717 6101.5 6258.5 6285.5 5978.5 6183 7031.5 6593 6699.5 5547 5612.5 5487 5512.5 5459 6453.5 5177.5 5703.5 5272 6336.5 Dipropyl trisulfide 27834.5 28657.5 25539.5 32349.5 24517 26845 24790.5 28604.5 41173 33024 26340.5 27770 26161.5 25322 25565.5 25973 29597 27887 34022.5 24712 34737.5 24927.5 26451 23754.5 23895.5 28124 23263 25102.5 24301.5 24015 26833.5 26879.5 25054.5 26357 27491.5 26463.5 25589.5 28825 23449.5 27509 28290.5 23525 29316 25659.5 25402 33391 30910 26964.5 26088 27591.5 26310 28484 22604 31880 23483.5 25581 25477 27497.5 23913.5 25689 23824.5 27750 26126 21508 21998.5 22133 22021 23351.5 22778 21894 21446 23443.5 23366.5 3-Methyluric acid 72565 58393.5 114923 84323.5 39465.5 91909.5 62572 41824.5 70646 32745 70415.5 62197.5 87782.5 67032 43155.5 67235.5 46044.5 73264 64633.5 68054.5 55178.5 111996 48174 172864 53458 53765 50562.5 62249.5 78345.5 112476.5 66902 62991.5 57593 121122 39859.5 43697 45608.5 57634 60146 35421.5 43235.5 57966 75997 76280.5 34762 35614 36517 79396.5 89411.5 40003 66637.5 56237 78309 32189.5 67233 89515 75794.5 119275.5 67286.5 45667 49944 101476 51911 28512 28730 28865.5 28138.5 28191.5 28716.5 27758.5 27931 28469.5 29047 Ethionamide sulphoxide 30146.5 28934.5 42466 31431 29513 42354 32105.5 34124.5 30606 22039 32227 30209 34860.5 28718 37133.5 36720.5 25819.5 31190 30866.5 31229.5 27222 38186 25115.5 53084.5 33272 27524 28781 30188 36839 46405.5 30659.5 29172 28686.5 39625.5 24933.5 25341 27401 28083 28910 28310.5 25221 30659.5 41219 34517 24939.5 30066.5 24038 32882.5 34273 23977.5 32871.5 27795.5 37151.5 29152.5 36587.5 38414.5 38042 39852.5 30324 29551.5 33781 38431.5 29733.5 28145 29587 31115 30636 30340.5 29235 30342.5 31106 28313.5 29988 Methomyl 30146.5 28934.5 42466 31431 29513 42354 32105.5 34124.5 30606 22039 32227 30209 34860.5 28718 37133.5 36720.5 25819.5 31190 30866.5 31229.5 27222 38186 25115.5 53084.5 33272 27524 28781 30188 36839 46405.5 30659.5 29172 28686.5 39625.5 24933.5 25341 27401 28083 28910 28310.5 25221 30659.5 41219 34517 24939.5 30066.5 24038 32882.5 34273 23977.5 32871.5 27795.5 37151.5 29152.5 36587.5 38414.5 38042 39852.5 30324 29551.5 33781 38431.5 29733.5 28145 29587 31115 30636 30340.5 29235 30342.5 31106 28313.5 29988 Homovanillic acid 98188 104437 117419.5 93664.5 102982 132439 108687 123698 111380.5 91760 118768 105715.5 112991.5 84591.5 325340 103118.5 99460 109061.5 111256 93672 95375.5 110092 92323 127009.5 119637.5 93130 103963 108802 112713.5 131259 102116 94646.5 111723 98112 95256 88983 85208 97685 92201.5 119785 98143.5 100374 140592 114155.5 93477.5 110405 92475 114721 109863.5 92239.5 103752 96482.5 113853 91954.5 109771.5 117228.5 130824 113148 93948.5 104880 98352.5 115485 108910 100931 97424 99986.5 100236 101966 96243.5 102341.5 93411.5 97952.5 100502 Geosmin 7881 8289.5 10146 7528.5 6866.5 8118 8525 7124.5 7388 7675 8981.5 8229.5 9461 8083 8384 7566 8451 9269.5 8112.5 7876.5 7758.5 7830 8467 9223.5 7461 7725.5 7857.5 8737.5 8154.5 8572.5 7427.5 8376 7887 9021 8009 7950.5 8314 7931.5 7988.5 7701.5 8186 7666.5 8178 7194.5 8568 9958 9428 7341 9042 7915.5 7568 7306 8163.5 6604 7196 7310.5 8845 8519 7698 8005 7357 8061.5 9223 11381 10978 11292 11523.5 11469 10771.5 11205.5 9625.5 9521.5 11529 Saccharin 19208.5 11981 13302.5 11621.5 11293 25657.5 11706.5 11099.5 11802.5 12775.5 12418 15806.5 17070.5 12368.5 11660 12932.5 11775 53516.5 13917 81019.5 13747.5 56765 26551 11543 10916.5 15507 11624 13228.5 11715 11628.5 11106 11726 13072.5 14443 13838.5 11325 13881 11496.5 11365.5 12086 11606 11210.5 36698.5 93202.5 12627 11478 11029.5 14184.5 11799 14151 12120 43944 12182.5 48732.5 11522 18671 10932 11390 49757.5 35071.5 15065.5 85777.5 29527.5 12704 12717 13366 12188.5 13150 12718 12959 12595 12778.5 13423 4-Pyridoxate 101231.5 116823 103101 105789.5 105636.5 105283.5 119215.5 117622.5 116580.5 111876 94891.5 461146 119273 102695 103426 189858.5 208656 113906 192588.5 98042 97099.5 117926 107596 192650.5 100627.5 112450.5 105355.5 214857 102542 106714 101870.5 101762 100712.5 156706 94729 98024 109885 186356 97591 106280.5 96004 96149 97365.5 97961.5 111740.5 119934.5 98537.5 99554 99481 93238.5 99008 100262 98739 100779 105957 124423.5 100083.5 115535.5 107014 128469 99000.5 354172.5 99806 111190.5 106641 116512.5 105169 110805.5 105586 111746 102284 104976 118456.5 L-Adrenaline 15909.5 17738.5 17220 17022 16129 17641.5 17277 15315 15542 16253.5 15158 17380.5 19071 15257.5 16798.5 16221 15728.5 16391 16934 15569 18248 15955 15937.5 18699 15748.5 15575 14930 18558.5 15809.5 16740.5 15481.5 14776 16152 17887.5 15015 14970.5 15664.5 16058.5 15651 15514.5 15085.5 16051.5 16994.5 15592 15675.5 40307.5 27717 16114 16360 14674 16508.5 15641.5 15605.5 15763.5 15557 18172.5 15945 15585 16243 22267.5 15863.5 18378 18559 17406.5 15591.5 15657 17244 17715.5 18584.5 18668 17236 16072 18092 4-Butyl-5-propylthiazole 129078 6492 6185.5 6386 6921.5 6163 6227 5737.5 7291.5 6520.5 6157.5 6666.5 6972.5 13662.5 132728.5 6285 6647 6614.5 6618.5 6433.5 6677.5 6300.5 6166 7080 5772 6130 5958 6992.5 6189 6364.5 6124 5880 6562.5 6538.5 6092.5 6182 6002 6385.5 6244 6299.5 6243 6001.5 15596.5 6503.5 5981 11263.5 9193.5 6391 6288 6001 6302 6333 6055 5889 6244.5 6504.5 6118.5 6338.5 6008 6848.5 5886.5 6786 6850.5 6420 5943 6382 6275.5 6454.5 6687.5 6416 6515.5 6352.5 6466 Acetyltropine 12169 3999.5 4055 4473.5 4124 3960 4126.5 4242 4803.5 4453.5 3954 4677 4410 4848.5 19122.5 4555 4446.5 4514 4204.5 4127.5 4294.5 3913.5 4150.5 4435.5 3989.5 4208.5 3938 4325 3967.5 4265 4110 4106 4381.5 4621.5 4078 4419.5 4074.5 3933 4039 4032.5 3863.5 3983 5129 4071.5 4114.5 5414.5 5160.5 4193 4015.5 4245 3997 4347.5 4080 4366.5 4419 4368.5 4191 4189 4608.5 4373 3799 4737 4492.5 5492 5580.5 5870 5130.5 5382 5779 5974.5 6406.5 5596.5 5231.5 2-methyl-3-(sulfooxy)propanoic acid 13717.5 12856.5 13268.5 11365 13863.5 17421 13265 13441 11857.5 14585.5 12758 16223.5 13508.5 13717 12402 12124 14208.5 24189.5 14721 27617.5 11817 22826 16239 14073 12454.5 15922.5 13250.5 13525.5 11559 12754 15015.5 11928.5 13778 13351 14304.5 11835 12963 12343.5 11625.5 12179 12332.5 11485.5 21595.5 29950 14808 12678 15335 12041.5 12629.5 12769.5 12988 18354 15059.5 20856 11313.5 13696 11986.5 13814.5 20245 19063.5 14873.5 27713 17406 10825 11426.5 11382 11350.5 11626 10905 10750.5 10332.5 10714 11674.5 3,4-Dihydroxymandelate 30920.5 27917.5 30721.5 28473.5 34367 30422.5 28966.5 27664 34518.5 30297.5 28054 36355.5 32943.5 28217.5 28717.5 27550.5 31056.5 27889 31475 27761 30061.5 30522 28427.5 35798.5 31383.5 33225 27347 44393 31535.5 31458 33839.5 33304 29299.5 28071.5 26822 26346 30288 29445 27377.5 26900.5 25350.5 26630.5 28143.5 29666 25681 41054.5 34650 29316 28745 27685 27139 26509.5 33619 27422.5 35014.5 26840.5 25072 35325.5 28202 32120.5 27136.5 27834.5 27117.5 31077 33227.5 30052 31818 35658.5 30378 32584.5 28416 32332 34025.5 (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone 23027.5 22539.5 25271.5 31563 19256.5 33834 23235.5 20957 26148.5 18445.5 20936.5 52471.5 26373.5 24009.5 19522 29427 28595 22894 30070 23166 22300 28484.5 20501.5 35497.5 20604 21520 19687 30600 26616 26251.5 25468 22954.5 21618.5 35399 16984 19218.5 21508 28302.5 24423 17826.5 18533.5 22258 26254.5 19996.5 18705.5 18137 17497.5 25533 30004.5 19852 23714 27955 24553 21877.5 26282.5 37432.5 24213.5 31701.5 22566 23395.5 30612.5 45457 20387.5 18492.5 18511.5 18427.5 17931.5 18294.5 17873 18157.5 17192 17474.5 18884.5 5-exo-Hydroxy-1,2-campholide 67038.5 36321.5 30346.5 28723.5 31290 35171.5 43410 27493 30798.5 37650.5 27076 30009 29286 33936.5 82284 28828.5 28565.5 34003 29929.5 25105.5 31552 29674.5 31511 28546.5 32845 34688 29783 27348 34966.5 33508.5 30298 29746 35384 32620 37483 29353.5 42355.5 32973.5 41211 35519 32186 31705 32325.5 29887.5 38498.5 27549.5 28314 29019 33694 34073.5 30273.5 31686.5 26504 29868.5 49813.5 28591 32013 28081.5 30602 58293.5 29264 32152.5 38072 38996 42161.5 43592.5 41391 35657.5 39344.5 44936 39387 44489 38157.5 N-(3-acetamidopropyl)pyrrolidin-2-one 22734 19656 17662.5 18423.5 18153 21013.5 20349.5 20891 19179 21652.5 18747 20037.5 17894.5 19478.5 27192.5 18870 20436.5 19499.5 20768 16946 20096.5 18134 17421 24131 17957 22087.5 19684.5 20539 20395.5 19339 20227 18050.5 18859.5 17517.5 21375 19163 21936.5 18378.5 21104 18977 17419 19431 21415.5 19863.5 20135 20281.5 19116.5 16807.5 19553 19955 18519 17761.5 19073 20334.5 21617 16896 19820.5 18018.5 20471.5 22664.5 18719.5 19217.5 20462 17901 17775.5 20063.5 19273.5 17822.5 19126.5 19571.5 19431.5 19949.5 19087.5 Citronellyl formate 39552.5 49848.5 45493.5 38235 33785.5 48965 38926.5 42622 39224.5 50331 46623.5 53290.5 51749.5 48031 42223.5 51650.5 54524.5 56920.5 44967 59604 44242.5 47792 44455 57665.5 49025 56203 48859 33062 53105 73625 59343.5 60752.5 42938 56201.5 50308 47596 50407.5 45792.5 44687 35372 42513.5 44738.5 49895.5 57158.5 38905.5 64956.5 46239.5 42669 72377 46869 42110.5 39860 60784 46490 43456.5 48186 55983 60661.5 44439.5 42125.5 53683 54873.5 65392 31057.5 31667 30812.5 30753 30889.5 32045 31513.5 31022.5 31493.5 30690 Phosphoserine 31504.5 31488 32588 28184.5 27783 29897.5 30603 29360 29669 35353 29887 28768.5 30265.5 32724.5 29112.5 28903.5 32759 30995.5 30925 31637.5 29201 32820 30670 29305 29461.5 29887 28925.5 35481 29241.5 27998 28977 29861 28248.5 29976.5 27788.5 29804.5 31835 28912.5 28722.5 30582.5 27368 28792.5 30007.5 33217 29056.5 28699.5 28216.5 28320 27709.5 28984.5 30291.5 30761 27621.5 30308.5 28399.5 31658 27656 33957.5 30987 30828.5 30077.5 32382.5 31030 30202.5 29907 34176.5 30008.5 31306 29379.5 31177.5 30262.5 30104.5 31284.5 2-Amino-3-carboxymuconic acid semialdehyde 6962 6446.5 7289.5 7713 6044.5 6774.5 6757.5 5964 13979.5 8135.5 6778 6932.5 6717 6796.5 6708 6395.5 7513.5 7053 6495 6404.5 7802.5 6236.5 6488 6512.5 6129.5 6566 5891 7296 6753.5 6802.5 6327.5 6449.5 6635 7210.5 7010.5 6116.5 6743.5 6335.5 6408 7146 6455.5 6277 8997.5 6860 6576.5 21590 11999 6681 6539 6123 6737.5 6787 6225.5 7449.5 6515.5 6519.5 6320.5 7420.5 6554 6403 6935.5 6466 6784.5 6210.5 6648.5 6411.5 6029.5 6240.5 6447 6332.5 6040.5 6228 6190 Pseudoecgonine 39836.5 41132.5 38198 32062.5 34930 37574.5 36871.5 35270.5 31293 30617.5 31177.5 34226.5 32287.5 33732 26784.5 40547.5 36752.5 36758.5 36687.5 35459.5 39171.5 29238 38067.5 38279.5 42335.5 31729.5 33290 44742 35278 36429 38629.5 29710.5 42525.5 38115.5 27276.5 30984 29319.5 26172 29686 33933.5 31939.5 35116 28900 27865 36579 53063 27978 34260.5 35382.5 30868 39564 38867 36986.5 45862.5 34414 39901.5 33264.5 29845.5 36758.5 65274.5 30296 37843 38595 47160 38143.5 48976.5 50935 51778.5 63054 64862.5 47069.5 42505 72318 cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline 6183 5929.5 6889.5 5855 5852.5 6406.5 6439.5 6209.5 5849 5706 5174 5756.5 5771.5 5862 6202 6943 5881.5 5808 5893.5 6301 5648.5 5625.5 5860 7123.5 6785 6011.5 5755 6652 6272.5 6466 6208.5 5466 6558.5 7030.5 5690 6017 5740 5936 6396 6074 6249.5 6243 5596.5 5763.5 6285.5 6414 5813.5 6230.5 6104.5 5727.5 6842 6548.5 6507.5 6982 6720 6758.5 5715 5898 6925.5 8747.5 5709 6194.5 5666.5 7083.5 6056 7412 7981.5 6990.5 7691 8205 6797.5 6850.5 7829.5 4-Bromo-3,5-cyclohexadiene-1,2-dione 4451.5 4480.5 4547.5 4658.5 5348 5232 4357 5090 5274 4989.5 4263.5 4313.5 4559 4926.5 4994.5 6198 5744.5 5331 4696 3759 5389.5 4430 4830 3484.5 4414.5 4040.5 5977.5 5056 5348 5036 5607.5 5066.5 5537.5 4705 4534.5 4842.5 5339 5162 5063 5732.5 5796.5 4392 4138 4858 4756 3883.5 4568.5 4668 5132 4268.5 4816 4696.5 4805.5 5141 4307 4631 4570 4467.5 4988 5205.5 5841.5 4540.5 5023 2885 3491.5 3259 3592.5 3019.5 3135.5 3699 3772 3256.5 3914.5 Phosphoglycerate 16609.5 16351 17058 16066 19245.5 20625 15896 17775 16565 19448 15054 15610.5 15628 21915 17516 17272.5 17997.5 17438.5 19311.5 16096 16381.5 14754.5 16052 17278 17001 19053 16106 17870.5 17138 14992.5 16803.5 16075.5 16883 16275 17318 15996 16381 17081 15404.5 15151 15665 13713.5 19166.5 17937.5 15024.5 16155.5 20226.5 15031.5 16221.5 16649 16715 17301 15384.5 21581 16807 16786.5 13145.5 16324 15329.5 17386 16922 15443.5 17224.5 25491.5 23012 33609 20809 32488.5 23750 28830 24383 22270.5 23546 Diethyldithiophosphate 16609.5 16351 17058 16066 19245.5 20625 15896 17775 16565 19448 15054 15610.5 15628 21915 17516 17272.5 17997.5 17438.5 19311.5 16096 16381.5 14754.5 16052 17278 17001 19053 16106 17870.5 17138 14992.5 16803.5 16075.5 16883 16275 17318 15996 16381 17081 15404.5 15151 15665 13713.5 19166.5 17937.5 15024.5 16155.5 20226.5 15031.5 16221.5 16649 16715 17301 15384.5 21581 16807 16786.5 13145.5 16324 15329.5 17386 16922 15443.5 17224.5 25491.5 23012 33609 20809 32488.5 23750 28830 24383 22270.5 23546 Erinapyrone C 27491.5 28140.5 29140.5 25936.5 25598 27666.5 23731.5 27493 25738.5 27417 25433 25421.5 26019.5 27899.5 25803 25271 26819 27403 26915 27741.5 28455.5 25220.5 26686 26549.5 27351 26484.5 24751 27062 25865 25225.5 27347.5 29858.5 26232 27568.5 29949.5 25022.5 26031 26686 26585 26106.5 26966.5 25626 33852.5 31683 27971.5 27603 47817 24634.5 29754 26624 26675 26806 29810.5 27732 24771.5 25627 27419 25977.5 25806.5 29065.5 30873.5 26692 25116.5 20485.5 21360.5 19842 20862 22030.5 21824.5 21181 20480 21299.5 23517 5-(2-Hydroxyethyl)-4-methylthiazole acetate 27491.5 28140.5 29140.5 25936.5 25598 27666.5 23731.5 27493 25738.5 27417 25433 25421.5 26019.5 27899.5 25803 25271 26819 27403 26915 27741.5 28455.5 25220.5 26686 26549.5 27351 26484.5 24751 27062 25865 25225.5 27347.5 29858.5 26232 27568.5 29949.5 25022.5 26031 26686 26585 26106.5 26966.5 25626 33852.5 31683 27971.5 27603 47817 24634.5 29754 26624 26675 26806 29810.5 27732 24771.5 25627 27419 25977.5 25806.5 29065.5 30873.5 26692 25116.5 20485.5 21360.5 19842 20862 22030.5 21824.5 21181 20480 21299.5 23517 1-Methoxy-1H-indole-3-acetonitrile 30918 26775.5 28422 25605.5 27672 29025 33894 26353.5 30616 34323.5 31949.5 28898.5 31076.5 30392 24782.5 32592.5 30541.5 29583 28578.5 28713.5 30318 42532.5 33153.5 29144 31113.5 40178 30768 36888.5 31973.5 30520 33367 31082 38637 44876 45951 43044.5 40601 37854 37572.5 40400.5 36689.5 35683 28872 30118.5 28624 26774 28377 29172.5 30105 30234 31459.5 29225.5 30620 31703 31802 31830 29516 31607.5 33666 34996 26349.5 26627 28580 51010 44369 50525.5 52814.5 46072.5 59824 54830 64505.5 53776.5 39038.5 5-(2-Methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid 119630.5 122547 121724 120650.5 119201 128286.5 120747.5 123173.5 122447 125161.5 118476 121780 122342 120922 120488 124125.5 124266.5 122726 124692.5 124218.5 122777.5 123003.5 122350.5 121384.5 122108.5 123409.5 120472.5 120951.5 121212.5 119804 121897 121312 121335.5 124211 122426.5 118802.5 120482 121122 119787 121269.5 119568.5 121193 139919.5 128964 128868 125187 135468 129587 127006 141450 125426 139828 126267 146698 131925.5 127868.5 123721 129940.5 141934 125020 127277 121842 121107.5 416591.5 444268.5 470666 425561.5 422923.5 492539.5 562075.5 503509.5 507478.5 400078.5 Alanyl-Proline 52094 44458 45109.5 42972.5 43721.5 46954 55477 74660 50815.5 46669.5 43620 44037.5 44342.5 44086.5 45207.5 46104.5 45623.5 45625.5 47385 44195.5 47285.5 46450 44534 45890 45135.5 45445 44026.5 64541 46255.5 44552 44785.5 43780 45242.5 45616.5 44932 43919 46084 50054.5 44760.5 45723 43581 43633.5 47716.5 45500.5 46108 44544 47298.5 46860 45705.5 48845.5 46543 47515.5 45225.5 287378.5 48814 45545 44983.5 46607 47936.5 44922.5 44526 43959.5 47269 92750.5 100856 109186 102263 100611 106610 117953.5 115017 109634 92783.5 1,2,3,4-Tetrahydro-2-methyl-b-carboline 15318 15291.5 14859.5 13836 13625 16218 16721.5 20903.5 15120 15076 14677 16446.5 15214 15572.5 13911.5 14673.5 14908 15147.5 14987 14687.5 15007 14522.5 14279 15333.5 15457.5 15091 15342.5 16744.5 15970.5 13726 14378 14312.5 14799 15454.5 15378.5 14993 14137.5 16302 15339.5 15507.5 14469 14414.5 15817 15262.5 15402.5 14211 14444.5 14855 14480.5 14969.5 14572 15828.5 13933.5 44251.5 15378 15494.5 14241.5 14855 15143.5 16314.5 14200.5 14343 16438 26811.5 29367 30735.5 29187.5 29224.5 31850 34485.5 32240.5 32349.5 28060 3-Oxodecanoic acid 74257 71838 62480.5 57948.5 67960 67849 57485 54341 57261 77081 52927.5 57296.5 56982 52511 78028.5 55797 49389 56370 58707.5 56969 68058 53177.5 57262 46540 71844 78768 60675.5 51077 66979 85473 58012 71349.5 75976.5 49953.5 72027 58615 59502.5 65345 64368 70863.5 96785 61963 56385.5 55645 72088.5 44794.5 52431.5 57481.5 66346 57226 55097.5 69730.5 54163.5 54836 56619.5 51740 61288 56614 53978.5 76820 56240 65963 69588 75055.5 80493.5 81127.5 81292 65350 73962 88016.5 76466 84918.5 73764 3-[(3-Methylbutyl)nitrosoamino]-2-butanone 15609.5 15960 14333 14471 16048 15340 12525 15352.5 13107 17200 12010.5 12955.5 14536.5 12020 18287.5 15487 13133.5 13531.5 13839 13386.5 15326.5 12293 13055 11872.5 16906 16733.5 13681 11862.5 16370.5 19209 13136.5 15361.5 15884 11480.5 16716.5 13452.5 14606.5 15197 14282.5 15383 21796 14653 13278 12191 15229.5 10308.5 11906 15222.5 14506 13950 12731.5 15911 13305 16215.5 13853.5 12475 13635.5 12782.5 12245.5 17386 13858.5 14844.5 15178.5 17919 19872 20035.5 20397 16930 18590 21580.5 20147 21301 17947 Undecanoic acid 26865 22886 24034 21744.5 20387 24831 22565.5 22384.5 24763 23965 26692.5 23758 26355.5 26232.5 26103 25920.5 19582.5 24140.5 25052 26146 22750.5 24258.5 25044.5 29337.5 22974 23812.5 21263.5 22089.5 24406.5 28269.5 21786.5 28597.5 24269 31435 23344.5 22262 27806 24958 25043.5 24567.5 20432.5 21779.5 30395.5 23944 24316.5 19442 22870 21334 27167 22014 21446 19673.5 25162.5 25034 21115.5 19225.5 21599 24763.5 21541 24368.5 20510 23372 26435 29349.5 33292 32165.5 32257 31068.5 32265 35100.5 34496.5 33904.5 29296 Amrinone 10008.5 9810 9930.5 9675.5 9523.5 11168 10263 9281 9877.5 10225 9347.5 37865 10499.5 10471 9188.5 10103.5 10607 9727 10247 8801 11106.5 11897.5 10028 10180.5 9371.5 10520.5 10063 12119.5 10102 10224.5 10434.5 9748 10370.5 10027 10455 9580 11236 10342 10096 10668 9915 9759 9764 20492.5 9795.5 14048.5 10876.5 10299 9619 14509 10032 10524 10169 10320 11141.5 9490 9725 10894.5 9829 10692 10089 9730.5 9670.5 12229 10358.5 11893 11148 11521 12634 12415 11775.5 11869 11316.5 2-Keto-6-acetamidocaproate 29682.5 33449.5 31365.5 27549 29263.5 33100 29183 28388 31735 33152.5 27295.5 37343.5 30033 30532.5 29817.5 31863 32554 33657 30807.5 29423.5 32278 30229.5 29377.5 35201 31372.5 34233 28409.5 33738 27130.5 31105 30746.5 30743.5 31469.5 32880 32425.5 33769 32950 33398 33254.5 34010 29423 30031.5 32221 31170.5 29077 26278 29772 28457.5 30732 29180.5 30209 29621 27884.5 32535 30071 29637.5 30378 29920.5 29645.5 32839 30669 30502 29102.5 35586 31680.5 35033 35389.5 32544 37433 36641 37275 34788 31829.5 N-Heptanoylglycine 19821.5 19258 18777 18378 20474 21239.5 23425 20152.5 22365.5 21376.5 17917.5 18770 21942.5 19374.5 19218 19033.5 20466.5 20264.5 21258 19291 20455.5 20582 20011.5 18791 21099 18409 18341.5 19860.5 19484.5 20779.5 19884.5 19935.5 20899 22334 21209 20815.5 20276.5 19551 21585.5 21728.5 19402.5 18735.5 22226 19033 22465 19372.5 19659.5 21135 18955.5 20586.5 20705.5 22557 72481.5 24262.5 24366 19634 19391.5 23501.5 22137.5 20738 18395 19293 21324.5 30081.5 26888 29496.5 29939.5 30615 32511 33477 30386 30455.5 31218 p-Cresol sulfate 2175119 2586331.5 8167184.5 5041992.5 8868403.5 15359224 7903147.5 6442794.5 15550024 7382688 3977469 2314995.5 12417451.5 6101536.5 3057724 7355767 2503628.5 2467688.5 8386699.5 9365055.5 10869097 5629941.5 2969281.5 17959726 4518963 4402235.5 4917951.5 16718888.5 2390288.5 5523166 6192299.5 7526576.5 3813289.5 7526963 4071865.5 5130378.5 9214637 3316717 7450293 7479055 4336733 2936967 2185804.5 1983618 1948893 2276208 1951489 7275141.5 2299178 2824121.5 2751878 5443608 3976668 7030912 5079186.5 5865153 5497954 12422745 4970382 4349130.5 6389477.5 9052918.5 6724817.5 1874035.5 1885965 1870569 1872508 1875645 1871412 1875351 1870139 1874444.5 1881232.5 Antipyrine 189051.5 211758 292912.5 220106.5 329845.5 547672 280741.5 235685.5 650993 244910 198950.5 199286 435494.5 245905.5 185093 299151.5 248782 231306.5 320635.5 302485.5 378078 219116.5 215395 1055562.5 254195 255933.5 255818 700835.5 252517.5 238052.5 264958.5 260434 217071 257624.5 209864 296947 337857.5 209286.5 276062.5 278110.5 219209 208707.5 191419 183982.5 232385 231848.5 211568.5 275395.5 202945 214782 247756 255244 207170.5 280802.5 214407 231239 230689.5 486708.5 215874.5 211673 250132.5 332707.5 270965 246747 237839 241571.5 244914.5 243461 255520 232695 232283 275077 224532.5 Azelaic acid 2278096.5 2281897 2284007.5 2274197 2287051 2349798 2282743 2283404.5 2338841 2299800 2248869 2286359 2303697.5 2270299.5 2279603.5 2299991 2292970 2281655.5 2298390 2281130.5 2310708.5 2278040.5 2273848 2325504 2291496.5 2277549.5 2253829 2315741.5 2264273 2261074.5 2262382 2268866.5 2269494 2271731.5 2264628.5 2262992 2276751.5 2267897 2264670 2274010.5 2243215 2256325.5 2332549 2298238.5 2342829.5 2285990 2317348.5 2344560 2283441.5 2413300 2311023.5 2414229 2277892.5 2426043 2364090.5 2300488.5 2293330 2353165 2442154.5 2288417.5 2280757 2299995.5 2280041 10557644.5 11882466 12611607 10933593.5 10330107.5 11962154.5 13862928.5 13239873 13236793.5 9535623.5 Gly-Leu 439437.5 440615.5 456492.5 445082.5 466710 514302.5 456728.5 452430.5 520345.5 458539 438032 440340 482855 448330 441686.5 463859.5 448859.5 443114 467705 461790 475351.5 449243.5 442138 603370 449933 445739 442909 569093 443426 447520.5 451622 450894 441170.5 447791 442724.5 449142.5 468423.5 441643 452093 454857.5 437761 438537 453559.5 438804 450118 440743.5 443685.5 468228 439687.5 461342.5 447688 473489 448193 482774 464408 455323 448180.5 496328 475474.5 450817 454267 465986 456924.5 1459454.5 1649154 1616229 1513698 1435121.5 1577333 1761266.5 1709308.5 1763117.5 1366673.5 Lanthionine ketimine 92953 72108.5 160302.5 105492 141141.5 128619.5 112451.5 84718 218925 107282 74109 85040.5 155784.5 112422 87553.5 104081 76986 99882.5 173300.5 97114 130261 100843 90625.5 153328.5 152564 185140 96465 217659 71926 86611 98862 127457.5 92557 142410 82267 145010 151320 107365.5 149422 115007.5 145033 215217 53257.5 67609 57279 56126 52910 144706.5 92505 65540 79485.5 110465.5 64639.5 76047.5 125994.5 129233.5 115909.5 193892 85003.5 259621 80291 139026 186502 115731.5 96242.5 119149 89281 121967 88099.5 135003 106489.5 88725.5 134280.5 Kynurenic acid 38906 54258.5 91607.5 62973 93760.5 155209.5 83891 73653 171059.5 75757 53508 44125 129313.5 69712.5 53375.5 82049 45542 45621.5 94044.5 98904.5 108048 65821.5 46518.5 252238.5 61693.5 63748.5 60764.5 175604.5 42016.5 67487 71696 81753 53631 78376.5 53844 69679.5 100529 47060 81838 81934.5 59385 52698.5 41796 37668 40190.5 44402 36780.5 84024 44087.5 45943.5 47676.5 71174 53727 78353.5 65515 71752 68332.5 138157.5 61156.5 64846 75201 101339 78395 44065.5 43752 47275 42531.5 45943.5 43698 46269 43257.5 44336 45313.5 Acetyl-Glu 157692.5 172009.5 177280.5 141506 164357.5 195629 181878 174938.5 209997 177948.5 139773.5 145281 171641.5 175533 152635 175259 184478.5 167134 181800.5 160690 181924.5 142333.5 143085 220506.5 201285.5 157707 183748.5 239012 172105 156346.5 165399.5 151294 165180 147347 164291.5 169257 178947 142024.5 170970.5 211714.5 148773 168838.5 157955 146055 201362 196319.5 147825 159430.5 157215.5 168660.5 216505.5 192612.5 164952 187110 150721.5 154761.5 153966 185370 149793.5 148710 155490 227554 179299 131926.5 126528.5 137258.5 138622.5 129538.5 121527 137495.5 121250.5 145325 136352.5 3-Indolepropionic acid 54496 81344.5 56933.5 53944.5 81419 78750 78903 67453 83187 83718.5 84873 56649.5 69614 57347.5 57493.5 73084.5 56089.5 47114 54702.5 53216.5 67718.5 57735.5 51871 97477.5 76850 55584.5 113206.5 92055 49943.5 65981 57689 53421 79059.5 59698 117537 63409.5 73103.5 88296.5 86985.5 74575.5 65471 94985.5 44221 45051.5 66962 50355 42995.5 58099 55302 54838 68395.5 64962.5 61935.5 58815.5 58983.5 54235.5 59718 64431.5 54189 88838.5 58820 81256 68798.5 82404.5 59906.5 78978 76478.5 73139.5 74431.5 92262.5 80742 69568 87136 Bromobenzene-2,3-dihydrodiol 3524 3258.5 3608.5 3551 3483 4940.5 4063 3269.5 4325 3404.5 3098 2823 4397 3674 3162 3525.5 3329.5 3390.5 4158.5 3060 3586.5 3555 3563.5 5344.5 3612 3832.5 3540 4877 3548.5 3556.5 3373.5 3570.5 3649.5 4193.5 2974.5 3727.5 3698 3697 4017.5 3529 3159.5 3620 3435 3356.5 2771.5 2935 3250 3056 3297 2821.5 3092.5 3541.5 3360.5 3118.5 3832 3660 3506.5 4543.5 3430 4970 3743.5 3832 3722 4925 4018.5 5180.5 4268.5 4711.5 4407.5 5761.5 4482.5 4455 4763.5 Pyrocatechol sulfate 835420 1031258 954790.5 858671.5 655802.5 1249334 1511234 389655 708379.5 481779.5 466040.5 578435.5 658279 502534.5 458350.5 686490.5 815037.5 1087524 723728.5 467258 611128 794257.5 1006993.5 1311853 932429 966347.5 671083 862977 605304 980251 515704.5 590423.5 785859 1225700 500825 862251.5 471487.5 844536.5 696919 464960 487293 948240 316240 485406 395636.5 309342 314808.5 704799 583744.5 439316.5 623736 805358.5 704831 341188 963269 1026006.5 884142.5 909292 483159.5 2361111.5 576197 938843.5 990074 595936 518691.5 614985 519798.5 616460 495588 711606.5 574258 450216.5 794088 3-Dehydroquinate 138717 247120 137260.5 118041 127914.5 173436.5 150121 221565.5 146419 183155 111272.5 111645 132087 148766 111283.5 132409.5 210258.5 173745.5 146546 138638.5 139848 120106.5 111004.5 200757 128769 122839.5 133969.5 170848 128263.5 138074 113455.5 130115 117061 117740.5 120882 110195 132291 110285.5 124908.5 131205 111995 116045.5 191550.5 108295 130280.5 158445.5 110429.5 123312 134021 133311.5 150665.5 119818 126033 142758 120641.5 131538.5 119591 131138.5 133658.5 137917 129079 143226.5 136963.5 83370.5 81335 85367.5 82046 85480 84044 81650 80735 87088.5 85080 Ethyl 4-(acetylthio)butyrate 37668 52527.5 44702.5 35809.5 41654.5 57829.5 50421.5 55835 48611 42833.5 33760 35209 44294.5 44557 34771 42294.5 46751.5 44721.5 42478 43738 40491 43348.5 33343 71458 45703.5 44098 40623 49532.5 42396.5 44256 33232.5 41678 34158.5 44062 36574 35252.5 40459.5 32224.5 39957.5 39789.5 33523.5 41594 48317.5 35287 39096 43192.5 29346.5 37543.5 40038.5 34614.5 46612 42225 40509.5 40088.5 44701.5 47426 41957.5 43760 40231 54814 38732.5 49553 50193.5 26465.5 26279.5 29031 27788.5 29760 28599 27814.5 27426 27729 30140.5 3,4-Dihydroxyphenylglycol 37668 52527.5 44702.5 35809.5 41654.5 57829.5 50421.5 55835 48611 42833.5 33760 35209 44294.5 44557 34771 42294.5 46751.5 44721.5 42478 43738 40491 43348.5 33343 71458 45703.5 44098 40623 49532.5 42396.5 44256 33232.5 41678 34158.5 44062 36574 35252.5 40459.5 32224.5 39957.5 39789.5 33523.5 41594 48317.5 35287 39096 43192.5 29346.5 37543.5 40038.5 34614.5 46612 42225 40509.5 40088.5 44701.5 47426 41957.5 43760 40231 54814 38732.5 49553 50193.5 26465.5 26279.5 29031 27788.5 29760 28599 27814.5 27426 27729 30140.5 6-Hydroxy-1H-indole-3-acetamide 22712 27670.5 24513.5 22267 22311.5 29725 27968 25396.5 26741.5 24392.5 19917 27619 23947.5 23238 19618.5 21912 25875 24540.5 24557 21561.5 25904 22630.5 21850 37844 23202.5 23453.5 21963 29846 21858 25191 21552 21979 21941.5 25421.5 23130 21850 22593.5 21904.5 22760 22680 20909.5 23398 22402.5 24066.5 20451 22479 18797.5 22569 21626 22273.5 22551.5 23773.5 20765.5 22673.5 23973 24212 22762 26217 20299 32655.5 22189.5 25421 25599 20582 18119 20231.5 19352 20200.5 20515 20607.5 20750 20096 19841 3-Hydroxysuberic acid 50654.5 59172.5 52076.5 51642 53982.5 63842.5 60200.5 51976 59591 60979.5 52922 52413 53166.5 51115 50406 56255.5 51553.5 52533.5 55383.5 54285.5 55895 51730 52119.5 68993.5 55624 68673 58341 57407 52316 59549 51851.5 54530 60076.5 60967.5 71272 59724.5 60851.5 59590.5 61353.5 58984 55062.5 61276 55323 49181 51090.5 47420 46279 52001 52639.5 52271.5 53827.5 52403.5 50382.5 68276.5 54038 54670.5 75025 58670 52786.5 63539.5 52543 55365 54289 109289.5 98650.5 114387.5 113261 102530 122115.5 123201.5 135882 120763 92169.5 5-Methoxytryptamine 38727 39560.5 38788 38266.5 38689 42104 41600.5 38652.5 41036 40419.5 37895 38749 39869.5 39685.5 37420.5 39555 39632.5 40010 38780 37948.5 40518 39673.5 38797 63720.5 40159.5 41742.5 39422 41216 39413 39652 39141 39280.5 40624 42131 44124.5 40772.5 40232.5 39936 40105 40685 38723.5 40300 38848 37081 38070 37210.5 37672.5 39644.5 38927 40229.5 39362 40832 38459 40207.5 41018 40723 39275.5 41952.5 40889.5 42544 38411.5 40509.5 39074 133060 145320 151683 136371.5 131195.5 145891.5 165598 156659 159064.5 121636 5-Hydroxyindoleacetic acid 149520 160292 156459.5 133308.5 141729 159708.5 157764 164305.5 172022.5 155469 131609.5 140967 141317 153616.5 146167 160790 177764 167876 168668 144036 152576.5 136751.5 133973.5 152068 168332 149317.5 157288.5 200135.5 159289 144586 142636 130337.5 143695.5 137447.5 144676.5 145863.5 172465 138230.5 144545 169038.5 140784 145490 153245.5 145985 156229.5 175536.5 132298 146266 153658 143767 186063 165940.5 148318 149397 142391.5 139815.5 134457 151510 144740 147621.5 145072.5 180157 155084 177135 179878 175987.5 186423.5 196972.5 168706 187676.5 165970.5 183356 191429.5 Calystegine C1 26900.5 28970 28707.5 25390 27424.5 30698.5 32624.5 28715 32474 28483.5 25578 30853 28287 28269.5 26390 32771.5 30608 31120.5 30189 27525.5 26856.5 25840.5 26253.5 30581.5 29516.5 27783 28364 35195.5 28749.5 27916 24280 25785.5 26178 27855.5 28830 28302 29979 25630.5 27970.5 31773 24980.5 27329 27040.5 28205 27805.5 30659.5 22435.5 27163 27865 27444 31462.5 28216.5 27321.5 28098.5 27707 27117 27213.5 27365 27626 29460.5 26871 32846 28169.5 38711.5 36314.5 36002.5 36801.5 38665 34837.5 36752.5 39885 38020 35888.5 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine 26900.5 28970 28707.5 25390 27424.5 30698.5 32624.5 28715 32474 28483.5 25578 30853 28287 28269.5 26390 32771.5 30608 31120.5 30189 27525.5 26856.5 25840.5 26253.5 30581.5 29516.5 27783 28364 35195.5 28749.5 27916 24280 25785.5 26178 27855.5 28830 28302 29979 25630.5 27970.5 31773 24980.5 27329 27040.5 28205 27805.5 30659.5 22435.5 27163 27865 27444 31462.5 28216.5 27321.5 28098.5 27707 27117 27213.5 27365 27626 29460.5 26871 32846 28169.5 38711.5 36314.5 36002.5 36801.5 38665 34837.5 36752.5 39885 38020 35888.5 1-Isothiocyanato-4-phenylbutane 26900.5 28970 28707.5 25390 27424.5 30698.5 32624.5 28715 32474 28483.5 25578 30853 28287 28269.5 26390 32771.5 30608 31120.5 30189 27525.5 26856.5 25840.5 26253.5 30581.5 29516.5 27783 28364 35195.5 28749.5 27916 24280 25785.5 26178 27855.5 28830 28302 29979 25630.5 27970.5 31773 24980.5 27329 27040.5 28205 27805.5 30659.5 22435.5 27163 27865 27444 31462.5 28216.5 27321.5 28098.5 27707 27117 27213.5 27365 27626 29460.5 26871 32846 28169.5 38711.5 36314.5 36002.5 36801.5 38665 34837.5 36752.5 39885 38020 35888.5 (Iso)Citrate 2223301 1899196 2530384 2043409 2385332 2673632 2266235 2316593 2226804 2097201.5 2374923 2168155.5 2555949 2177375.5 3264574.5 2705474.5 2703874 2536033.5 2337444 2294588.5 2117803 2272931.5 2016997 1973644.5 2064715.5 2406507 2511654 2297256 2398071 2408272.5 2234464 2408795 1989493 2191887.5 2186769 1809688 2611443.5 2089540.5 1865425.5 2554858.5 1769163 1929529 2512847 2273211.5 2133879.5 1883055.5 2435361.5 2051608.5 2586910 2063872.5 2140282 1902969.5 2823855 2174689.5 2061493.5 2200198 2254346 2332530 2211923.5 2590458.5 2299587.5 2762182 2507774 2547363.5 2457644.5 2435037.5 2786111.5 3217650 2732482 2654622.5 2529084.5 2639239 3341306.5 Quinic acid 397489 407780.5 340518.5 669327 233488 390841 218296.5 179498.5 243461 175232.5 221722 333161.5 496529.5 409112.5 228533 333103 294932 405101 282859.5 414851.5 425518.5 532818 514349.5 1106655 355976 410246.5 282905.5 369987 453030.5 479954.5 411808.5 420454 440172 636762 173930 349598 176931.5 343019 276484.5 176393.5 253931.5 286941.5 260558.5 409622 195010.5 173721 195063.5 455063.5 385732 185731.5 450764.5 421469.5 397009 207490.5 421990.5 661138 302634.5 555041.5 423042 397808.5 390307 477040 407140.5 168371.5 170343 168305 175292.5 184863.5 171503 170463.5 168688 171953.5 188901 C12:4 26722 25530.5 26236.5 27406 25916.5 41499 26447 24431 24813 23895.5 26240.5 28638 26971 27818.5 28168 34302 30321.5 28088 26521 24613 28562.5 50540 39079.5 32441 31385 28558.5 29890.5 26648.5 30040.5 27978 29628 28473.5 32618 32286 33098 27501 27942 31317.5 26879 28525.5 26461 27269 28513.5 26654.5 23561 22906 26375 30344.5 28717 28195.5 29296.5 28822 30302.5 37856 28660.5 32159.5 28846 27113 25422 32068 25990.5 31939.5 29622 25388.5 26701.5 26788.5 27851.5 32725 26500.5 26599.5 26809.5 29348 30200 (R)-N-Methylsalsolinol 9205 8459 8811.5 8691 8213.5 9032.5 8223.5 7996.5 9427 9344.5 7608.5 8443 9556 9020.5 9274 8204 8694.5 8546.5 8315 8866 8377.5 8246.5 10047.5 9679.5 8987 9455.5 8633 8987 8492.5 9486.5 8870.5 8851.5 8626 10991 8603.5 9083 7711 9440 7550.5 8815 7872.5 8476 9242 8578.5 8480.5 8067.5 7621.5 9472 8674 7746.5 8862.5 8744 8181.5 9655.5 9241.5 9178.5 8024 9370 8751.5 9162 7347 10086 9009.5 8848 8742 9491.5 9517 9125 9236 9548.5 8988.5 8169 9567.5 Hexuronate 63209 55323 63761 53461.5 52237 55601 57553 54835 53617.5 59922 56903.5 135193 57510 54740.5 79149.5 51300 56438.5 53844.5 65983 54005 56858.5 53630 52899.5 62248.5 51543 51325 52207 58699.5 52657 59730 51150 52059.5 51603.5 55155.5 60182 50205 50848 53084.5 51393.5 53272.5 48361.5 50233.5 57537.5 115030 52956.5 112315 53699 53790 62432.5 62017 52140 54885 54597 81720.5 52344 53012.5 54314 55013 52567.5 66870 53394 57704 53591.5 51854 52065.5 52108.5 52464 55551.5 51706 51214 50365 51349 53061 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 63209 55323 63761 53461.5 52237 55601 57553 54835 53617.5 59922 56903.5 135193 57510 54740.5 79149.5 51300 56438.5 53844.5 65983 54005 56858.5 53630 52899.5 62248.5 51543 51325 52207 58699.5 52657 59730 51150 52059.5 51603.5 55155.5 60182 50205 50848 53084.5 51393.5 53272.5 48361.5 50233.5 57537.5 115030 52956.5 112315 53699 53790 62432.5 62017 52140 54885 54597 81720.5 52344 53012.5 54314 55013 52567.5 66870 53394 57704 53591.5 51854 52065.5 52108.5 52464 55551.5 51706 51214 50365 51349 53061 trans-Ferulic acid 98667 92470.5 108519 92644 103443 104254 82879.5 84084.5 98260 82908.5 82774.5 111663.5 94948 87156.5 106293.5 94277.5 86778 108503 96914 102040 97120.5 98917 87490 104903.5 111193.5 115853 80361.5 92687.5 92721.5 105186.5 92013 88685 96201.5 97555.5 85574 97627.5 77749.5 88694 97720 82396.5 87882 98892 82870.5 120659 78990.5 96493.5 84318 91898 98930 84548 90928.5 90775 89842 97353 116400.5 113011 101249 109564.5 84449 116582.5 90554 95468 107535.5 100034.5 97945 110974 106106 91973 90131 95878 97462.5 111987.5 90370.5 (R)-3-Hydroxy-5-phenylpentanoic acid 65934.5 69298.5 70156 65329.5 61682.5 78920.5 92032.5 70436 68589 69005 59321 73045 73083.5 60639.5 87002.5 91114.5 79952.5 67978 67061 63993.5 81141.5 71637.5 67078.5 70065 61370.5 73700.5 61481.5 67518.5 80992.5 85135.5 64162.5 69075 86194.5 77319 78126.5 77734 78310 84198.5 79649.5 74440 71950.5 80527.5 83484.5 76269 70821 89882.5 78050 75440.5 70266.5 70868 71104 71087.5 59232 79941 75643 82932.5 71766.5 72267 70630 77720 69787 77207.5 80367 75411.5 77401.5 82245.5 78291.5 78752 80543.5 89487.5 83183 84414.5 75521 Laccarin 20147.5 19468 20216 19708 20066.5 21282 20476 19364 20581 19581 19193.5 20855.5 20213.5 19595 20847.5 21283.5 20719.5 19701.5 20857.5 19205 21415.5 20721 20341.5 20073.5 19782.5 20554.5 19212.5 19693 20893 20273.5 19951 19413 22525.5 21357.5 20469.5 20061.5 19952.5 21830 20918.5 19448.5 20210.5 20644.5 19862 20044 20210.5 20183 20021 19336 19499 19467 19207.5 19720.5 19166 20047.5 20517.5 21496.5 20048.5 21740.5 19297.5 21037 19010.5 19895 20790.5 41135 48785.5 49287 47623 42068 47560.5 54617 55114 57079.5 43488.5 4-Hydroxypropofol 13929.5 14344 16842.5 18102 15874.5 19092 20688.5 24936 16063.5 21666.5 22962 22974 13371.5 18727.5 14884.5 14798.5 14813 14875.5 14012.5 15711.5 20373 19594 13227.5 14083.5 33900.5 17260 34606.5 17190 20654.5 19166.5 16819.5 13428 14735.5 17699.5 26994 19544 17478.5 17013 17417.5 16059.5 20273.5 20615 31074 17794 17757 35431.5 20581 14067.5 17102 26747.5 19507 16462 19995 15968.5 20869 17671 25942 13927 14139 14094 13462.5 14155.5 24048 12875 13221 13216 13594.5 13035 13041 13918.5 13581 13621 13200.5 Geranylacetone 6604.5 7102 6248 6902 6103.5 6656.5 6287 8076.5 6172 6471 7280 6315.5 7054 6501 6792.5 6649 6734 7818 6175 6667.5 6317.5 7180 7440.5 6887 7505.5 7748.5 7548.5 5926.5 6459.5 7718 7359.5 6738.5 7863.5 6898.5 8159.5 9110.5 8148 7928.5 8425 6858 7539 7912 6934 6367.5 7609.5 5892 6207.5 6163.5 6447.5 6514 6987 6898.5 7276.5 6064 7064 6965 7339 6650 7531.5 7524.5 6199 6342 7207 10052.5 10055.5 10498 9428 9913 11336 11153.5 11408 10951.5 10564 Salicyluric acid 60784.5 75960.5 102302 46544.5 56933 934392.5 59758.5 48821 47832.5 56938 66057 57366.5 86354 48172 52025.5 73285.5 55811.5 61038 73510.5 62634 91845 75142 87523.5 90218.5 52577.5 50938.5 97373 66982.5 47094.5 67221 46567.5 65001 52051.5 52312 51657.5 52843 49079.5 55829.5 51096.5 47078.5 44559 50666.5 51237 48055 46241 45964 43541 59217.5 56484.5 46684.5 85939.5 52804.5 61686 46007 54254.5 63252.5 91128.5 62760.5 59693 106415 52706.5 62678.5 55469.5 42040 41844 42107 41802 41689.5 40992.5 42286 41472.5 41646 42661.5 2-hydroxymexiletine 5021.5 4335.5 4926.5 4455 4962.5 7832 4873 4534 4839 5074 4355.5 4837 4764 4929.5 6139.5 5052.5 4467.5 4482 4561 4578 5040 5293.5 5057 5098.5 4711 4868 4803.5 4518.5 4349.5 4928.5 4737 4655 5281 5096 5362 5314 5114.5 4935.5 5225 4605.5 4883 4706 4602 4899.5 4834 4949.5 4405 4864 4821.5 4939.5 4710 5093 4717 4556.5 5744.5 5089 4501 5089 4811.5 5094 4674.5 5141.5 4467 5368.5 4892 5277 5363 5116 5117 5406 5723 5399.5 4916 L-argininium(1+) 5021.5 4335.5 4926.5 4455 4962.5 7832 4873 4534 4839 5074 4355.5 4837 4764 4929.5 6139.5 5052.5 4467.5 4482 4561 4578 5040 5293.5 5057 5098.5 4711 4868 4803.5 4518.5 4349.5 4928.5 4737 4655 5281 5096 5362 5314 5114.5 4935.5 5225 4605.5 4883 4706 4602 4899.5 4834 4949.5 4405 4864 4821.5 4939.5 4710 5093 4717 4556.5 5744.5 5089 4501 5089 4811.5 5094 4674.5 5141.5 4467 5368.5 4892 5277 5363 5116 5117 5406 5723 5399.5 4916 3-methyl-4-(sulfooxy)but-2-enoic acid 24256 21405 38527.5 19421.5 30928.5 31569.5 23197 19630 24436.5 29043 19530 22074.5 29471.5 21403.5 29932.5 26593 25225.5 21130.5 25393.5 20856 22296.5 23834.5 19780 35925 24202.5 24756.5 21881.5 24747 26149 20346 27178 22213 23970.5 20471 23416 19680 29291.5 22128 22039.5 22018 21228.5 20170 23675 27459.5 19491.5 21320.5 27700.5 24743 26431 22220 19636.5 20701 21699.5 34436.5 24122 24665 20462.5 26766 21880.5 22475.5 27489.5 19374 22994 20508 24656.5 16375 20998.5 22357 19684 21615 19204 18911.5 22196 S-Acetyl dihydroasparagusic acid 24256 21405 38527.5 19421.5 30928.5 31569.5 23197 19630 24436.5 29043 19530 22074.5 29471.5 21403.5 29932.5 26593 25225.5 21130.5 25393.5 20856 22296.5 23834.5 19780 35925 24202.5 24756.5 21881.5 24747 26149 20346 27178 22213 23970.5 20471 23416 19680 29291.5 22128 22039.5 22018 21228.5 20170 23675 27459.5 19491.5 21320.5 27700.5 24743 26431 22220 19636.5 20701 21699.5 34436.5 24122 24665 20462.5 26766 21880.5 22475.5 27489.5 19374 22994 20508 24656.5 16375 20998.5 22357 19684 21615 19204 18911.5 22196 4-hydroxy-3-nitrophenylacetate 20307 15613.5 16217.5 14016.5 16334 15824 15278 15402.5 15618.5 14227 13879 14376 15362 13960 16144.5 15999.5 16169 15605 17436.5 13964.5 16934.5 15383 15248 16048 16247.5 18872.5 15959.5 18285 16857 15359.5 17822.5 14477 15278.5 15116.5 15721.5 17756 19983 17385 15767 17652 14442 14761 15293.5 14865 14894.5 16943.5 13613.5 15319 15850 13757 14854 14309.5 16265 15079.5 15367.5 13114.5 13100 16055 14491.5 14940.5 14204 16203.5 15543 11902.5 11604 12306 11449 12519.5 11673 10984.5 11694 12991 11001.5 3-Methoxy-4,5-methylenedioxybenzoic acid 51062.5 38022 47550.5 36519 42346 46202 36144 39407.5 40319 34203.5 38695 37352.5 47174.5 36940.5 47943.5 40462 37928 36487 46058.5 44476 44301.5 32650.5 32348.5 63139 42336 41847.5 37158.5 43069 38080.5 45057.5 38651 38118 41247 38141.5 36940 37029 34932 36264 34414.5 37601.5 34021.5 36133.5 37626.5 41909 38760 33421 34239 34781 39106 33171.5 40477.5 36116.5 40553 37406.5 37238.5 43731.5 38646 66582 33949.5 44306 39426.5 45507.5 42144.5 32593 32133 34858.5 31747 31124.5 32260.5 39042.5 28131 30347 36136.5 Hexonic acid 376382.5 436654 508479.5 505979 317322 600226 319574 321930 342909 299156 340955.5 335533.5 502610 430462 282821.5 383430.5 370562 427221 454298.5 403830.5 312211.5 465020 387967 726284 358394 343618.5 300443 400632 366540.5 596177 359254 409752.5 420507.5 497696 252699 297228.5 322504.5 367959 402033 258965 272461 301334.5 385200 450791.5 286025.5 257801.5 250311.5 514063.5 360082 305185.5 384426.5 372794 406171.5 275997.5 366365.5 411668 479461.5 631952 367224 380909.5 415280.5 501290.5 371387 267386 264298 280438.5 279859 271956 256994 271814 248074.5 260125 277143 1,3-Dimethyluric acid 376382.5 436654 508479.5 505979 317322 600226 319574 321930 342909 299156 340955.5 335533.5 502610 430462 282821.5 383430.5 370562 427221 454298.5 403830.5 312211.5 465020 387967 726284 358394 343618.5 300443 400632 366540.5 596177 359254 409752.5 420507.5 497696 252699 297228.5 322504.5 367959 402033 258965 272461 301334.5 385200 450791.5 286025.5 257801.5 250311.5 514063.5 360082 305185.5 384426.5 372794 406171.5 275997.5 366365.5 411668 479461.5 631952 367224 380909.5 415280.5 501290.5 371387 267386 264298 280438.5 279859 271956 256994 271814 248074.5 260125 277143 Homoveratric acid 185613.5 218151 296233.5 224967 156627.5 280795 167718 193240.5 164713 155573 159613.5 160504 226785 204495.5 189307 184532.5 180780.5 204345.5 202393 183041.5 153777.5 289005 176856.5 298355 220667.5 171458 145041 195572.5 181312.5 262253 182987.5 192815.5 211097 221667 126640 159321 153770.5 205593 201329 126955.5 135854 163848.5 183453 345871 230789 127612 126741 255935 212720 168337 200756.5 174488 374402.5 168562 230816 276473 277827 272736 187623.5 244121.5 224868.5 215199.5 195088 205971.5 225489 236119 216207 212714.5 216407 232950.5 212330 226761 205888 2,6-Dimethoxy-4-propylphenol 83360 68718.5 57385 60688.5 141799.5 92893 170825 55213 67221.5 64617 83162 67604 60528.5 94263.5 57035.5 90785 79049 57467.5 93479.5 82553 104327.5 131116.5 104832.5 100864 65615.5 93299 140336 58332 74242 177669.5 69457.5 66275 71372.5 65540 72721 81385.5 105691.5 58304 70726.5 70933.5 85704.5 74548 59758.5 77906 62166.5 153351 68510 118530 65944.5 123869.5 67719.5 81274 80784.5 56674 100632.5 125659.5 74807.5 149623 159511 68383 110995 109573.5 165785.5 55673 56338 56332 55302 55191 56573 56999 56194 57886.5 56146 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 59084 56663 57864 55038.5 79575.5 70426 85685.5 53729 57852 55265 62242.5 55980 57731.5 64012.5 55876.5 65420 61459.5 56822 63200 61305.5 68199 80115.5 68339.5 74481 56125 65184.5 75753 57121 59612 94341.5 59201.5 56384 58917.5 58516 59319 62270.5 67323.5 53126 58986.5 57932.5 61240.5 58553 54777.5 62138 53364 80305.5 53957.5 71039.5 56391 70285.5 59779 60914.5 60974.5 52630.5 69748.5 77757.5 62049.5 87929 85973.5 55425.5 70313 71503 86226 51876 50765 52235.5 50431 51411.5 52344.5 52038 52656.5 52736.5 51514 Dihydro-5-(2-octenyl)-2(3H)-furanone 35277.5 35080 36358.5 36123 35220 36799 36813.5 37258.5 33188.5 38512.5 42227 38639.5 34139.5 43579 35134.5 39092.5 39287.5 35726.5 34323 39222 41149 45789.5 39616.5 35978 43502.5 41676 44931 31812 42863 44302 37998 41242.5 41102 41428 45286.5 40319 43485.5 43966 41094.5 41211 43057.5 43116.5 37352 40737.5 43033.5 35109 38758.5 35598 35466.5 43865 37895.5 40858 39808.5 38491.5 35726 36858.5 36473.5 35957.5 37131 39139 34862 38155.5 41783 36645.5 39594 33188 35228 37122 38122.5 36671 36212.5 35798.5 37955 (Z)-4-Dodecenal 6768.5 8745.5 7370 7459.5 7885.5 8410 6588.5 6214.5 6350.5 6271.5 7538.5 7403 17991 7044.5 7582.5 7818.5 7313.5 8147 7418.5 8383.5 6925.5 11403.5 9276.5 9620 6398 6897 8009 8370 6779 8453.5 7350.5 7084.5 7552.5 7763.5 6745.5 7788 6689.5 7477.5 8044 6329.5 7675.5 7260 6451.5 7005.5 7846.5 5877.5 6026.5 7689 7107.5 6705.5 6794 7038.5 8536.5 5609 7383 7318.5 7663.5 8473 7433.5 6335 6974 7837 7918.5 9757 10389 11206 11898.5 13588 9258 11400.5 10221.5 11680.5 10070.5 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 21328.5 19772 20961 18937.5 18354.5 21321 20247 18534.5 22181.5 19294.5 17621.5 20105.5 20504.5 22604.5 26275 19411 21445 20512.5 20806 19691.5 18806 19997 18431 25073.5 19878 20182 19242.5 20554.5 20187.5 19475.5 18820.5 19026.5 18299 18651 19261.5 17508.5 18042 19829 18171.5 20599 17469 19008 20808 21920 19497.5 20723 17551 20507 18981 19094.5 19475 19269 18543.5 20335 19309.5 19472 19978 19832 19229.5 18122 20721.5 20716 19544 21460.5 20686 52446.5 22180 21835 17960 21240 20791 18803.5 22384.5 N-(4-hydroxyphenyl)ethoxycarbothioamide 12520.5 12959 13994.5 18566.5 14474.5 15540 13062.5 14755.5 20012 13649.5 12812 13283.5 15693.5 29828.5 14829 14435.5 13161 12984 13962 14345.5 19534.5 13059 12236.5 25441.5 12973.5 13252.5 12812.5 13411 13230.5 14969.5 13186.5 12929 12980.5 13632 13415 11621 13412 12656.5 13457.5 12918.5 11755 12295 12171 13434.5 13000 14755.5 11743.5 12594.5 12584.5 12950.5 13465.5 13417.5 13043.5 15561.5 12389.5 14164 16008 14415.5 14657.5 14115 14470 13930 16056.5 10498 10845.5 13498 11474 11164.5 11119.5 11347 12004 11369 11642 2-(3-Phenylpropyl)pyridine 35675.5 12660.5 13889.5 12668 28467.5 14102 14723.5 12908.5 13393 12899.5 13868 12617 12780 14508.5 1205577 13139 13179.5 12756.5 13756.5 15022.5 14332.5 14552 14218 14491.5 12624.5 13816.5 15303.5 13222.5 13893 16879 13081 12672 13928.5 13378.5 13790.5 13453.5 13908 12666 13525.5 13903.5 13486 13680 12697.5 13309.5 12560 15014.5 12819.5 14536 12553.5 14549 12671 13488 12965 12628 14020.5 14444 13182 15799.5 14938 12952 17179.5 13954.5 17326 12435 12213.5 12226.5 12378.5 12108 12294 12527 12662.5 12525 12213.5 Nitrofurazone 23984.5 13557 20989 10805.5 20432.5 12862 17103 11652.5 15954.5 17068 20301 13198 16475.5 30177.5 21748.5 13179 20612.5 18755 16359.5 21533.5 12264 11573 11800 22047 12698 21801.5 20787 19710 20860.5 29925 22318 18821 17735 17530 17682.5 24117.5 26015.5 16959.5 20093.5 25685.5 20027 21846.5 12431 11258 17914 10360.5 19104.5 12504 11821 12757 13869 12112.5 11952.5 24877 11933.5 11588.5 12927 12709 13324 11637.5 11411.5 19128.5 21282.5 14096 11960.5 14924.5 12958 13088.5 13600.5 15229 14692.5 13222.5 13790 1-(Methylthio)propyl propyl disulfide 23984.5 13557 20989 10805.5 20432.5 12862 17103 11652.5 15954.5 17068 20301 13198 16475.5 30177.5 21748.5 13179 20612.5 18755 16359.5 21533.5 12264 11573 11800 22047 12698 21801.5 20787 19710 20860.5 29925 22318 18821 17735 17530 17682.5 24117.5 26015.5 16959.5 20093.5 25685.5 20027 21846.5 12431 11258 17914 10360.5 19104.5 12504 11821 12757 13869 12112.5 11952.5 24877 11933.5 11588.5 12927 12709 13324 11637.5 11411.5 19128.5 21282.5 14096 11960.5 14924.5 12958 13088.5 13600.5 15229 14692.5 13222.5 13790 Vanillylmandelic acid 42606 45665 49023.5 39872 46170.5 43335.5 41414.5 37746.5 42005 41322.5 37169 37652.5 40996.5 47375.5 42269 41345.5 42857.5 46497.5 44132.5 46386.5 35556 37370.5 39937 54882.5 41351 40439.5 37225 39511 39984.5 50453 42834 47337 37688.5 43483 39894 38018 40007.5 35554.5 37972 37171 36566 38921.5 48218.5 41364.5 35326 33349.5 55146.5 38056 43895.5 36472.5 39330.5 40338.5 42691.5 75935 44382.5 35699 43599 42446 38396 43084.5 44078.5 45821 45353 28424 28183 30655.5 29312.5 28267.5 29037.5 31215 27938.5 29582.5 29523.5 5-Acetylamino-6-amino-3-methyluracil 168993 164784.5 333056.5 226695 114187 235652.5 178648 121302.5 189985.5 93216 183911.5 141874.5 318577 184211 113590.5 184358 153475.5 179688.5 166922.5 168935.5 150340 477539.5 183524 323182.5 135816 138933.5 136293.5 228973 202611.5 279992 184853.5 234368.5 255155.5 540057.5 113496 113724 166548.5 138233.5 178974 92869.5 110757.5 133263.5 296111.5 180753 105957.5 104652.5 94605.5 313706.5 219124.5 109562 167857 174883.5 340201 113028 217987 216630.5 248622.5 319732.5 164745 190108 181845 245150 217122 72227.5 72679.5 73444.5 72697 72191 72135 72312.5 72059 72162 71618 Metharbital 30899.5 33239.5 45631.5 37771.5 26727.5 42101.5 30706 28732 35347.5 29523 33421 31824 46463.5 35153.5 29120 32496.5 32397 35223 34781.5 32275 30541 57791.5 32743.5 57516.5 29114 32366 30540 37010.5 36214 45805.5 39358 39016.5 39032 63203.5 28732.5 29938 37853.5 31387 34800 26241.5 28729.5 29914.5 42439.5 39620 26129.5 27644.5 28518.5 45491.5 35981.5 28332 33968.5 33700.5 46233 30780.5 37742.5 40508 43922.5 50228.5 32077 36975 36918 39116.5 35787 22344 22452 22569 22931 22745.5 23507.5 23221 23052 23101 22391 3-Amino-1-methyl-5H-pyrido[4,3-b]indole 30899.5 33239.5 45631.5 37771.5 26727.5 42101.5 30706 28732 35347.5 29523 33421 31824 46463.5 35153.5 29120 32496.5 32397 35223 34781.5 32275 30541 57791.5 32743.5 57516.5 29114 32366 30540 37010.5 36214 45805.5 39358 39016.5 39032 63203.5 28732.5 29938 37853.5 31387 34800 26241.5 28729.5 29914.5 42439.5 39620 26129.5 27644.5 28518.5 45491.5 35981.5 28332 33968.5 33700.5 46233 30780.5 37742.5 40508 43922.5 50228.5 32077 36975 36918 39116.5 35787 22344 22452 22569 22931 22745.5 23507.5 23221 23052 23101 22391 Tacrine 10925.5 10999.5 13853 11480 11585 14139 13290 23410.5 11209 9735.5 11730.5 11013 14074.5 12181.5 21464 11679 11235 10963 12069.5 11696 11445 19786 11632 18454 9896 12135 12335.5 11466.5 11802.5 17972 12606 12393 12507.5 19808.5 11545 11225.5 13714 10588 11309.5 10056.5 10541 10927 13328 12693.5 9552.5 12437.5 9419.5 15145 13074 10619.5 11677.5 11171.5 15472.5 10798 13351.5 15547 15051 16963 13682.5 12394.5 12356 13678.5 14278.5 7897 7784 8475.5 7941 7854 8205 8092.5 8285 8818.5 7452.5 (Cyclohexylmethyl)pyrazine 10925.5 10999.5 13853 11480 11585 14139 13290 23410.5 11209 9735.5 11730.5 11013 14074.5 12181.5 21464 11679 11235 10963 12069.5 11696 11445 19786 11632 18454 9896 12135 12335.5 11466.5 11802.5 17972 12606 12393 12507.5 19808.5 11545 11225.5 13714 10588 11309.5 10056.5 10541 10927 13328 12693.5 9552.5 12437.5 9419.5 15145 13074 10619.5 11677.5 11171.5 15472.5 10798 13351.5 15547 15051 16963 13682.5 12394.5 12356 13678.5 14278.5 7897 7784 8475.5 7941 7854 8205 8092.5 8285 8818.5 7452.5 C12:1 35051.5 36980.5 45034.5 40037.5 30348 40500 34176 46644.5 34296.5 48077.5 76635.5 51858.5 54261.5 51036.5 55104 40538 37707 57632 35253 43991.5 36470.5 63894 61130.5 47758.5 32494.5 34460 33022 30373 35053 47997 37172 60644 35430 60009.5 34267.5 30984.5 72357.5 33995 37657 32953 31927.5 32117.5 69132 59526 38631 31198 51565 30548.5 46261.5 42869.5 34733.5 32104 60193.5 35704 31583.5 29385.5 44904 39361 50746.5 61663.5 35307.5 34445.5 40680.5 31534.5 37732 29619 31568 35383.5 37258.5 33656 33252 33266 37531.5 Clavulanate 20047 18376 19953 23864.5 23250 21585.5 18310.5 20036.5 22588 19326 17515 21310 19561.5 20755.5 20005 20548.5 19413.5 19151.5 21744 18021.5 19077 18025 18192 19916 20078.5 20984 18637.5 23269 18574.5 18683 19191.5 17998.5 18771 18081 17739 16968 19543.5 19052 17472.5 21451.5 18059.5 18978 19702 19571.5 17626.5 17682.5 18345 18259.5 17772 18839 17882 18643 17091.5 22092 17962.5 19708.5 17991.5 19339.5 17200 19247.5 114847.5 20152 19541 16785.5 15815 17012.5 16511.5 16782 15687 16779.5 16272 17910 16107.5 (S)-Isowillardiine 12893.5 11445 12342 13507.5 12341.5 11945 11859 11460.5 12816.5 11310 10527.5 11014 12994.5 11723 11440.5 13131.5 11687 11788.5 12267.5 11208.5 11782 12504 11864.5 13104 11529 11807.5 11202.5 12549.5 11200 12389 11286 11290 10719.5 11053.5 11092.5 11697.5 11197 11597.5 11839 12394 11219.5 11982 11982.5 11635.5 10583.5 11155.5 11922 12052 10699 11358.5 11809.5 11371 11823 12538.5 12645 11981 10874.5 12467 10969 12744.5 56201.5 12319.5 10877.5 11509.5 10389 11483.5 10629.5 9863.5 10725 10373.5 9240 12115 11265 2-(4-Methyl-5-thiazolyl)ethyl propionate 12051 10468 13648 12348 11152.5 12994 10148 9600.5 11989 9888.5 10823 10796.5 13209.5 11929 11314 12243 10778 10736 11274 11332 11612 14075.5 11673.5 15616.5 10006 10228.5 11417.5 13449.5 12284 13564 11063.5 11205.5 12129 15455 10299.5 10538 9973 10800.5 11500.5 9560.5 10416.5 11148 13885 11602.5 9739.5 9986.5 9069 12189.5 11517.5 10377.5 10957 11520.5 12332.5 11926 12252 11964.5 12332 12769.5 11111.5 12806 27591 12918.5 12500.5 10151.5 9343 9444 10059 11506 9298.5 8957.5 8818 10794.5 9658.5 Mimosine 12051 10468 13648 12348 11152.5 12994 10148 9600.5 11989 9888.5 10823 10796.5 13209.5 11929 11314 12243 10778 10736 11274 11332 11612 14075.5 11673.5 15616.5 10006 10228.5 11417.5 13449.5 12284 13564 11063.5 11205.5 12129 15455 10299.5 10538 9973 10800.5 11500.5 9560.5 10416.5 11148 13885 11602.5 9739.5 9986.5 9069 12189.5 11517.5 10377.5 10957 11520.5 12332.5 11926 12252 11964.5 12332 12769.5 11111.5 12806 27591 12918.5 12500.5 10151.5 9343 9444 10059 11506 9298.5 8957.5 8818 10794.5 9658.5 gamma-Glutamyl-beta-aminopropiononitrile 23910 23242 26516.5 24233.5 24630.5 26069 21414 25320.5 24868.5 21763 24821 25159 26408 24983 20811.5 25544.5 23375 28286 24972 25289 24127 27302.5 22731 38094.5 23309.5 25386.5 22458 26825 27916 28672 24955 26350 27562 35100.5 24706 29184.5 29869 24401 27580 23492.5 24758 22634.5 27309.5 30881 21212.5 23690.5 22010 27016.5 25009 24283 24131 23904 28378 25158.5 27766 29766.5 33028.5 31758 24544.5 25544.5 29668.5 24466.5 24448 25875.5 20894.5 25389.5 24137 22608 26313 26746 28007.5 26164 21836.5 4-Vinylphenol sulfate 42865.5 33166 31986.5 42000.5 43285.5 39340.5 32578 32223.5 33779 28820.5 57894 44216 123902.5 35931.5 61972 34012 37759 34196.5 33911 30691.5 78685 69135 33944.5 44316.5 33176.5 63159.5 43059 37576 95091 51768 39555 40260.5 41472.5 55601.5 39124 36602.5 62152.5 58004 33061 40257.5 34591.5 56211.5 24142.5 68264.5 27909.5 25233 24509.5 40671.5 31896 28552.5 34561 32981 30235 33401 98536 87165 38961.5 41283 28610.5 31164 27736.5 41441.5 35224 27718.5 26812 28595 26104 25679 28577.5 28023.5 26024 26246.5 33753 Potassium 2-(1''-ethoxy) ethoxypropanoate 337339 371004 320542 352954 271330.5 235504 306457.5 307377.5 307401.5 324213.5 273917.5 280614 240456.5 390253 261859 267366.5 307382 362898.5 374296.5 265388 429322.5 280441 255396.5 202423 350568.5 337029 310534.5 265475 329105.5 268109 372463 306080.5 376272.5 295201.5 418197 335113.5 314795.5 344171 347975.5 370564 432005.5 333404 270401 288881.5 457185 342962.5 191128.5 334447 211137.5 350921 360329.5 286048 258286.5 252315.5 256599 294396 370694.5 188810.5 270724 230588 310473 330730.5 262691 192007 194269 188737.5 199200.5 193592 195066 190346 191193.5 196910.5 193489.5 4-Methoxycinnamic acid 337339 371004 320542 352954 271330.5 235504 306457.5 307377.5 307401.5 324213.5 273917.5 280614 240456.5 390253 261859 267366.5 307382 362898.5 374296.5 265388 429322.5 280441 255396.5 202423 350568.5 337029 310534.5 265475 329105.5 268109 372463 306080.5 376272.5 295201.5 418197 335113.5 314795.5 344171 347975.5 370564 432005.5 333404 270401 288881.5 457185 342962.5 191128.5 334447 211137.5 350921 360329.5 286048 258286.5 252315.5 256599 294396 370694.5 188810.5 270724 230588 310473 330730.5 262691 192007 194269 188737.5 199200.5 193592 195066 190346 191193.5 196910.5 193489.5 Cymarose 337339 371004 320542 352954 271330.5 235504 306457.5 307377.5 307401.5 324213.5 273917.5 280614 240456.5 390253 261859 267366.5 307382 362898.5 374296.5 265388 429322.5 280441 255396.5 202423 350568.5 337029 310534.5 265475 329105.5 268109 372463 306080.5 376272.5 295201.5 418197 335113.5 314795.5 344171 347975.5 370564 432005.5 333404 270401 288881.5 457185 342962.5 191128.5 334447 211137.5 350921 360329.5 286048 258286.5 252315.5 256599 294396 370694.5 188810.5 270724 230588 310473 330730.5 262691 192007 194269 188737.5 199200.5 193592 195066 190346 191193.5 196910.5 193489.5 Harmalol 34806.5 33429.5 33830.5 32770.5 33598 35074.5 39753.5 33065 37502.5 45325.5 36676 34763.5 35164.5 33468.5 29899 37265.5 36463.5 37915 37342 36043.5 36542 42047.5 41895.5 35980.5 37283.5 48146 37345 38751.5 38261.5 36489.5 39603.5 37422.5 45034 54217.5 62062.5 52948.5 45211 45932.5 46722 45476.5 47190 42530.5 37660.5 33161.5 38120 30965 32333.5 35602.5 169122.5 37260.5 37530 34486.5 36775.5 38675 39723.5 39060.5 39473.5 37920 40851 40934.5 35120.5 32578.5 33799.5 57979 46440 58082.5 60329 50054 65616.5 57975.5 73698.5 60669 41570.5 cis-4-Decenedioic acid 55697 56736.5 66670.5 49627 54711.5 69148.5 60501.5 64102.5 57920.5 65991 52746 53174 56493.5 57102 66169 53054 52132 58639 66608.5 59049.5 56283 54336 51614.5 56899 58144.5 58861.5 49216.5 54582 55470.5 63402.5 55098 60747 57418.5 61554.5 65435.5 57461 62001.5 58121 57325.5 57913.5 54328.5 56286 86113 68750.5 59498 60869 63660 56810 140171 58449 59426.5 56112 62628 72662.5 61204.5 53565 63791.5 61196 59157.5 68512.5 63716 56216.5 57618.5 91353 93807 101612 97193.5 93348.5 102211 109114 106116.5 102362.5 87507 Hydralazine acetone hydrazone 55697 56736.5 66670.5 49627 54711.5 69148.5 60501.5 64102.5 57920.5 65991 52746 53174 56493.5 57102 66169 53054 52132 58639 66608.5 59049.5 56283 54336 51614.5 56899 58144.5 58861.5 49216.5 54582 55470.5 63402.5 55098 60747 57418.5 61554.5 65435.5 57461 62001.5 58121 57325.5 57913.5 54328.5 56286 86113 68750.5 59498 60869 63660 56810 140171 58449 59426.5 56112 62628 72662.5 61204.5 53565 63791.5 61196 59157.5 68512.5 63716 56216.5 57618.5 91353 93807 101612 97193.5 93348.5 102211 109114 106116.5 102362.5 87507 (S)-9-Hydroxy-10-undecenoic acid 38230.5 36839 39068.5 33592 31157.5 37824 41559 34974 35962 40992 34024 33820 36030 36760 42553.5 35601 34404.5 37218.5 34838.5 36446.5 35950.5 37151 34420 37203.5 33971 35640 32643.5 32214 33826 39514.5 35825 43027.5 39078 36315.5 40585 34895 39203.5 40432.5 37049 35300 34605.5 36968 40757 35557 36233.5 32486.5 31830.5 35224.5 43566 38573 35587.5 35578 37548 36578.5 35335.5 37867 41999.5 38709 35433 36039.5 34994 35602 38694 46598.5 52073 48222 50569.5 45756.5 48190.5 52278.5 51601 50502 46547.5 (S)-gamma-Calacorene 8576.5 7917.5 14730.5 8065.5 7067 9238.5 12571.5 9020.5 8805.5 9165.5 9183.5 7553 9155.5 8633 9495 8533 7566.5 8540.5 8565.5 8449.5 8513 7942 8960.5 10452.5 7016 8242.5 7288.5 7686.5 8334 9335.5 8078.5 10344 8965 9839 10685 7588.5 11030 10918.5 8730.5 8207 8275 8201.5 9983 8461.5 8315 7327 7250.5 8103 10148.5 8098.5 8074 7010 8223.5 7993 8333 8294 12776.5 8265.5 8618 8513 7714 7920.5 8258 8487 9253.5 7679.5 9968.5 8833.5 8999.5 7854.5 9762.5 8410.5 9217.5 (3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol 8576.5 7917.5 14730.5 8065.5 7067 9238.5 12571.5 9020.5 8805.5 9165.5 9183.5 7553 9155.5 8633 9495 8533 7566.5 8540.5 8565.5 8449.5 8513 7942 8960.5 10452.5 7016 8242.5 7288.5 7686.5 8334 9335.5 8078.5 10344 8965 9839 10685 7588.5 11030 10918.5 8730.5 8207 8275 8201.5 9983 8461.5 8315 7327 7250.5 8103 10148.5 8098.5 8074 7010 8223.5 7993 8333 8294 12776.5 8265.5 8618 8513 7714 7920.5 8258 8487 9253.5 7679.5 9968.5 8833.5 8999.5 7854.5 9762.5 8410.5 9217.5 Dodecanoic acid (FA12:0) 414973.5 326976 1572701.5 352184 239851 337384.5 1601888.5 256304 393551 341437.5 605248.5 398576.5 399665.5 404317 309673.5 423478 395235.5 531880 324453.5 474361.5 345642.5 403274 456412.5 558377 265567.5 280232.5 272595.5 256903.5 306022.5 427954.5 290395 598649 324820.5 549419 558566 244996 801522.5 809724.5 323109 284906.5 222591 246290.5 466080 373643.5 391698.5 248387.5 545044 240298.5 439010.5 318105 265696.5 273529.5 385675.5 253962.5 237141.5 208365 1231714 356242 285706 405069.5 294517.5 277179.5 417910 212444.5 289199.5 214580 233081.5 241363 222172 220629.5 228667 209253 271417.5 Sulfo-Cys 29767 23072 22647 21491 20185 21803 21421 25540 26119 22209.5 20490.5 50598.5 24597 21972.5 28153 29080 27782 35818.5 42273.5 32283 27912 32013 22965.5 22894.5 22944 25593 20223 25496.5 20420 30923 25296 20339.5 22715.5 34331 20493.5 19734.5 22013 21329 19545 23652.5 18229 19596.5 65832.5 26604 26156.5 82552.5 20659.5 25974 22424.5 20074 22244.5 20003.5 21051 27187.5 20455.5 20698.5 21509 24539 23957.5 21839 20185.5 26170.5 22068 19918.5 26923.5 20265 20808 28164 19357.5 19767 18097 22872.5 21401 (alpha-keto-dimethyl-delta-N,N-Dimethylguanidynol) valeric acid 14922 14944 15462.5 14652.5 14422.5 14964.5 15355 14519 15916 14991 14070.5 14317.5 13963.5 14127.5 14872 14631.5 14061.5 29089 15924 14574 14952 14045.5 14071 15852 13785 15255 14415 16678.5 14241.5 14024 13832 14139.5 14239.5 14563 14819.5 14291 14460 14588.5 14398 14318 13713.5 14482 15255.5 14987.5 14324 14346.5 14244.5 15164.5 17332.5 14886.5 14420 14169 14038 14812 14743 13517 14538 14762.5 14143 14638 14723.5 14432.5 14405 38505.5 44434.5 47051 42681 41920 47494.5 52545 53069.5 54306.5 41028 Capryloylglycine 16649.5 28492.5 16780.5 19880.5 16013 18142.5 17447 17572 17480.5 17596.5 17801 18692.5 17091 15997.5 18341.5 17961 19064 20380.5 19855 17712 22029.5 16910.5 16460.5 17599.5 24136.5 20486.5 17662.5 19349 21482 21354 19365.5 23695.5 17025.5 15468.5 17783 16263.5 18598.5 18517 16443 17304.5 19109.5 17986 18670.5 17187.5 15559.5 17203.5 17287 17894 15848 17671.5 19180 20178.5 20293.5 15969.5 19075.5 19789 19242 17001 18151 21585.5 17834.5 19222 16819 30559 36013.5 32154 31333.5 35939 33913 33623 30945 37761 32462 4-ethylphenylsulfate 21743 28685 24392 93906.5 65448 27605 61890 19267.5 28408.5 18845.5 22574.5 23683 44932 35018.5 32634 27966 18214.5 32606 22293.5 22697.5 41729 39226.5 21846.5 47729.5 25820 27911.5 20282 28139 45355 113244 21935.5 21597 24990 34594 212648.5 28159 20275.5 42730 23872 31125 20845 27566.5 16891 36793 20247 16613 16577.5 23427.5 24586 22087 27061.5 33308.5 21421 19802 52042 48148.5 21928 20891 18565 22126 22510.5 30746 24073 18265 18290.5 18319 18948.5 18711 17934 18934.5 17719 17956.5 19121.5 Sebacic acid 229615.5 218620.5 230984 210660 218234 229024.5 240989.5 228080.5 229288.5 221362 211883 236157 232230.5 218252 215912 213816 211087.5 217141 235287.5 218165.5 217365 212662.5 212514 226570.5 216719.5 213647 209318 229737 212243.5 216752 209862.5 223883 222126 218168.5 216122 211358 216727 217106 212044 216257 211270 217684 289372.5 224454 216628 211001 220463 216854.5 238082.5 223069 215684.5 219544.5 219233.5 227410.5 219736 211931 230352 221513 222854 230616.5 215261 218144.5 218378.5 671475 752928.5 818396.5 710274 672626.5 758695.5 871238 827229 820911 621900 Alanyl-Isoleucine 183891.5 162878 195094.5 166329.5 171073.5 172334 180811.5 170608 172769 177568 184832.5 206471 210309.5 165478 196352.5 179023.5 183412.5 171258.5 169258.5 161174 192193.5 187119.5 209476.5 190091.5 167038.5 183086.5 169885.5 180910 171056.5 168489.5 171843 169152.5 194594.5 166017.5 189899.5 182386.5 160396 198785 184912.5 168658.5 196151.5 175571 185387.5 194045.5 160484.5 171784.5 164277.5 184731 174026.5 171771 160969 174639 172530 174712.5 176871.5 160240 168512.5 161361 185697.5 193038 171983 168095 182308.5 290717.5 286771 324762.5 297317.5 289638.5 303924.5 337053 322898.5 307060 276203 3-Hydroxynonyl acetate 28297 27376 26825 25004.5 23057 32054.5 27633.5 24576.5 30603.5 25647.5 32690.5 28751.5 33217.5 28910.5 35591 26716.5 25425.5 25928.5 26426 30173 26897 28400.5 28200 28607.5 29803.5 28880.5 23558 27932.5 26163 33606.5 25585 33432.5 32373.5 34717 27690.5 25018.5 27938 26481.5 29912 25417 25518 30605 32942.5 24491 28069.5 21293.5 23858 24003.5 29058 26892.5 24657 23432.5 41830 24325 23916.5 22455 26321.5 26617.5 26619.5 27008 24598 29779.5 34083 39838 45271.5 45947 42054 43076.5 41706 47651 43509.5 46424.5 40054 Alanyl-Asparagine 27869.5 27218 27836.5 27320.5 28038 29722 28661 29891.5 28472 28437 27220.5 35890.5 28403.5 29773.5 31122 28501 27759 28490 30861.5 26043.5 28612.5 28790 27162 29741 29489 28341 26375 31475 29326 29844.5 27836 28608 28396 28670.5 27586.5 29653.5 29265.5 26747.5 27345.5 29712 29043 28343.5 28177 31144.5 28706 28068 26313 27308 27236.5 29076.5 27418.5 28997 27906.5 34985.5 27842.5 27831 26680.5 28853.5 27693.5 29100 27076.5 29068.5 30429.5 59381 59777 66500.5 65923 64220.5 62595.5 72746 64647 69209.5 60793.5 Tryptophanamide 23476.5 19950.5 22317 19622.5 20269.5 20100 20342 20451 19659.5 22846 25105.5 107389.5 20163 20550 20741 19865 21428 20536 29016.5 19896 21028.5 19881 21044 20117.5 20506.5 20211.5 19782 25554.5 20794.5 21878.5 20634.5 20106 20525.5 22390.5 24497 20478.5 20175 20466.5 20800.5 21237.5 20625.5 20387 21223 50050.5 20092 91539.5 19807.5 19798.5 23422 31585.5 19997.5 21977.5 19924 32189.5 20400 20055.5 19970.5 20075.5 19770 23118 19682 20105.5 19946 21661 21116.5 22076.5 21762 21088.5 21522 21733.5 21297 21411 21186 L-Acetylcarnitine 50259 48432.5 48680 45896.5 47548 48644.5 53818.5 46722.5 49966.5 47288 45500.5 70653.5 48513 46526 48264.5 48889 46303.5 47038 52601.5 45360 45296 44846.5 45730 48379 49920 46092 44417.5 53948.5 46904.5 47535 46032 46089 45794 45688.5 45915.5 46460.5 45731.5 45676 45823 50908.5 44839.5 47466 55567 56576 45824 64603.5 45385.5 47561.5 50487.5 47729.5 48699 47742.5 47108.5 50534.5 46981 45982.5 46335 52594.5 46891.5 47859.5 44854 48392.5 47713.5 111710 118006.5 132980 114503 113049.5 123128 138710.5 136240.5 133839 106353.5 O-methoxycatechol-O-sulphate 249038 272426 309503 420601 554136 351149 546006 426071 299621.5 156873.5 275613.5 180636.5 328501.5 172827 166075.5 212899.5 191950.5 227031.5 271823 284441 199384 346043 232394.5 837553 297844 285796.5 485489 336608 204331 498312.5 253816.5 203343.5 206946.5 388137.5 152933 267255.5 266029.5 233301 429645 195146.5 555946.5 207106.5 108580.5 175925.5 120804.5 134065 111711.5 498025 145749.5 230635.5 196433 195162 154750 269414 294089 354449 541002.5 1317070.5 152720 288393.5 221314 339027 365778 104066.5 105099 106818 103808 110687.5 105713 113374.5 102950.5 103507 115164.5 Daucic acid 234132.5 239414.5 217095.5 244877.5 276862 265082.5 238293 244247.5 257490.5 231561 228056.5 247365.5 245465.5 215985 219991 241415 262753.5 245938 260162.5 246837.5 276017.5 224193 219414.5 255633.5 242317.5 249468.5 283885.5 227995.5 237568 250787.5 242845.5 231926.5 228020.5 245258 235884 217238.5 234619 226484.5 240117.5 253630 255826.5 220113.5 243574.5 222389.5 222842 221894.5 201072 250847.5 214382.5 247143.5 245145.5 214887 228480.5 236513 224652.5 237860 256961.5 312716.5 200606.5 220113 207156 248920.5 257081 164515 159372.5 163347.5 158432 164246 167606 161408.5 157855 182376 164288 Polystyrene sulfonate 234132.5 239414.5 217095.5 244877.5 276862 265082.5 238293 244247.5 257490.5 231561 228056.5 247365.5 245465.5 215985 219991 241415 262753.5 245938 260162.5 246837.5 276017.5 224193 219414.5 255633.5 242317.5 249468.5 283885.5 227995.5 237568 250787.5 242845.5 231926.5 228020.5 245258 235884 217238.5 234619 226484.5 240117.5 253630 255826.5 220113.5 243574.5 222389.5 222842 221894.5 201072 250847.5 214382.5 247143.5 245145.5 214887 228480.5 236513 224652.5 237860 256961.5 312716.5 200606.5 220113 207156 248920.5 257081 164515 159372.5 163347.5 158432 164246 167606 161408.5 157855 182376 164288 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 124440 136739 130887.5 131151.5 146996 143283 133081 128910.5 152983 125683.5 119181 130681.5 120606.5 125890.5 122029 149463.5 153054.5 149288 146611 126175 141528.5 118109 134863 118677 152018 142348.5 156532.5 144146.5 158540 129225.5 142237.5 126437 134463 125902.5 121323.5 166007 148901 127975 126159.5 135703 133768.5 131148 124066.5 117361.5 146755 168742.5 156490 132201.5 128381 132539 158169.5 144283 125945 144747 115627 123204 114170 144005.5 120524 118331.5 122166.5 146771 140224.5 141434.5 137973 137980.5 137678.5 138399.5 138455 126145.5 128350.5 158977.5 126831 Levamisole 95513 96567.5 98753 96164 101063.5 103881 114575 138371.5 113538 87811 86562.5 92254.5 100074.5 90055.5 94327.5 108364.5 103856.5 100651 106785.5 89734.5 102147.5 100482 96904.5 106404 105964.5 101697 107754 134917.5 105424 98356.5 98274.5 90311 97363.5 98618.5 87485.5 110739.5 104841.5 101595 93670 102639.5 102384 93941 86591 90492 96867 115922.5 102447 102649.5 91903.5 94591.5 103752.5 99962.5 88856.5 407556.5 92378 95910 93418 124050.5 91499 90076 92193 100446 100884.5 96323.5 97192 99384.5 96634.5 99857.5 96416.5 91150.5 91283.5 106086 93332 Tryptophan 485815.5 592812 579487.5 503386.5 603306 605897 598167.5 624556.5 614536.5 550086.5 499038 514761.5 512222.5 557335.5 481700 610147.5 559205.5 628333 538966 498991.5 593034.5 528494.5 548734 450293 648035 577608 636145.5 611097.5 600800.5 549658 647802 528001.5 605483.5 521286 622001.5 583044.5 534157.5 596871 601218 634522.5 564270 623260 419397.5 502482.5 580540 580468 446566.5 598833.5 547073 586538.5 649418 650369.5 524059 471581.5 581086.5 589418 470855.5 501435 514363 512595 503617 679904 638204 770070.5 672689 731475.5 853504.5 740903.5 748667.5 721497.5 836805.5 848961 772091 Serinyl-Valine 104506 128977 124509.5 105736 128000.5 129914.5 125732 128168.5 120087 111072 115662 135159 117196 120139 109617.5 123004.5 111907 134506 114050 110665.5 130381 119634 124651.5 112188.5 133329.5 126925.5 133360 133414.5 126067 118828.5 138505 116469 115899 117348.5 130715.5 127271.5 116262 113552.5 127725 132956 114438.5 129492.5 100586 120499.5 123805 144807.5 97973 120266 121816 116091 135891 123862 115091 111849.5 125001 126199 111156 111384 115014 114653.5 110543.5 141918.5 132867 241196.5 214837.5 248286.5 253868.5 231126 248703 258828.5 269750.5 240806 236532.5 Bufotenin 28585.5 29641.5 30360.5 29101.5 31636 31592 39665.5 30984.5 32213 30123 28761.5 30737.5 29252 30048 29281 32274.5 30080.5 30929 30421.5 28376 30585.5 30094.5 30325.5 32720.5 32277.5 31976 32340.5 30267.5 30401 30462 32875 36723 31777 32160 35532.5 32755 31415 32155.5 32410 32943 31895 32009.5 27725.5 29135.5 29558 32278 27714 31106.5 30231.5 31614.5 31873.5 32190.5 28529 30321 30780.5 31153 28757 32244 29364 29487 28912 32422 31837.5 64382 66704 69617 70170 63492 67343 69785.5 75952.5 74709 63758 (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 48726 43397 39666.5 36884 48070.5 53895 50639.5 40674 47761 47281.5 38120 40136.5 38624.5 37769.5 49815 41184 36553.5 43308.5 47332.5 40714.5 106256.5 39638 39410 43127.5 43184.5 45686.5 42562 43468.5 41007 48703.5 40678 41264.5 47908 43847.5 46003 39014 50499.5 46470.5 40709 45709 43112 41889.5 43237 39117 39611.5 36432.5 34711 44039.5 37815.5 42863.5 41833 46102.5 38652 46608 46461 42760.5 40358.5 42403.5 37433 45181.5 40147.5 48601.5 45523 76817 76498 78864 78686.5 69905.5 77462 83798.5 77554 87678.5 74497.5 Lipoamide 17849.5 18033 16767.5 16927 17209.5 18797.5 17232 20147.5 17577.5 17570.5 15234 17166.5 19345.5 17134 21011.5 19123.5 18333 17649 18615.5 19103 16958 16135 14678 18848.5 18078 17422.5 18480 18946.5 17052.5 17789.5 17480.5 16367.5 17002 17779.5 19606 17932 17708 14767 17855.5 19590 16280.5 17191 19589.5 17277 16866.5 18468 14321 17294 15949.5 16999 19305.5 16015 18693.5 16752.5 15595 21515.5 17178.5 20316.5 15389 17252 17263.5 18418 18236.5 16200 16270.5 16542 16993.5 17310.5 15891.5 16115 13958 16397 17520 2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine 17849.5 18033 16767.5 16927 17209.5 18797.5 17232 20147.5 17577.5 17570.5 15234 17166.5 19345.5 17134 21011.5 19123.5 18333 17649 18615.5 19103 16958 16135 14678 18848.5 18078 17422.5 18480 18946.5 17052.5 17789.5 17480.5 16367.5 17002 17779.5 19606 17932 17708 14767 17855.5 19590 16280.5 17191 19589.5 17277 16866.5 18468 14321 17294 15949.5 16999 19305.5 16015 18693.5 16752.5 15595 21515.5 17178.5 20316.5 15389 17252 17263.5 18418 18236.5 16200 16270.5 16542 16993.5 17310.5 15891.5 16115 13958 16397 17520 Indolelactic acid 99341.5 109164.5 114633 101269 108156 146783 123212 97103.5 128520.5 96979.5 115909.5 108762 114235.5 98615 156473.5 106519.5 105290 104838.5 105391.5 92436.5 98532 108439 94205 113773 114816 91719.5 115098.5 119769.5 130646 130901.5 105118 93499 111203.5 98083.5 108084 112069.5 103960.5 88317 102898.5 106318 108643 106620 77317.5 112184.5 99802.5 114163.5 81850 121444 136867.5 98587.5 97621.5 101489.5 108828.5 86359.5 111954 120005 118057.5 112562.5 110799.5 100869.5 114064.5 117935 109143.5 154554.5 136460.5 139137.5 132486 154490.5 136796.5 148886.5 142894.5 120297 138557 N-Methylcalystegine C1 116074.5 147187.5 142413 123059 141288 154549.5 149627.5 153015.5 145700 129870.5 118999 127499.5 122756 131695 126706.5 143779.5 137609.5 147604.5 129852 114356 140837 130546 128786 115226.5 152036.5 138678 156888.5 152312 149426.5 134693.5 153003.5 120332 148769.5 124508.5 152334 145177.5 124578.5 139477.5 143079 156139.5 134577.5 150519 96136 119249.5 137608 142901 99193 149219 134533 139153.5 155467.5 158432.5 141492 105537 139072 149588.5 115124 122445 123706.5 121570.5 122210.5 167049.5 155167.5 202080 174251.5 190967.5 215936 195102.5 193172 193388.5 212422 213635.5 197082 Pantothenol 14637 10246.5 13296 11366 13569 11440.5 11059 19229 12240 10918.5 10525.5 10986.5 11698 9917 11134.5 14680.5 14429 13324 13195 10240.5 12733 11304.5 11680 9775 10162.5 20453.5 10110 11320.5 10133.5 11972 15999 12758 13881.5 10859.5 13095 11451.5 12908.5 12491.5 10654 11537.5 13344.5 19365 14919 18766.5 13331 11802.5 10311.5 15438.5 11652 12929 17872.5 34184 11247.5 20899.5 12403.5 13287.5 11050.5 13533.5 13978.5 14031 10339 11556.5 12287 27850.5 12616.5 14794 20320.5 15056.5 14022 15599 14212.5 15931 12966.5 5-Sulfoxymethylfurfural 223885.5 190262.5 239680.5 213124.5 508862.5 295537 93852 103075 192545.5 115055.5 89321 138669 149856.5 129066 96344.5 127673.5 112420.5 520149 214247.5 155477 113908.5 177596 166894 437605.5 335883.5 376993.5 97362 207121 141911.5 198618.5 155784.5 137178 164844.5 154168 105960.5 200582.5 102334.5 231037 145436.5 108733 145337 162288 88187 116041.5 116693.5 77523 140880.5 117681 116251 2206385 145650 143938.5 98676 79825.5 387873 146274 137959.5 268457 103992 273863 115741.5 206252.5 204634.5 88618 80786.5 90010.5 76732.5 80086.5 78787 80719.5 80801.5 79395.5 81006.5 2-Methylcitric acid 49658.5 57919 41522.5 41205.5 44945 51501.5 46824.5 54622 48972 45118 41359.5 45891 41646 53146 43645 49108 50048.5 46823 50566 41732 45449 37508 41562.5 51987.5 58711.5 55486.5 48351 46071 48878.5 52487 43700 51185 41005 46860.5 40650 39596.5 56231 41759.5 42347.5 53773.5 44999.5 41797 57095.5 38975 55999.5 45211 50917 41875.5 50846.5 61155 48902.5 46567.5 49647 45866 50333 51034 48440 42242 43735 45462 50364.5 43788.5 43643 41230 39047 43227 36605 43830.5 37963.5 40379.5 37726 38760.5 41615 Diethyl tartrate 72541.5 72693.5 79012 82230 75868 90331 75145.5 58819 85035 62186.5 65283.5 70051.5 71676 67266 84721 70297.5 67745 81710 76121 63267.5 69145 68308 67123 81229.5 83840 80805.5 79397 78007.5 91883 79519 73388 67002.5 80829.5 70786 67684.5 80645 71085.5 66306 70034.5 67498.5 72347.5 75630.5 57537 70315.5 68091 70913.5 53183 76894 78252.5 81614.5 67836 68219.5 64238 62271 77757.5 76997 70944 79075 69759 71194 69172 76192 92046 92148.5 79763.5 87030.5 82640.5 83539.5 83889 89410.5 85782.5 78832.5 80490.5 Serinyl-Threonine 50123 46235 44872.5 47945 46707.5 45255 39848.5 40906.5 40678.5 43920 40545.5 47453 44849.5 52659 39251 39052.5 50581.5 46250.5 51272 36153.5 54899.5 49670 46530.5 44642.5 43851 103369.5 42400 46400 49437 46347 49317 39147.5 48820.5 49293.5 44419 51080.5 43345.5 46969.5 42811 51493.5 39853 50424 37672 46458.5 43928.5 138897 65523.5 41855 43965.5 60196.5 45053.5 45395.5 53209 49945 47800 49189.5 39347 49291 40785.5 44837 35348.5 41934.5 47862 42499 44437 41919.5 46358.5 46110.5 41271 40331 42616 42072.5 42200.5 Ibuprofen 21183.5 23413.5 21260.5 21010 23149 20750.5 25239 23373.5 20036.5 21901 22869 21312 21608 20953 23033 22239 25126.5 24227 21581 20924 22474 50207.5 22261.5 29063.5 22005.5 25395.5 23791 21882.5 23839.5 25578 23164.5 21071 25828.5 24663.5 25006.5 22832.5 25253.5 25486.5 22086.5 21697.5 22303.5 23806 19372.5 21360 21736 19159.5 21276.5 22473.5 26635 30831 21729.5 24400 20748 23410.5 26266 23166.5 26826.5 26475 22683.5 27304 17636.5 22545.5 24156.5 26634.5 25527 26616.5 22253 24567.5 24415 23005 24044.5 23887.5 22071 Agrocybenine 8505 9199 8233 8331.5 9799.5 9686.5 8160 9363.5 8343 9464.5 8242.5 8067 8526 9959.5 8392 10034.5 9326 9422 9289 8834 9640 12692 9207.5 9441.5 9701.5 11973.5 10066.5 9151 9742 9727 9850.5 9219.5 10457 10858 12664 11474.5 10700.5 11294.5 10778.5 10125 10580.5 10294 11832 9293 9562.5 8251 24391.5 9416.5 8553.5 14166.5 9294.5 9701.5 7992.5 16039.5 9998.5 9305.5 9130.5 9312 9259.5 9775.5 8445.5 8059 9187.5 12437.5 11460 12494.5 12084 10640.5 12915.5 11536.5 13218 12277 11231 4-(1,1,3,3-Tetramethylbutyl)-phenol 477435 495428 471409.5 424156 489703 516387 495709.5 522201.5 511757.5 561363.5 477714.5 509936 484732 500760.5 476635.5 550254 549749.5 519650 518946 492179.5 521378 486247 484225.5 456234.5 517011.5 513296.5 512926 484414 537093 483309 513875 525780.5 523671.5 520527.5 557853 506772.5 539233.5 560143.5 519742 540644.5 514608.5 521466 526719 503451 522543 462630.5 498841.5 480337 489232 485889.5 508140.5 472520.5 461453.5 638199.5 443406.5 490046 482845.5 479931.5 483092 529476.5 485065 505815 515992.5 437245.5 461222.5 431590.5 450388.5 443988 431313 448249 460280 453177.5 441050 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 273302 278915.5 274344.5 265107 260357 285257.5 273194 277017 275038 269055 273716.5 275100.5 274262 284045 290276.5 262806.5 279460 274414 278255 255652 283010.5 265313.5 267676.5 255060.5 280101.5 281398 272950.5 268720.5 258873.5 256520.5 267415.5 277004.5 269575.5 277752 269315 274139.5 264887 275251.5 274819.5 281452 266648.5 281262 282291.5 280698.5 276871.5 275792 279009 264386 272863.5 271671 276075 267597 257639.5 269397.5 255743 278130.5 269836.5 266852 269686.5 282273.5 262270 275980 276103 276757.5 284635 280139.5 271894.5 286609.5 275875 273733 276837.5 276274 281557.5 Acetyl-Phe 42074 45632.5 41451.5 43749 40320 44679.5 42839 41098.5 41542 41582 36329.5 40328 41893 41544.5 44987.5 42401.5 39904 41097.5 45037.5 40561.5 39594.5 41717 39736 40019 42517 41953 39793 45232.5 40223.5 43004 41938 42073.5 40248 39838.5 37114.5 41652.5 38779.5 38625.5 39024 39455.5 38081.5 38514 40146.5 41511.5 37465 38837 36961 43355.5 42014 39464.5 41117.5 42478.5 43410.5 40937 43140.5 45411.5 42738 44675.5 40722 43317.5 40312 41680.5 40659.5 84365 101492.5 97952 93973.5 120475 84323 98885.5 81581 104003 75755.5 Arenaine 6734 6936.5 7113.5 6771 7481.5 6951 6616.5 7319 7238 6400.5 6483 6528 7179 6874.5 6393.5 7046.5 6651 7192.5 7197.5 6721 6624.5 8679 7526.5 7426.5 7041 7779 6809.5 7676.5 7512.5 7851 7927.5 7491.5 8210.5 8281.5 8244 8707.5 8088.5 8037.5 7193 7276.5 7444 7481.5 6790 7065.5 7501.5 6451.5 7046.5 7317 7154.5 8255.5 7325.5 7547 6707.5 7174.5 7957 7038.5 7117.5 7341.5 7569 7358 7037 7000.5 7222.5 9094.5 8000 8982 8901 8094.5 9802.5 8857 8868 8592 7764.5 Methyl 5-(1-Propynyl)-2-thiophenepropanoate 47207.5 48980 46798.5 46184.5 47443.5 47768.5 45726 46273.5 45619.5 43138 43439.5 45911 45665.5 45187 46620.5 44733.5 46567.5 45683 46526.5 42550 45317.5 44733.5 44690 57215.5 45306 47517 42932 47744.5 45293.5 47933.5 44683.5 45782 46358.5 46142.5 45082.5 45066.5 48127.5 46804 43658 42885 43094 44647.5 185066 48388.5 45011 43275.5 116533 42180.5 44769.5 44627 45219.5 44193 43557 45735 46511 44736 46106.5 46912.5 43268 47096 48401.5 45982.5 44039.5 43631.5 44612.5 43623 42658 45461.5 42978.5 42748 41926 42577.5 45099.5 (R)-2-Benzylsuccinate 49893 48111 50391.5 52041.5 48931.5 49612 42466 43983 45625 46146.5 50057.5 49734.5 49411.5 46371 47454 49941 49406 51307 47000.5 49482.5 47136 51881 52004.5 48735 53108.5 62454.5 44870.5 47706 49246.5 48253 47479 49487.5 48544 53761.5 43251.5 51102.5 43648.5 57484 53420.5 45219 45117.5 53971 59515 50194.5 44263 43457 48750.5 65428.5 54864 45186 51006 48799 52264 43756.5 58386.5 53574 47758.5 51518 43481.5 55140.5 43726 57608.5 75441.5 76691 78492 79648 73836 79427 80765 90307.5 84230.5 82839.5 77526.5 (Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne 49893 48111 50391.5 52041.5 48931.5 49612 42466 43983 45625 46146.5 50057.5 49734.5 49411.5 46371 47454 49941 49406 51307 47000.5 49482.5 47136 51881 52004.5 48735 53108.5 62454.5 44870.5 47706 49246.5 48253 47479 49487.5 48544 53761.5 43251.5 51102.5 43648.5 57484 53420.5 45219 45117.5 53971 59515 50194.5 44263 43457 48750.5 65428.5 54864 45186 51006 48799 52264 43756.5 58386.5 53574 47758.5 51518 43481.5 55140.5 43726 57608.5 75441.5 76691 78492 79648 73836 79427 80765 90307.5 84230.5 82839.5 77526.5 Ethyl beta-D-glucopyranoside 31101.5 39389 31599 33477 33357 34597 43434.5 78269 30956 47819.5 37966 39773 30495.5 30367.5 125164.5 33623.5 32789 36803 41183.5 29819 39884.5 76715.5 31132 116395.5 48484.5 36560 30296.5 35275 38814 56486.5 36578 29940.5 40835.5 33215.5 31297.5 43082.5 30293.5 30888.5 40758.5 33851 43510.5 34897.5 33758 42000.5 48573.5 29485.5 30068.5 36683.5 39275 31629 41058 28900 36929.5 38722.5 73849.5 117315 126371.5 32840 31148.5 32688 33055.5 33426.5 42436.5 35024.5 36044.5 35722 36384 38886.5 35319.5 37523 37856.5 38698.5 34225 Isoelemicin 17958.5 19140 18714.5 17648.5 18292 20422.5 18625.5 21273.5 18014 23664.5 17671 18919 18198.5 17095.5 31359 18451 19313 22306 22429.5 17441 20203.5 23050.5 17593 25609.5 20276.5 67518.5 17084 18021 19655 20772.5 18494.5 18245 19426.5 19378.5 19498 19296 17594 20370.5 19778.5 18893 18307 18955.5 46287.5 19415 18958.5 128833 153609.5 19339.5 18152.5 18680.5 20190 18554.5 19707 23887 23115 26526.5 27392 17617.5 18032.5 19792.5 18192.5 18272.5 19043 24792 25750 20229 22057.5 25346.5 26470 25243.5 24787 24057.5 25608 Pilocarpine 13073.5 13474 13848 13287 13430 14906 13434.5 15828.5 14180 14417.5 12209.5 13466 13661 13032 19487.5 13459.5 13616 14036 14563 12760 14271.5 15077.5 13060 16790.5 14017 21921 13088 13528 14541.5 15365.5 14780 13211.5 13937 15053.5 14264.5 14129 13096.5 13770.5 13967.5 13055 13965.5 14327.5 19622 13623.5 13310 37041.5 39620.5 14242.5 13131.5 13615 14297.5 14078 13939.5 14753 15488 18008 16883.5 14587.5 14046 13981 13242.5 13900 14338.5 22548 22580 24137.5 25622.5 26806.5 29832 34204.5 32882.5 30652.5 24028 5S,6S-epoxy-15R-hydroxy-ETE 7887.5 7968 7834 7897.5 8314 8306 8121.5 9277 8543.5 8679.5 7857.5 7681 7657.5 7552 9613 7374.5 7945 8477.5 8544 7586 8455 8336.5 8291.5 8908.5 7975 11173 8220 8123 8212 8428.5 8150.5 8168 8019.5 8235 8378 7876 7881.5 9165 8090.5 8122 8255.5 8291.5 10741.5 8013.5 8069.5 14952.5 19035 8288 7790 8477.5 7843 8119.5 8266 7876.5 8410.5 8943.5 9226 8329 8068.5 7828 7988.5 8012 8178 9732 9450 9723 10038.5 10117.5 10367.5 10849 11484 11657 10392.5 Eremopetasinorol 21311.5 23696 22881 20534 23804.5 22308 25466.5 28695.5 20259.5 23506 20490 23964 22615 23857 23241.5 23291.5 24842.5 23622.5 26011 25124.5 21368 23091 21547 23047 24301 23125 26281.5 23607 25734.5 26412.5 25995.5 24181 24543.5 24601 26181 24920 25495 25135.5 25845.5 23710 26283.5 24951 22760 22566.5 21315 30173 24987.5 23210.5 25531.5 24242.5 23519.5 20987.5 23112 24306 23501.5 22276 26944.5 23833.5 21553.5 21555.5 23314.5 27338 23329.5 22884.5 24937.5 23792.5 24084 25463.5 25089.5 25182.5 25736 25857 23751.5 Hydroxyphenylacetylglycine 31752 37858 34246 26745 33130 38017 28291 28885 29844.5 30161 26818 28718.5 32664.5 50297 38544.5 37178 28622.5 36597 37448 33309 27050.5 32894.5 35732 43157.5 33950 33783.5 30274.5 37767 29324 34174 28806 27932 35456.5 29015.5 28146 59208 31409 28494.5 30566 31806 29280.5 29818 35280.5 99648.5 34933.5 31111.5 28213 30841 33173 29013.5 43522 28844.5 30127.5 28814 35320 29305.5 30701.5 39027 32665.5 38753.5 28133.5 36227.5 38405 29153.5 28228.5 28757.5 26120 30165 26658.5 31304.5 29924 28227 27542 1-Isothiocyanato-6-(methylthio)hexane 31752 37858 34246 26745 33130 38017 28291 28885 29844.5 30161 26818 28718.5 32664.5 50297 38544.5 37178 28622.5 36597 37448 33309 27050.5 32894.5 35732 43157.5 33950 33783.5 30274.5 37767 29324 34174 28806 27932 35456.5 29015.5 28146 59208 31409 28494.5 30566 31806 29280.5 29818 35280.5 99648.5 34933.5 31111.5 28213 30841 33173 29013.5 43522 28844.5 30127.5 28814 35320 29305.5 30701.5 39027 32665.5 38753.5 28133.5 36227.5 38405 29153.5 28228.5 28757.5 26120 30165 26658.5 31304.5 29924 28227 27542 3-Methyl-9H-carbazole-9-carboxaldehyde 15848.5 9727 9582 9566 9642.5 9838.5 8515.5 8837 9945.5 96098 9271.5 9348 9333 10454 16345 9527 9205.5 9737.5 9537 9507 9526.5 9455.5 9507 10097.5 9348 9644 9082.5 9839.5 8569.5 9145.5 9390 8774 9137.5 9502.5 9314.5 11233 8812 8608.5 9222.5 9205.5 9924 9368 9532.5 12280 9179.5 9101.5 9406.5 9116 9282.5 9213.5 9401.5 9358 9041.5 8954 10135.5 9490 9740.5 9555.5 8745 9566.5 9500.5 9367.5 9987.5 9975.5 8981.5 9338.5 8850.5 9690.5 9740.5 9516.5 9630 9609.5 8894.5 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol 13115 13288 13761 12285 13124 14121 14152 11846 13304 18392.5 13326 12509.5 13163.5 13096.5 14207.5 14463 12873.5 15560.5 14385 13547.5 14447.5 15383 14090 15091.5 14960.5 27880.5 12575 11911 14256 14324 13325 12163.5 16748.5 17862 20310 17816 16540.5 14984.5 16051.5 15746 15111 13491.5 20593 11846 12822.5 33863.5 34960 12996.5 13064 13996.5 14059.5 13387 13601 14676 15173 15021.5 14002 14369.5 14741.5 15004 11606.5 11893.5 12978.5 25978 17085.5 24820.5 22836 22210.5 27778.5 26117 31257.5 27426 17170.5 Labienoxime 3364 2799 2747 2587 2909.5 2635.5 3094 3087 3276 3270 2491 3071.5 2433.5 2938.5 3127 4019 2834.5 2570.5 2613 2907.5 2593 2590 3372.5 2599.5 3186 3884.5 3008.5 2745.5 3289 2833.5 3433.5 3310 3341 3657 3294.5 3492 3077.5 3053 3429 3054.5 3474.5 3110.5 2934 2948.5 2833.5 2993 2917.5 3331.5 3186 3223.5 3001.5 2881.5 2664 2977.5 2858 2866 2838 3162 3049 3230 2442.5 3103.5 2924 4019 3404 3489.5 3785 3467.5 4311 3997.5 4144.5 3619.5 2926.5 Galactaric acid 167902.5 160725.5 155956 157914.5 186273.5 181297.5 154933 161845 179560.5 172267.5 160349.5 179363.5 171791.5 158397.5 167504 173194.5 193883 174724.5 180784 168507 192369 151648 158449 158350.5 167923.5 172872 178686 160223 166361.5 164675 178947 167785.5 166309 155755 167872.5 155897.5 159307 160033 162238 180595 165676.5 157740.5 176247 161295 167646 163567.5 158452 159251 163080.5 180285.5 173082 159057.5 160927.5 163935.5 159574.5 160269 161313.5 157820.5 152033.5 163756 157757 168758.5 180111.5 124701 126309 126043 123149 128248 128892 125420 122623.5 141029 128428.5 Vanilpyruvic acid 72932 59845 58984 57476 68123.5 68821 53161 54711 65437 57600.5 55509.5 66302 63821.5 60114 60606.5 59288 64720.5 62034 64523.5 68610.5 72714 65763.5 58210 64908.5 61825.5 75069.5 62093.5 58827 70247 69233.5 69978 59622 59986 75542.5 57252.5 59678.5 112628 60694.5 113495.5 68579 59725 57475.5 64859.5 63079.5 56624 60370.5 61889 66025.5 59694 65028 79422 59627 61640 65551 64575 64580 65105.5 66202 57555.5 66120 62618 65536 69856 42661.5 42375 42245 40654 43865 42354.5 43376.5 41955.5 45844 42429.5 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 50529.5 62407 45133.5 65327.5 46267.5 54617.5 38697.5 35546.5 43805 40650.5 36654.5 48115 73384.5 52201.5 45920 48494.5 50337 51065 49054 62912 48628 52925 44203 70655 39904.5 52881.5 42144.5 46889 49486 62941 48836 62138 45624 59191 38364.5 41160.5 52291 49299.5 60490 41845.5 42815 42120.5 56132.5 49195 37585.5 40709 38315.5 51720 48440.5 40568.5 52011 44189.5 52789 39326 45530 44740 118374 69711 50140 57554.5 57599 57087.5 48028.5 31484 32705.5 33188 32188.5 34525 31813 34693.5 32082 34805.5 32655.5 Aminofurantoin 50529.5 62407 45133.5 65327.5 46267.5 54617.5 38697.5 35546.5 43805 40650.5 36654.5 48115 73384.5 52201.5 45920 48494.5 50337 51065 49054 62912 48628 52925 44203 70655 39904.5 52881.5 42144.5 46889 49486 62941 48836 62138 45624 59191 38364.5 41160.5 52291 49299.5 60490 41845.5 42815 42120.5 56132.5 49195 37585.5 40709 38315.5 51720 48440.5 40568.5 52011 44189.5 52789 39326 45530 44740 118374 69711 50140 57554.5 57599 57087.5 48028.5 31484 32705.5 33188 32188.5 34525 31813 34693.5 32082 34805.5 32655.5 Sedoheptulose 49488 61710.5 62281.5 86758.5 42750 61083.5 44871.5 59638.5 47839.5 35622 36337.5 50870 51368.5 48641.5 40124.5 49832.5 38008 56123 52977.5 50789 37659.5 59565 60449 109713 58404 55358 35093 52966 43013.5 100318 44393.5 47843.5 58482.5 57618.5 34888.5 59321.5 42189.5 43874 52910 34462 43994.5 44332 36322 54155 37542 31675.5 30672.5 76126 42102 39158.5 63169.5 55972 46408 33013.5 66518 43222 59320.5 119956 45120 69542.5 47813.5 51341.5 56177.5 34224.5 32270.5 33647.5 31774 33091.5 32835.5 34064.5 32847.5 33672 34006 1,3,7-Trimethyluric acid 49488 61710.5 62281.5 86758.5 42750 61083.5 44871.5 59638.5 47839.5 35622 36337.5 50870 51368.5 48641.5 40124.5 49832.5 38008 56123 52977.5 50789 37659.5 59565 60449 109713 58404 55358 35093 52966 43013.5 100318 44393.5 47843.5 58482.5 57618.5 34888.5 59321.5 42189.5 43874 52910 34462 43994.5 44332 36322 54155 37542 31675.5 30672.5 76126 42102 39158.5 63169.5 55972 46408 33013.5 66518 43222 59320.5 119956 45120 69542.5 47813.5 51341.5 56177.5 34224.5 32270.5 33647.5 31774 33091.5 32835.5 34064.5 32847.5 33672 34006 Jasmonic acid 40360 42721.5 39911.5 38997.5 45711.5 46123.5 81143 49404.5 42168.5 41949.5 53492.5 40169 45254.5 42727.5 55415.5 42977.5 40407 41471 38980 38455.5 43076 49353.5 43160.5 39791.5 43420 44263.5 46639.5 38299 43289.5 53984 39983 44181.5 42274 41201.5 44091 41226 44692 42522.5 40756.5 41983 42321 42801.5 43296.5 39290 44184 38315 39296.5 44620 40644.5 43481 40605.5 38696.5 42905.5 43914 89980 43835 43303.5 43989 42674 40965.5 41537 48050.5 49253.5 71067.5 82262 82635.5 71391.5 72066.5 81100 85703 82381.5 81533.5 78308.5 L,L-Cyclo(leucylprolyl) 62740.5 62741.5 64355.5 63468 64878.5 67127 63889 69199 65164 62565 63951.5 61479 61987.5 62479 75603 64058.5 62226 63095.5 63147.5 61237 65882 62721.5 63114.5 69315 61827 63080 61785.5 65282.5 65124.5 68378 64098 62350 63871.5 67060.5 63651.5 66683 62400 63384.5 62828.5 60865.5 63646.5 63475 64865.5 66206.5 61742 61275 61365 68067 62040.5 62743.5 63551 66888.5 62185 63836.5 68716.5 66598 63431 69935 66223 63712 64468 64592.5 64251.5 75947.5 72276.5 78352.5 74049.5 71982 77828.5 78125 80850.5 80118 70069.5 C13:2 57305 65527.5 68641.5 57274.5 66742.5 66527 63486.5 62623 61511.5 70177.5 59804 64859 63424 66368.5 63730 63536 65110 65918.5 61426.5 63263 64291 59911 62263.5 61350 65421.5 70904 63859.5 61533 71603 69596 71639.5 76304.5 72015.5 67889.5 73695 69552.5 70370.5 75020.5 67870 68972 68203 68297.5 68163.5 59911 62610.5 54849.5 63084 64660.5 67347 65200 69256 58762 57639.5 79896 57013.5 74364 60136 65131 61221.5 63445 60789.5 65204.5 65036.5 63470.5 66520 62337.5 61170 60368 62217 63611.5 62526 63509.5 64442.5 Tetradec-2-enal 5108.5 5601.5 6742.5 6890.5 4893.5 5456 5915.5 5132.5 5121 5984 7648 6169.5 6621.5 6435 5855 5528.5 5773 6004 5383 7466.5 5885.5 6154.5 6486.5 6254.5 5070 5007 5594.5 5149.5 5323 5938 5917.5 8294 6298 6966 5628.5 6368 5886.5 5155.5 5791 5252 5527.5 5274 6505 5206 5184 5244.5 6680.5 5534.5 7629 6397.5 5017 5332.5 6452.5 4872.5 5078.5 5897.5 6194 5726.5 5476.5 5625.5 5825.5 5151 6271 7096.5 8331 7873.5 7251 8332 8012 7809 7817.5 8248.5 7660 Milrinone 19554.5 19449.5 16749 23203.5 17316.5 18945.5 16431.5 15765 24127.5 16211 16399 20035.5 17799 17994 19399 17450.5 17151.5 18002 17198 16784.5 18687.5 25574.5 18922 43216.5 17143 20784 29697.5 27757 18066.5 23188 21327.5 21489.5 19472.5 17986.5 18497 29574 18924.5 16041.5 19462 18064.5 20374.5 19247.5 18688.5 20267 21244.5 17109 17538 20309 16928 22666.5 32424 27315 20397 17839 18832 16367.5 17895 25363.5 17051 18863.5 19559 27107 26662.5 16245.5 14986 16234.5 16092.5 15254 16761 16139.5 16357.5 18147.5 14619 Varenicline 8785.5 7980.5 8496.5 8027.5 10233 8080.5 7816.5 7899 8745.5 8278 10799 8470.5 8068.5 7917 11121.5 7993 7981 8616 8109.5 7897.5 8248 8454.5 8918 8836 8430.5 8384 8596 12329 8134 10540.5 8108 7855 8587.5 13409 8764 8677 8586 8145 8432.5 8027 8368.5 8214 7550 8887.5 8097.5 8029.5 9087.5 11368 9098.5 8535 8904.5 8908 7912 9538.5 8192 8202.5 8402 8529.5 8442.5 8101 9714 8131 9739 15873 17787 18254 14895 16055 17734 19534.5 17793.5 18956 15461.5 Methoxamine 9073.5 9629.5 10441.5 9701.5 10136 11790 9405 10271 12413.5 9445 10771.5 8794 8935 10909.5 11303 9767.5 9611 10176.5 10230 9510 10546 9958 9339.5 10404 10185 9873 9064.5 9847 9483 10306.5 9354 9856.5 9276.5 10961.5 8725.5 10622.5 9538.5 9152.5 9406 9304.5 9560 11414 9099.5 9818.5 8783.5 9294.5 12762.5 10572 11478.5 9231 10688.5 10467 9191 9625.5 10445.5 11280.5 10357 9527 9008 11381.5 9832.5 9761 10212 12731 14781 14736 13521.5 13172.5 15506 16179.5 15119.5 14990 12695.5 Zonisamide 24253 28540.5 24354 22081.5 20179.5 21853.5 24980 25705 26377.5 35026.5 21301 21719.5 24372.5 21932 26248.5 21001 33105 26855 23375 22082 22347.5 25797.5 23633 23630 21934 22986.5 24528 29966 21189 20899.5 22509.5 23261 23844 20063 31673.5 20770.5 23096 33000 21130.5 27950.5 19998 20342 29758.5 23778.5 21115.5 21603 29577.5 25660 24796.5 22861.5 23695 28155.5 18817 22654.5 23800 23493.5 35163.5 26857.5 23406 20654.5 25670.5 26022.5 27115 19212 18790.5 22003 19926.5 21163 19341.5 20557 20089.5 19284.5 21366 D-Glycero-D-galacto-heptitol 65599 75747.5 70784.5 96994.5 42931.5 63045 104492 105360 58357.5 38146 53199 56464 65062.5 64084.5 49816.5 55940 45719 56993 61454.5 51129.5 46736.5 103096.5 62328.5 126498.5 69302.5 56481 44355.5 62606.5 54284 133153.5 56844 60042.5 72626 85556 37486 72771 45382.5 52801.5 70377.5 36226.5 49148.5 50123.5 63670.5 98128 40653 36274 35637 99073 51202 46572.5 71494.5 69188.5 69974 45471 78970.5 70832 66557.5 125590 54743.5 64491.5 72948 72065 62845.5 41802 41852.5 43216 40550.5 41087 44166.5 45168.5 42787.5 44733 41102 Glycyl-Histidine 65599 75747.5 70784.5 96994.5 42931.5 63045 104492 105360 58357.5 38146 53199 56464 65062.5 64084.5 49816.5 55940 45719 56993 61454.5 51129.5 46736.5 103096.5 62328.5 126498.5 69302.5 56481 44355.5 62606.5 54284 133153.5 56844 60042.5 72626 85556 37486 72771 45382.5 52801.5 70377.5 36226.5 49148.5 50123.5 63670.5 98128 40653 36274 35637 99073 51202 46572.5 71494.5 69188.5 69974 45471 78970.5 70832 66557.5 125590 54743.5 64491.5 72948 72065 62845.5 41802 41852.5 43216 40550.5 41087 44166.5 45168.5 42787.5 44733 41102 2-Ethyl-1-hexanol sulfate 65599 75747.5 70784.5 96994.5 42931.5 63045 104492 105360 58357.5 38146 53199 56464 65062.5 64084.5 49816.5 55940 45719 56993 61454.5 51129.5 46736.5 103096.5 62328.5 126498.5 69302.5 56481 44355.5 62606.5 54284 133153.5 56844 60042.5 72626 85556 37486 72771 45382.5 52801.5 70377.5 36226.5 49148.5 50123.5 63670.5 98128 40653 36274 35637 99073 51202 46572.5 71494.5 69188.5 69974 45471 78970.5 70832 66557.5 125590 54743.5 64491.5 72948 72065 62845.5 41802 41852.5 43216 40550.5 41087 44166.5 45168.5 42787.5 44733 41102 L-prolyl-L-proline 29451.5 29063.5 27966 30580 33555 29272.5 35482 31549 28792 29959 28762.5 29448.5 26249 29517 26797 30937.5 27362 26877 28655.5 26290.5 30049 39660.5 38902 32925 30496 30234.5 30479.5 27278 30456 36056.5 27990 26962.5 32578 34676.5 30127 29750 31220 28290 29751 29804.5 30095.5 29600.5 26741 31119.5 26930 26720 26491 33137 28131.5 28408.5 27863 29870.5 27241.5 25414 30004.5 31418 28834 33749.5 31472.5 32448.5 28939.5 30275 30451 27420.5 27896 28137.5 28258.5 25522.5 27692 27538 28971 29018.5 25919.5 Cucurbic acid 80824 81878.5 86661.5 72071.5 84712 96588.5 93915 81979 81517.5 87831.5 84499 82002 79714 79306 115917.5 97050.5 85692.5 86080 80202.5 78220.5 83022 85156 105845.5 76101 96682.5 94365 107128.5 83965 93473.5 94981 88291 91392.5 107913.5 103080.5 111544 97973.5 107501.5 108551.5 92820.5 98544 95702.5 99360.5 91282 78818.5 87191.5 65736 77742.5 81178 82043.5 73396.5 89568 83245.5 74220.5 95095 72660.5 85477.5 90011.5 76123 84815 97372.5 75859 87233 93026.5 97519.5 101724.5 95748 97869 103585 101431.5 100324.5 100638 95911 107006 1,4''-Bipiperidine-1''-carboxylic acid 22116.5 22459.5 22834 21870.5 22050.5 23955 23279 21749.5 22277.5 22472 22508.5 21737 22787 21922.5 24497 23019 22771.5 22019.5 22006 22022 22927.5 23190.5 23201.5 22633.5 23326 23371 22981.5 21648.5 23455.5 23660.5 22659 22791 23775.5 24031.5 24558 25034 24421 23899.5 22101.5 23598.5 23223 24034.5 22909 22664.5 21466 20679.5 21810.5 22329.5 22111 21796 23336.5 22398.5 22083 22690 23441.5 22601.5 25692.5 22628 22609 22274 21983 23353.5 22777.5 24230 23381.5 23888 23842 23067 24150.5 24045.5 24735 23789.5 23741 10-Undecenyl acetate 13795.5 15766.5 15494.5 14923 13310 17736.5 14839 13180.5 13323.5 16173.5 19981 19746.5 17469 16106.5 17336 16085 15366.5 17208.5 13488 17917 14600.5 17091.5 19783.5 14984 16527 15369.5 14755 12533 15131.5 18349 17064.5 17173 15578.5 17009.5 16065 15815 17778 15089 16302.5 14327.5 16074 15076 17180 16551.5 14716.5 12249 13041.5 15480 20924.5 15175 14641.5 13320.5 18008.5 12884.5 14784.5 15810.5 17132.5 17246.5 17222 15340.5 14372 17121 16797.5 13010.5 13941.5 12636 13271.5 14817 14419 14066.5 14060 13319 15079 2-Tetradecanone 5537.5 5244.5 5322 4890.5 5304 5065 5329.5 5061.5 5283.5 5144 5356 4319.5 5852 4946 4809 4225.5 4731 4417 4965.5 5694.5 5019.5 5584.5 5253.5 4500 5313 4446 5091 4610.5 5132 5732.5 4483.5 4767 4734.5 5320 3950.5 5384 4896 4890.5 5022 4993.5 4692.5 5433 5232 4507 5830 4393 3777 5122.5 5811.5 5285.5 4693 4687 6177.5 4143.5 4491.5 4797 5068 5287.5 4805.5 4764.5 4731.5 4755.5 4069.5 4316.5 4362 3911 5477 4573 4338 5210 4942 3860 4126 Indoxyl sulfate 511527.5 470466 821094 459343 718975.5 492435 692760 546330 533542.5 480904 439030 410412.5 710689 543663 494716.5 617937 667260.5 468008 665076 710413.5 521022.5 453040 491189.5 1677869 494155 465124.5 711220 884797.5 329112.5 820820 488243.5 571484.5 416055.5 421752 421499.5 577797.5 569576 431907.5 432297.5 687666 673228 506208.5 348498.5 437930.5 592445 597278.5 326706 693131 711629.5 461371.5 439345 657212 643719.5 621280.5 561715 503457.5 471934 1618617.5 680630.5 659997.5 555741.5 782300.5 751709.5 1587500 1260712.5 1730686.5 1591997.5 1354655.5 1008402 1607726.5 1431789.5 932859.5 1552105.5 2-(4-Methyl-5-thiazolyl)ethyl butanoate 17638.5 16053.5 17544.5 14359 18825.5 16034 16447.5 15531.5 15659.5 19958 13486.5 14894.5 15930 15871.5 17256.5 15374.5 15455 15894.5 17214 16479.5 15737.5 16138.5 14542.5 24713.5 14713 16205 17354 18648.5 15257 19421.5 16459.5 15593 15766.5 18192.5 14257.5 15951.5 15029 15318 16062.5 15383.5 17221.5 17347 13797 17139 14946.5 17038.5 12988.5 16324 16231 17714 14412 16397 16362.5 16057 18558 16093.5 15183.5 24252 15515 15918 16196.5 17834 18264 17539 17147.5 19686.5 18138.5 17460 15335.5 18523 17966 15165 18701.5 {[(2E)-3-phenylprop-2-en-1-yl]oxy}sulfonic acid 113477 104253 127609 74721.5 105217 99756 105680.5 71822.5 97817 101414.5 79322 134637 84708.5 86240 714753.5 96573 101859 163607.5 119226 216899.5 85369.5 251110.5 116543 137470.5 97397 137959.5 117242 95030.5 109764.5 106432.5 98577 70198.5 84903 90550.5 117421 103755.5 91836 87636 91444.5 88260 97129.5 147028.5 71464.5 2019867 83227 81901.5 73730 131028.5 123260.5 100533 117662 75995.5 136441 66851.5 120605 127200 116160 78899 130632 445118 158409 93249 313243.5 67742.5 66936 73790 73585 74113 67696.5 68750 70841 64454.5 69952 1-Methyl-3-(2-thiazolyl)-1H-indole 19160.5 18128.5 19529 16289 18396.5 18595 18216 16522 19368 18380.5 16586.5 20069 19999 17605.5 56671.5 19279 19523 30223 20085 23684.5 19232.5 27085 20009 20939 18889 21646 18989.5 20453 19757.5 21335.5 18756.5 15951.5 17036.5 17214 18767 17608.5 17831.5 18362.5 17644 18465 17116.5 20919 16420 152329.5 16064.5 17565.5 17590 20033 19294 17280 18544.5 17019 20038 20960.5 21333 20204 18797 21775 20254.5 37540.5 23362 18245 29715.5 17066 17805.5 17248 16827 18413.5 16516 17683.5 17265 16802 18430 Harmaline 25543 24966.5 26547 24553 24442 31367 33678 27078 27164.5 26366.5 28684 25388.5 25943.5 23431 25796 22489.5 27120.5 28147.5 24480 28803.5 24435 26854.5 35662 25802 28791 33014.5 28113.5 30156 29096 24849 32132.5 25321 32511.5 32017 39916 38273.5 31426 34015.5 40704 35468 30853 31215 24222 32750.5 24766.5 27783 23495 32705.5 26397.5 27728 30408 26209.5 25545.5 26282 29673.5 27488.5 30169 28680 32125 28782 26001.5 24291 28443.5 28309.5 22700.5 27769 28167.5 24248.5 30622.5 28328 35037 27896 23070.5 Tocainide 25543 24966.5 26547 24553 24442 31367 33678 27078 27164.5 26366.5 28684 25388.5 25943.5 23431 25796 22489.5 27120.5 28147.5 24480 28803.5 24435 26854.5 35662 25802 28791 33014.5 28113.5 30156 29096 24849 32132.5 25321 32511.5 32017 39916 38273.5 31426 34015.5 40704 35468 30853 31215 24222 32750.5 24766.5 27783 23495 32705.5 26397.5 27728 30408 26209.5 25545.5 26282 29673.5 27488.5 30169 28680 32125 28782 26001.5 24291 28443.5 28309.5 22700.5 27769 28167.5 24248.5 30622.5 28328 35037 27896 23070.5 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 60504 59234.5 75184.5 53574 50206 100125 62049 57633.5 59750 62570 60339.5 63368 76896 74174.5 89713.5 56661 58207.5 67461 79266 81033 53051.5 60019 57553.5 86727 66888 70173 56926 50613 67420 103390.5 76146.5 73872 70066 76276.5 64505 58686 62277.5 51495.5 59359 49744 54048 66699.5 76488.5 73583 48835 61823 62677.5 67595 123262 62796 70825.5 56680 90804.5 56242 58420.5 71677 69070.5 84503 62166.5 56681.5 75729.5 76695 75300 83494.5 87869.5 94925.5 85779.5 83502 88417.5 105281.5 97517.5 92740.5 78938.5 Dethiobiotin 272246.5 256850.5 268627 255938.5 253438.5 271175.5 285770.5 336600 269898 259988.5 256407.5 257928 262541.5 260289.5 262844.5 259983 256189 262681 268778 260850.5 257062 257224.5 259750 273044 260372.5 256878 255128.5 275888.5 259410.5 268924.5 257793 258095.5 260001.5 265194.5 258660.5 255561 261227.5 258477.5 257254 258515.5 253429.5 258659 273091 262730.5 259311 257491.5 255859 259070.5 274378 256154 259677.5 255758 263962 262521 260330 255598 259192.5 268166.5 256022.5 258426.5 259053 260101.5 266968 254490.5 255477.5 256360 255068.5 254119.5 255449 259119 258916.5 257121 255075.5 C13:0 74664.5 70400 85093.5 78597 52086.5 76742.5 87251 63837.5 66457 76948 110070.5 90088.5 83266 97688.5 73627.5 86446 66499 89013.5 71236 97437 65027.5 101084.5 107450.5 118798.5 64495.5 61237.5 64403.5 58913.5 63869 108405 65579.5 113106.5 67670.5 112344.5 64749 62948.5 86028.5 61281 81556.5 68599 62337.5 61738 94824 83988.5 89140 64373 81847.5 58992 104645 74596.5 62750.5 58547.5 89545 65105 64860.5 53491.5 66096 91197.5 69947.5 73371.5 67348.5 73730 91797 67591.5 74119 62768 68554.5 68999 71069 74798.5 69644.5 72236 69228.5 Glycerylphosphorylethanolamine 76752 66225 75835 68518 73157.5 66368 66523 65116.5 71139 69557 66999 66898 70962 70311.5 75596 67088.5 68665 71661 74674.5 68048.5 67148 70209 66493.5 69051 69353.5 77817.5 69927.5 79536.5 74754.5 69041.5 75518 66339 73943 72240.5 69587 75836.5 71547 70986.5 69158 72319.5 71231.5 69183.5 62845 87523 66379.5 67512 63413 70011.5 69525 67991.5 66601.5 64782 67493.5 65101 65472.5 68882 69148.5 69483.5 68214.5 73849 69444.5 71474.5 73455.5 132806.5 128300 163467.5 117197 134841 129778 122793.5 114683.5 121384.5 130937 Amifostine 76752 66225 75835 68518 73157.5 66368 66523 65116.5 71139 69557 66999 66898 70962 70311.5 75596 67088.5 68665 71661 74674.5 68048.5 67148 70209 66493.5 69051 69353.5 77817.5 69927.5 79536.5 74754.5 69041.5 75518 66339 73943 72240.5 69587 75836.5 71547 70986.5 69158 72319.5 71231.5 69183.5 62845 87523 66379.5 67512 63413 70011.5 69525 67991.5 66601.5 64782 67493.5 65101 65472.5 68882 69148.5 69483.5 68214.5 73849 69444.5 71474.5 73455.5 132806.5 128300 163467.5 117197 134841 129778 122793.5 114683.5 121384.5 130937 Propenoylcarnitine 20294 18678.5 20023.5 18490.5 19425.5 20942.5 20019.5 20715.5 19601 19297.5 19382 20222 19453.5 19352.5 20294 18611.5 19655.5 20031 20944.5 20249.5 20382.5 18333.5 20284 19496.5 19546 19725 20791 19533.5 21035 19230 19534.5 19476 19880.5 20390.5 21414 22825 20363.5 21078.5 19935.5 21178.5 20141.5 20431 18773 21521 18021.5 18935 17036.5 18406.5 19316 17890.5 19812 18164.5 18232.5 19161 18672.5 18879.5 18551.5 18923.5 18889 20036 19225.5 19228.5 20112 19537.5 19529 19130.5 19611.5 20077 21151.5 20273.5 18959 19564.5 18594 (5-ethenyl-2-hydroxyphenyl)oxidanesulfonic acid 87538.5 82862 97099.5 129056 96634 90475.5 62425.5 65166.5 120744 66139.5 59368 99464 358400.5 80617 98137 114363 85346.5 90395 116793 104999.5 97307.5 160827.5 96581 105744.5 125086.5 167132 74514 87203 168590.5 159809 86619.5 98220.5 99550 130963 65581.5 94045 65896.5 74276 125643.5 68960.5 101038 108879 59812 137484 72583.5 55498.5 58840.5 94005 79948.5 55780 68330.5 75682 70815.5 96690.5 148145 118521.5 122033.5 177272.5 67953.5 131494.5 76313 94795.5 111108.5 62230.5 62005.5 63210.5 60247.5 60377.5 58750 63538.5 59436.5 61534 60994.5 Prolyl-Threonine 122651 117224 126638 113594 160726 139843.5 112714 129847 121220.5 133709.5 103853 112016.5 104881.5 108244 116711.5 130792 124733.5 118728 136991 107059.5 110311 96210.5 106375 141765.5 117842.5 130821.5 119064.5 147476.5 120972.5 109752 128733.5 113690 110637 98544.5 112523 104167 99940.5 116288.5 104941.5 94352 103855.5 97910.5 113355 106187.5 114475.5 96206 122019.5 109620 117252 110784.5 126733 113115 103585.5 105486 124840 108329.5 100191 112643.5 102156 112428.5 113787.5 114610.5 118917 104110 111189 102305 107015 112691 106171 110460 106715.5 113059 113113 Undecanedioic acid 194183.5 193361 199310 190291.5 208664.5 205902.5 193933 199657 193503.5 198167 190143.5 192381.5 199714 192898 191206 194946 193951.5 196024 198554 195178.5 192682.5 190475.5 191274.5 202373.5 195982.5 196761 192694.5 198581.5 199589.5 196388 195429.5 195071.5 193389.5 194510 192541 189074 192683 192600 190999.5 191728.5 186410 190821 201798 194146.5 193883.5 193844 194767 191225.5 200127 195172.5 199609 196746.5 194242 199152.5 203221 194790 189680.5 196363 199925.5 194539.5 191312 195939.5 194428 694143 785487.5 863281.5 743891 683923.5 794131 912265 892212.5 868949 639871 Valyl-Valine 214921 209863.5 216430.5 205702 245454.5 229273.5 206085 216244.5 211987 221113.5 198955 205850 200113.5 203403.5 206338 220746 215761.5 211043 225208.5 203014.5 203308.5 194606 201754.5 224701 208860.5 219188 210811.5 231055 213833 200882.5 218492.5 206464 204348.5 195202.5 204260.5 199881 196123 207401 198928.5 191785.5 197017 194463 208320.5 202531.5 205583.5 192956 210623 203702 209883.5 203381 216730 208243 200625.5 205498 214254 204006 193496 206963 201682 206656.5 207898.5 209401 209949.5 320484 358374 357312.5 333842.5 325411.5 344832.5 379338.5 362733 373731.5 318313 N-a-Acetylcitrulline 56848 65735 57795 49028.5 62067 61878.5 62367.5 57866 57231 58174.5 54858.5 135062 48719.5 52118 64699.5 56709.5 55817 60541.5 74684.5 48571 56210 49870 51238 58669 60727.5 54027 52203 61948.5 57011 58820 58870.5 54654 52325.5 47753.5 56415.5 52257.5 49124.5 49467 47838 51198 48287 46189.5 60463.5 55650 50168 62077.5 51586.5 65710.5 50984.5 59715.5 67176.5 70830.5 48570.5 54000.5 55438 49868.5 47431.5 52031.5 52204.5 58546 52387 58789 50633 69194.5 79010 74890 75016.5 77649 78980 84344 78563.5 74407 72055.5 Propionylcarnitine 31355 31245 31896.5 31033.5 33259.5 33219.5 30744 32172 31217 32479 31042 34864.5 30688 30880 31828 32129 31884.5 31637.5 33388.5 30940.5 31526.5 30920 30797 33798.5 31971.5 32146.5 30957 32968 31892.5 31702 31820 32052.5 30549.5 30312 31540 30686 30107 30867.5 30410 29548.5 30402 30643 32332.5 35542.5 30865.5 39947 31667 30857 32319.5 31626 31829 31886 34327 31333 31773.5 31741.5 30721 32228 30329.5 31863.5 31069.5 31567.5 31419.5 93411 103583 110813 96864 93210.5 101735 115013.5 112728 110129 86900.5 5-Ethyl-4-methyl-2-pentylthiazole 31355 31245 31896.5 31033.5 33259.5 33219.5 30744 32172 31217 32479 31042 34864.5 30688 30880 31828 32129 31884.5 31637.5 33388.5 30940.5 31526.5 30920 30797 33798.5 31971.5 32146.5 30957 32968 31892.5 31702 31820 32052.5 30549.5 30312 31540 30686 30107 30867.5 30410 29548.5 30402 30643 32332.5 35542.5 30865.5 39947 31667 30857 32319.5 31626 31829 31886 34327 31333 31773.5 31741.5 30721 32228 30329.5 31863.5 31069.5 31567.5 31419.5 93411 103583 110813 96864 93210.5 101735 115013.5 112728 110129 86900.5 Gamma-glutamyl-L-putrescine 45781.5 44278 46016 43947.5 46981 47129 43984.5 45958 46209 45316 44005.5 46201.5 44752 43925 44376 45683 44736.5 46503.5 46396 44626.5 44225.5 44156 45018.5 47104.5 45126 45232 45035 46606.5 44905.5 43859 45388.5 44424 44848 43927 44994 46145.5 44313.5 44981.5 44169.5 43919.5 44088.5 44290.5 44379.5 44895 44829.5 44250.5 44808 44829.5 45391 45074 47627.5 46296.5 44395 45738.5 45533 45860.5 43048.5 44957 45214 44816.5 44553.5 45676 45008 100434.5 113726.5 114635.5 101605 96094 108061.5 124074.5 113076.5 122658 93380.5 5-Sulfosalicylic acid 29026 31237 64297.5 27200 38549 84285 54578.5 44982.5 37431.5 52615 28031.5 25583 43488.5 32237.5 28998.5 40609 38766.5 27720 45937.5 41732 34988 31039 27672.5 87510.5 33293 33399.5 38486 61513 28179 57841.5 30637.5 38313 30072 33862.5 47057.5 28078 35824.5 74658.5 30561.5 33065.5 29053 35505.5 31471 27488 33650 23078 24720 28575.5 26447.5 25589.5 32013 30091.5 26800.5 41694 38580 39931 42449.5 70318.5 38514 33720.5 34839.5 46788.5 61429 25523.5 27124 24269 23314.5 24686 23793.5 24940.5 23496 27166 28876 Tyrosol 4-sulfate 81240.5 62955 76265 89919 81697 93068 61304 61029 113543.5 55341.5 54416.5 79987 109900.5 69987.5 72905 83170 54963.5 85661 106984 72958.5 87171.5 93211 94725 103651.5 122241.5 129120.5 59567 106659 98330.5 93055.5 67762.5 71958 85278.5 107899.5 56133 98063 60102 61758 99257.5 53865 76705 129250.5 49117.5 80491 50458 47102.5 50007 68782 65241 52652 58392.5 85738.5 52763.5 51399 114525.5 99708 76449 138072.5 56059.5 144361 61727 77346 115652 53073.5 53256 54748 52406 56269.5 50335 55156.5 51299 53653.5 53196 Triacetin 104821 118839.5 109881.5 105325 130898 116729 98983.5 106887 99623.5 122715.5 92135.5 97085 112295.5 91948.5 93206 106557 101907 101669.5 112629.5 94891.5 113394.5 82621.5 91291 109398 98761.5 109202 97891 118983.5 99482 89299.5 103224 95474 93870.5 85893.5 91073 86722 84055.5 99786.5 87966.5 81776 83981.5 85456 95212.5 91449.5 96761 208042.5 192982 91799.5 106772 89745.5 106149.5 93791.5 90277 93978.5 102010.5 92390.5 81902.5 98655.5 87564 94293 94427.5 103875.5 111978 76138.5 82032 74142.5 80159.5 83661 78381.5 79153.5 78087 81284 84005.5 4-[(2-Furanylmethyl)thio]-2-pentanone 104821 118839.5 109881.5 105325 130898 116729 98983.5 106887 99623.5 122715.5 92135.5 97085 112295.5 91948.5 93206 106557 101907 101669.5 112629.5 94891.5 113394.5 82621.5 91291 109398 98761.5 109202 97891 118983.5 99482 89299.5 103224 95474 93870.5 85893.5 91073 86722 84055.5 99786.5 87966.5 81776 83981.5 85456 95212.5 91449.5 96761 208042.5 192982 91799.5 106772 89745.5 106149.5 93791.5 90277 93978.5 102010.5 92390.5 81902.5 98655.5 87564 94293 94427.5 103875.5 111978 76138.5 82032 74142.5 80159.5 83661 78381.5 79153.5 78087 81284 84005.5 Meprobamate 266449 263334.5 266349.5 261565 296583 271413 260788 266729.5 274166.5 274810 256959.5 263236.5 268190.5 257200.5 263820.5 276217 269576 265820.5 274678.5 255953 265208 255907.5 260328 265152 259834 271133 263449 291465.5 265630.5 257535.5 271073.5 259983 261605 254860 263213.5 259942 257090 265749 257959.5 258121 258462 254131.5 264119 257330 261122.5 291608 287853 260071.5 268849 262681 268625.5 263031.5 257028.5 258839 264296.5 260719.5 257452 265612.5 261405 263411 266881.5 260754.5 265069.5 346705 363843 360918.5 345872 345178 363477 378241.5 374961 378304.5 342223 5-Methoxydimethyltryptamine 52842 53314 54541.5 52373 58885 55549.5 51949.5 53788.5 53465.5 56163 50751 51995 54071 50582.5 52442.5 53466.5 53185.5 52700.5 54381 50816.5 53985 49406 50697 54680.5 52230.5 55653 51690 56805.5 53086 51265 54061 51400.5 51601 50321.5 51905 50657 49889 52823.5 49759 49565 50381 49775.5 53494.5 51074.5 51937.5 72407 65167.5 50894.5 54242.5 51555.5 54835.5 52053 50870 51509.5 54191.5 51575.5 50501 52848 50545 51900 51890.5 51560.5 52970.5 73073.5 80434 80818 77973.5 75691 79376.5 84549.5 85499 84371 75947 N-Deschlorobenzoyl indomethacin 20741.5 21022 20472 21638.5 21915 21956 21656 19466.5 19974 20744 18672.5 25098.5 22989.5 19753.5 19757 20395 20119 31882.5 21954.5 19825.5 22913 21624 20759.5 22990 21467 22560 20001 22553.5 22533 21449.5 20598 19935 21374 19957.5 19810.5 19629.5 21075.5 20404.5 20285 18576 19994 19979.5 19471 20958 18538 31750.5 24910 20831.5 22105 19541 20889.5 20471 19490 19833.5 40004.5 20383.5 19653.5 21881 19942 31410 20078 22377.5 22717.5 17540 16935 17115.5 17313.5 17557.5 17266.5 17374.5 17628 17264 18431 Pantothenic acid 271630.5 282534 268835.5 238832.5 235296.5 236682 262313 296401.5 230863 320108 216219.5 255264.5 261678 260400.5 265484 252494 402415 329946.5 504589.5 283756 235140 243161 254258.5 375620 239503.5 252642.5 277702.5 552475.5 276179.5 256631.5 278291 262248.5 236921.5 275080.5 247387 221358.5 248887.5 492998 236185 240848 234948.5 227794 274636.5 238974 299291 261769 252026.5 306821 245918.5 274517.5 249607.5 546281 257840 260374 227084 301719 256761 278919 273720 418515 305777 268377.5 243061.5 822663 735500.5 795224.5 760731 915880 707094.5 769052 717883.5 831915.5 865723 Cevimeline 271630.5 282534 268835.5 238832.5 235296.5 236682 262313 296401.5 230863 320108 216219.5 255264.5 261678 260400.5 265484 252494 402415 329946.5 504589.5 283756 235140 243161 254258.5 375620 239503.5 252642.5 277702.5 552475.5 276179.5 256631.5 278291 262248.5 236921.5 275080.5 247387 221358.5 248887.5 492998 236185 240848 234948.5 227794 274636.5 238974 299291 261769 252026.5 306821 245918.5 274517.5 249607.5 546281 257840 260374 227084 301719 256761 278919 273720 418515 305777 268377.5 243061.5 822663 735500.5 795224.5 760731 915880 707094.5 769052 717883.5 831915.5 865723 1-Propenyl 1-(1-propenylthio)propyl disulfide 66554 65953 68066.5 61898 82213 76643.5 63069 72845.5 64311.5 70832 60462.5 62266.5 58943 62476.5 61350 72090 68570.5 68531.5 70906 61394 62943 54420.5 61491.5 71030 66193 71763 68604 77070.5 69060 61277 69896 64357 61616.5 58213.5 64865 60069 58381 66165.5 60635.5 55905.5 56647.5 56195.5 65590.5 61549 64453.5 56101 66431.5 59163.5 65328.5 65036 70116 60445.5 59121 60996.5 68588 59710.5 56550 65226 56895.5 63562 61814.5 64136 67930.5 51361.5 53885.5 48428.5 52157.5 55292.5 51823.5 52768.5 50808.5 53148.5 54137 N-Acetyl-S-(N-methylcarbamoyl)cysteine 95525.5 191832.5 127484.5 136143 96617 108868 130226.5 101950 102481.5 171135.5 108596 111609 225515.5 92676 97363 95640.5 99958.5 97129.5 123693.5 100564 202085 98189 97270 111257.5 100406 95166 95910.5 98290.5 95458.5 101866 94236 93326.5 104351 102717.5 95481.5 92090.5 91338.5 121824 93492.5 108338 91393 92413.5 99177.5 96779.5 106528 799688 533286 101055 155409 98133.5 109403.5 103012.5 92768.5 101633.5 94334 97368 93180.5 111103.5 93915 95403.5 100707.5 116003 141193 91342.5 90228 90679.5 91637 93130.5 91401.5 91731 90476 90741 92805.5 Alanyl-Methionine 53015 54932.5 54155.5 52492 53114.5 53226 52147 50845.5 51537 57400 53001.5 54894.5 56178.5 60701.5 54570 52413.5 53670.5 57602.5 55813 52557 54598.5 52745 53596 56510.5 52283 56747.5 52418 56014.5 54973 54621 53221.5 49963 51119 51255 51442.5 51158.5 53277 53248.5 52895 53242.5 50968 50113 49859 55468.5 50287 80973 69439 53398 53531 51912 55239 52058.5 51529.5 51211.5 53935 53382.5 52725 55116 51580 52428.5 51856.5 53748.5 55933 51722 51304.5 51623 49356.5 52891.5 51899.5 52446.5 53349 52213.5 51640.5 Prilocaine 17027 19861.5 14668.5 16245 10081 10725.5 10039.5 14054 9931.5 9695.5 13631 13278 13554 13081 9714 9834.5 19229.5 15535.5 13936 9946 15135.5 18925 16675 10080.5 13340 17127 19589 20269.5 10241.5 9844 14513 18536.5 19192.5 13094.5 14929.5 17900 15470 10414.5 9701.5 19560 9510 14506 9556.5 8992 14887.5 10979 10559 9267.5 14040.5 17991.5 18157 9771 13078.5 10533.5 9855.5 9493.5 13253.5 17084 12768.5 16188 9588 13560 18389.5 9519.5 9541 9630 9504.5 9348.5 9359.5 9343.5 10086 9703.5 9348 Nootkatol 8715.5 8585.5 8094.5 7975.5 8782 8010.5 8949.5 7467.5 8019.5 8724.5 8506.5 8062.5 8153.5 9256 8046.5 8095.5 8877 9351 9272 8363.5 8641 8480 7760 8632.5 8346 8046.5 8043 7886.5 8669.5 8607.5 9308.5 8267.5 10325 9697 9778 9430 8444 9990.5 8865.5 8519 9986.5 9638.5 8040 8329.5 8876.5 9002 8550 8281.5 7959 8651 8934 8366.5 8104 8563 8291.5 8592 8312 8304 7994.5 7902 8049.5 8687.5 8844.5 8268 8471 8804.5 8766.5 8782.5 8853 8643.5 8589.5 9056.5 9053.5 N-Acetylgalactosamine 21580 21108.5 22552.5 20614.5 22247 21133.5 20304.5 20833.5 21497.5 21746.5 19481 21171.5 21921 24054 25178 22130 21748.5 22076.5 24372.5 21295 21152.5 22639.5 20397 23524.5 20586 21619 20214 21832 21422 22430 19628 20106 20311 19325.5 21382.5 20650 23212.5 20931 20106.5 21336 20468.5 20722.5 23591.5 22067 20849 22843 22194.5 21470.5 22119.5 21702 22012 21848.5 19778.5 22597.5 21954 20703.5 21622.5 21723 22214 21501 21384.5 21607 21057 22672 21601.5 22956 20781 23282 20935.5 21778 22142.5 21991.5 23362 Metaxalone 14234 13921.5 15810 13871 14836 16184.5 13239 14004 16056.5 14255 13542.5 16432.5 15392 15607 17172 14212.5 15743 15453 15544 16331 15385 14277 13880 16299.5 15058.5 15082.5 15657.5 15340.5 15746.5 15460 14312.5 14356 14284 15410 16084.5 14911.5 14952.5 14741 15630 13999.5 13469.5 15148 14154 19113.5 12855 14930 13912 14250.5 15153 14294.5 14901 15428.5 14322.5 14911 16010 15445 15233 15319 13615 15896 13834 15726 13917.5 13659 13752.5 14253.5 13482.5 12970 13107 13929.5 13694.5 14240 13668 Procarbazine 12341 12195 12425 11001 13223.5 13096 12856 13276 12255.5 11707.5 12340 11447 11350.5 11752 10408.5 12367.5 12073 11167.5 11359.5 10885 11769.5 11785 12714 11013 11379 13487 14163.5 13371 13926.5 13295.5 14583 12991 20410 15214.5 20556.5 19682.5 15233 19774.5 15022.5 15802 16685 16781 12196.5 11623 12063 11620 12627 11697 12756 12227.5 12938.5 12239.5 11856.5 14799.5 11888 12391.5 11786.5 12303.5 11907 14164.5 12516 13626.5 13093 11814 11021.5 10973.5 10600.5 10913.5 10716 10558 11398 11136 10477.5 1-(1-Propenylthio)propyl propyl disulfide 34759 39104.5 37817.5 30061 36890 36112 31730.5 31375.5 28193.5 36264 29554.5 31033.5 35575.5 31372 29027 30660 33197 37817.5 28328.5 30461.5 33481 33929 32951 43744 33282 38504.5 30774.5 37685 33861 35718 35408 33745 33530.5 34388.5 31909.5 32440.5 28572 33864.5 32785.5 27754.5 26512.5 31096 29894 31814.5 32502.5 43013.5 36195.5 30596.5 31790 29436.5 33637 26809 31506.5 27794 35136.5 34424.5 32054 39094.5 30197 35483 31287.5 35155.5 35939.5 28849 29423.5 32599.5 25797.5 29348 27705.5 28311 27304 29621 30293.5 Harmalan 34759 39104.5 37817.5 30061 36890 36112 31730.5 31375.5 28193.5 36264 29554.5 31033.5 35575.5 31372 29027 30660 33197 37817.5 28328.5 30461.5 33481 33929 32951 43744 33282 38504.5 30774.5 37685 33861 35718 35408 33745 33530.5 34388.5 31909.5 32440.5 28572 33864.5 32785.5 27754.5 26512.5 31096 29894 31814.5 32502.5 43013.5 36195.5 30596.5 31790 29436.5 33637 26809 31506.5 27794 35136.5 34424.5 32054 39094.5 30197 35483 31287.5 35155.5 35939.5 28849 29423.5 32599.5 25797.5 29348 27705.5 28311 27304 29621 30293.5 Homoaconitate 34759 39104.5 37817.5 30061 36890 36112 31730.5 31375.5 28193.5 36264 29554.5 31033.5 35575.5 31372 29027 30660 33197 37817.5 28328.5 30461.5 33481 33929 32951 43744 33282 38504.5 30774.5 37685 33861 35718 35408 33745 33530.5 34388.5 31909.5 32440.5 28572 33864.5 32785.5 27754.5 26512.5 31096 29894 31814.5 32502.5 43013.5 36195.5 30596.5 31790 29436.5 33637 26809 31506.5 27794 35136.5 34424.5 32054 39094.5 30197 35483 31287.5 35155.5 35939.5 28849 29423.5 32599.5 25797.5 29348 27705.5 28311 27304 29621 30293.5 Ethyl glucuronide 77334.5 80826.5 73449.5 76804.5 73598 77098.5 73202.5 88501.5 68564 79016.5 71028 75340 74503 74155 210966 75073.5 77816.5 78136 81654.5 71949.5 75981.5 99439.5 72630 147776 80776.5 78316.5 70697.5 75939.5 71564 81101 72368.5 73558.5 72866 72507 70844 72435.5 74742.5 74141.5 68347.5 71604.5 68262 71894 74654 88778 75200.5 74822 68782 71476.5 73760.5 78912.5 78179 69257 123753 80956.5 89589 130795.5 84129.5 78614.5 76261 74655 69819 77430 76423 82506.5 89878 85166 83183 85035.5 81244 79091 81197.5 84258.5 87281 Monoisobutyl phthalic acid 39590 39965.5 41799 40102 39179.5 42607.5 38041.5 42069.5 38824 38831 35379.5 37979 39667.5 39507 60786 40865 41275 42063.5 41344.5 40147.5 40765 43872.5 37447.5 54837 39068.5 45030 37543.5 36789 42092.5 43626 38177 39255.5 36842 39689 36619 40068.5 40905 39267 37369 35273.5 39256 40813.5 45636 46279 35681 57377.5 46562.5 41310 40074.5 37451.5 39682 41196 45322 43879 46430 49128.5 42301.5 43578 38472 43168 38587 38629.5 42904.5 41083.5 41022.5 41201 42376.5 43134 41587 39631 39834 41716.5 39670 Glycyl-Phenylalanine 44807.5 37764.5 39228.5 33236.5 46145 36014.5 42771 37875.5 39727 39668.5 40571.5 43452 44353.5 53228.5 44792.5 40265.5 43918.5 41531.5 39473 32510 41999.5 46899 39115 45881.5 40137 43265.5 38607 49647 48495 42935.5 32347.5 43204 39743 44071 38484 37566 41315.5 44534.5 37020 40082 39850.5 39583.5 33377.5 43311.5 39626 41008.5 36077.5 42434 39481 43810.5 38293.5 43170.5 43630 37062.5 44172.5 42695 34203.5 36365.5 36297.5 41520.5 42819.5 41587 43079.5 34145.5 33635 35204.5 34707.5 35849 36341.5 34785 36495 34482 32478.5 Rishitin 93928.5 95363 97317 91445 100908.5 100981 102292 106374.5 96834.5 97168 89454 92684.5 91573.5 93847 83652 101083.5 108364 94477.5 86849.5 83066 96822.5 99023 101237 89988 85281 110763 128024.5 117491.5 127878.5 122021 131705.5 122937.5 199892 156627 196126 171948.5 140284 188204 142985 126881 155825 159808.5 97892.5 93166.5 100124 93494.5 94951 92201.5 103021.5 94986.5 106346 91462 96938 111163.5 88650.5 93385.5 95094.5 94045 90868.5 118682 109239 110007 118489.5 77912 74615 73289 72254 73782.5 74594.5 75021 78658 76210 78392 Farnesol 5492 5673.5 5494.5 5732.5 5139 5966 5842.5 5917.5 5914.5 5590.5 5809 5302.5 5586 5433.5 5811 5464.5 5812.5 5786 5441.5 4775 5602 5725.5 5559.5 6049.5 5438.5 5557.5 6132.5 5599 6136.5 5768.5 6380 6393.5 8868.5 6943.5 7436 7703 6210.5 7873.5 6551 6041.5 8364 7527.5 5197.5 5990 5479.5 5607 5592 5012.5 5957 5139.5 5801.5 5650 5441 5282.5 5277.5 5931.5 5701 5354.5 5315.5 5889.5 5385 5894 5563 5566 5978 5874.5 5902.5 7197.5 6403.5 6449.5 5877.5 6487 8599.5 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 18067.5 15994.5 16207 16731 16974.5 17673 15744.5 20316 17286.5 17884.5 14574 16515 17619.5 16215 22992 17476.5 17515 19055 18726.5 17433 18251 17806 17276 21438 16685.5 17621 16976 16904 18740.5 17667.5 17323 17176.5 16968 17168 16665 16878 17595 19117.5 17422.5 16564 18084.5 16631.5 16425 22439.5 16837.5 20515 15654.5 17292 16441.5 15778 16963.5 19420 17074 17084.5 18963 19150.5 17627 19985.5 17959.5 21622.5 17757 17262 18092.5 20878.5 19050.5 20420 19856 19845 21242 18667.5 19899.5 20665.5 18658.5 2''-Deoxysepiapterin 18067.5 15994.5 16207 16731 16974.5 17673 15744.5 20316 17286.5 17884.5 14574 16515 17619.5 16215 22992 17476.5 17515 19055 18726.5 17433 18251 17806 17276 21438 16685.5 17621 16976 16904 18740.5 17667.5 17323 17176.5 16968 17168 16665 16878 17595 19117.5 17422.5 16564 18084.5 16631.5 16425 22439.5 16837.5 20515 15654.5 17292 16441.5 15778 16963.5 19420 17074 17084.5 18963 19150.5 17627 19985.5 17959.5 21622.5 17757 17262 18092.5 20878.5 19050.5 20420 19856 19845 21242 18667.5 19899.5 20665.5 18658.5 N-Methoxy-1-vinyl-beta-carboline 14097.5 13317.5 13398.5 13528.5 13896.5 14813.5 14621.5 13363 12903 14050 12750.5 13460.5 14566.5 13942 15003.5 14047 13176 13623.5 13952 14070 13542 14278 14078.5 14551 13914 14970.5 12394.5 12765.5 15191.5 14210.5 13991.5 13485.5 13941.5 14956.5 14195.5 13941.5 14628.5 14225 14381 13821.5 13909.5 14032 15138.5 13687.5 13254.5 16639 15916.5 13219 14534 12915.5 13223 13106 13634.5 14095 14158.5 14293.5 13492 13768.5 13271.5 13949.5 13585.5 13456 14175 20715 21310.5 23335.5 24514.5 24263.5 23457.5 24473 25219 23397 20970 Butalbital 33040 27763.5 30678 31077.5 33331 35103 29630.5 27398 33922 32021.5 27988 33754 33061.5 28662.5 28914 33176.5 30705.5 30287.5 36667 28517 32354 30957 29768.5 34875 30172.5 33364.5 29310 33682.5 34693.5 30262 32886.5 29399.5 35684.5 32986.5 31831 34815.5 31095 34722.5 36148 30780 30852 34212.5 32195.5 33487 27533.5 50756.5 40581 30781 31325 28999.5 29055 32717 30017.5 32250 33994 34614.5 31815.5 34325.5 29275 33507.5 29138 31112 31483.5 42999.5 40684.5 45680.5 42385.5 39800.5 47826 47092 47736 46520.5 41054.5 Isopropyl beta-D-glucoside 33040 27763.5 30678 31077.5 33331 35103 29630.5 27398 33922 32021.5 27988 33754 33061.5 28662.5 28914 33176.5 30705.5 30287.5 36667 28517 32354 30957 29768.5 34875 30172.5 33364.5 29310 33682.5 34693.5 30262 32886.5 29399.5 35684.5 32986.5 31831 34815.5 31095 34722.5 36148 30780 30852 34212.5 32195.5 33487 27533.5 50756.5 40581 30781 31325 28999.5 29055 32717 30017.5 32250 33994 34614.5 31815.5 34325.5 29275 33507.5 29138 31112 31483.5 42999.5 40684.5 45680.5 42385.5 39800.5 47826 47092 47736 46520.5 41054.5 Epoxyeremopetasinorol 52577 65659.5 68635.5 45691 50167.5 64970 66734.5 42757.5 49035 51103.5 66774.5 48582 54470.5 54563.5 43864.5 55819.5 72415 58812 51850 72898 49355.5 51015 54665 104809 50665 65232 59926.5 46624.5 56833 98575 51911.5 69360 76035 51080.5 69747.5 58942 102579.5 55528.5 63795.5 58177 60363.5 62046.5 44638.5 39889.5 50150 46541.5 42786.5 70573.5 76523 50461.5 49773 46688 66701 45463.5 54254 51383 55952 79257 53293 51405.5 56071.5 58286 60095 36970 37168.5 37347 36804.5 36763.5 37535.5 38016 38912.5 39022 37402 5,8-Tetradecadienoic acid 52217.5 64577 56657.5 72239.5 60015.5 54518 56621 63480 50212.5 67600.5 102763.5 75134 64785.5 77832 69236 61682 60993.5 69658.5 50461 68105 65386.5 95527.5 84886 54400.5 64426.5 58356 72390.5 48797 57155.5 62896.5 58111 76229.5 56382.5 64097 68181.5 60120 93115 61846.5 74396.5 60697.5 77239 64457.5 84562 73578 73141.5 57017 73723 60452 61494 82033 57829.5 70934 92134.5 52823.5 58486 53107.5 74161 56154 75976.5 91899 56382 56595 55090.5 83328.5 104563.5 71160 76668 105802 104678 82011.5 84922.5 74822.5 114918.5 5,10-Pentadecadien-1-ol 6146.5 6084.5 8312.5 7265.5 6296 5936 6350 6581 6771.5 6421.5 6924 6508.5 7272.5 6820.5 6378.5 6439 5768 7279 6761 6898.5 6241.5 6390.5 6682 6374.5 6611 6838.5 8360 5877 6257 7531.5 7031 7332 8933 7226.5 6567 8500.5 6379 6160 6460.5 5976.5 6917.5 7138.5 7991 6831 7112.5 6061 6624 7050.5 6642.5 6543.5 6764 5319.5 6549 5891.5 7575 6777 6463.5 5477.5 6831 6985 5636 7158 6021.5 7543.5 7755 6805.5 8077 7818 7479 7188 6306.5 7119 8504.5 Nnal-N-oxide 34179 27741 25150.5 24965 27457.5 25012 33185 25594.5 28214 25641 29516.5 27455 23881.5 27395 25900 23513.5 25366.5 24159.5 26116 26828.5 25443.5 26283.5 25342.5 29332 28758 31446 28035 38500.5 32654 27321.5 25608 24192 27742.5 25188 27651.5 41142 24292.5 26578.5 35037 26120.5 27902 30001 25584.5 25088 24204 38412 34684 28760.5 25965 28206.5 27367.5 26742.5 24196 33836.5 35375.5 30063 28413 26982 28324 24603.5 25132.5 24249.5 25874.5 31735.5 31890.5 31332 31691.5 28927.5 33426.5 33681 35134 32136 30669.5 Chorismate 33250.5 32524 33358 28048.5 36804.5 34727 30668.5 33828 33479 29347 28047 29882.5 37392.5 31302.5 36533 31735.5 32721 42916 33673 34327 32562.5 32794 28662.5 35850.5 32638.5 37041 34351 37522.5 40115.5 34221 32206 29488 32144.5 31355 29376 31204 34907 31729.5 30893.5 31021.5 28225.5 31065 46381 44741 32148 32873 36293.5 32713.5 31089.5 29465 32594.5 28253.5 30131.5 32569.5 37140.5 35154 29457 32382 27269.5 28804 31484 34027 31055 25324 26646.5 25766.5 24110.5 28974.5 24089 23991.5 24666.5 27831 26495.5 3,4,5-Trimethoxyphenyl acetate 99802.5 96888.5 72156.5 68654.5 86701.5 77439.5 99011.5 83180.5 89169.5 73755.5 79081.5 72710 69263 82087 81687 76902.5 77948 75190.5 73057 70248.5 82122 80856 70905 79595.5 89282.5 93443.5 85143 97722 84770 94073.5 85031 70257 77144 69292.5 78325.5 89517.5 69125 75917.5 84511 79681 81335 86226.5 59788 79712 73638.5 82172.5 73281.5 93282 89260.5 88571.5 84833.5 88781 72399 79843.5 99926.5 90518.5 84832 83243.5 81461 67951.5 77375 93861 97566 88792.5 85480 90175 86646.5 85316 90651.5 94275 90481 99663.5 88425.5 Allixin 103939.5 104354 107065.5 88269 98257 110227 143450 121841 91329.5 104137.5 97948.5 94371.5 115577 110323.5 102339.5 94610.5 100128.5 97204 109867 119357.5 95492 107287 93658.5 111016.5 104826 98378.5 105933.5 107958 122270 149606.5 109933.5 110403 102686.5 103265 104604.5 104179 111516.5 94594.5 102363.5 92330.5 100804.5 108460 114027 113297.5 94034.5 117545 94779 103350.5 129060.5 102908.5 109189.5 101577 110242.5 223465 123162 104674.5 124765 107448.5 99097 113033 108198 108963 104096 131025 128426.5 139281.5 132498.5 120164.5 136702.5 140890.5 138020 135746.5 123262 Pentobarbital 31954.5 32338.5 33958.5 29881.5 32290.5 34593 34689.5 33936.5 31530.5 30980.5 30524.5 30459 33703.5 32805.5 34064.5 32100.5 31167.5 33238 30312 34109 29788 32709.5 28948 36940 32376 33231.5 31931 32565 34001 39321 33176 32177.5 29725 33032.5 31759.5 32167 30491 29797 31824.5 28000.5 31740.5 31664 33744.5 32888.5 28794 33834 29402 33702.5 36650.5 30190.5 32419.5 31889.5 33703.5 40913.5 34604.5 34757 34472.5 35609 32396.5 30598 32383.5 32547.5 33373.5 31173.5 31037.5 32729.5 32070 29914.5 32599.5 32647 32801 32361.5 31615.5 Methyl dihydrojasmonate 23759.5 23651.5 22681 21751.5 22518 25761 29966 42428 23348 21269.5 23524 22584.5 22361 22580 22828 22415.5 21430 23820 21390 22963.5 24001.5 22360 21694.5 21827.5 23648.5 24637.5 21521.5 28736 25047 24742.5 23612 25653.5 26017 24003 24686 24116 21366.5 26732 25718 24159 23995.5 24585 23556 22830 22277.5 21127.5 20958 22681.5 23456.5 22250 22976 23234 21482.5 98729 23318 24533 22900.5 22232 22428 22816.5 20405 21359 24016 27119.5 28643 29924 31614 27445.5 27137 29998 29336.5 30280.5 28041 C14:1 178924 225489.5 225116.5 233666.5 150982 198840.5 163218 284534 164715.5 287357 430288.5 303655 283199.5 332286 290466.5 221301 227334 360101 183788.5 284737 186403 378368.5 358950 302510 152956 169834.5 164974.5 151976 160802.5 252922 206380 413735 182611 481988.5 179184.5 149795.5 434440.5 163830 202385.5 159820 152505 152544 442502 385929.5 230629 171424.5 336671 156436.5 267237 232724.5 191974 167137.5 346424.5 192989.5 157955 138939.5 228336 222296.5 275236.5 366218 196957.5 179024 209020.5 170452.5 217204.5 155991.5 155016.5 195119 203570.5 174216.5 183291 156343.5 232758.5 Pentadecanal 21225 20609 23591.5 22016 20030.5 19053 18890.5 22695.5 22211 25959 27567 22315.5 25567 25348 24587.5 21743 21469 28836 21215 22841.5 20835.5 25570 28049.5 20867 20843.5 20888 20929.5 18951.5 18858.5 24055.5 20579 26744.5 19806.5 29049 20156.5 19145.5 28053.5 19032 22996 20029 19308.5 19444 28393 25294.5 22779 20838.5 25196 18840.5 23780 24401 19836 20102 30618 18822 20262.5 18659 23611 19609.5 25096 27749 22387 21466 21132.5 18981 18893.5 16827 17786 18606.5 18523 17363 18543.5 16704.5 22867.5 5-(2''-Carboxyethyl)-4,6-Dihydroxypicolinate 31706 31565.5 27470.5 41718 31544.5 55898.5 39515 33876.5 73621 41370.5 29058.5 37216.5 29904 40250.5 29510 31583 30247 30068 30353 28741 62331 61517.5 32878.5 70652.5 30823.5 50290 66411 78783.5 31651 40856.5 62267 47407 31009 47659 28057 75237 41145 27245 51191 38487.5 40070.5 29805.5 33082.5 39663.5 45551.5 30763.5 31663.5 37370 35720 52938 72946.5 66708 35250 30706 30694 28167 43217 29841 34410.5 28652 31150.5 57311 75326 31688.5 31051.5 29056 29566.5 29142.5 28413 28919.5 29496 31842 31062.5 Lansine 20730.5 19006.5 20470 18308 19132 26557.5 19215 17088 24464 19489.5 17577.5 18289 19767.5 18925 23201.5 19390.5 18720.5 18842.5 18096 16365.5 23282 22771 19007.5 28132.5 18261.5 20025.5 21713.5 26303 22170.5 21856 21065 19548.5 20430 19257.5 19349 25913 19980.5 17716.5 23397.5 19314.5 20855 20418.5 17301.5 21707.5 18339 19340.5 18707 20082.5 17840.5 19962.5 21433 21867 19197 16462 19936.5 19954.5 19476.5 19665.5 17377 17226.5 19017 21697.5 20654.5 20513.5 20028.5 24187.5 18502 22190.5 19863.5 21094.5 20875 18687.5 20285.5 N-Propionylmethionine 20730.5 19006.5 20470 18308 19132 26557.5 19215 17088 24464 19489.5 17577.5 18289 19767.5 18925 23201.5 19390.5 18720.5 18842.5 18096 16365.5 23282 22771 19007.5 28132.5 18261.5 20025.5 21713.5 26303 22170.5 21856 21065 19548.5 20430 19257.5 19349 25913 19980.5 17716.5 23397.5 19314.5 20855 20418.5 17301.5 21707.5 18339 19340.5 18707 20082.5 17840.5 19962.5 21433 21867 19197 16462 19936.5 19954.5 19476.5 19665.5 17377 17226.5 19017 21697.5 20654.5 20513.5 20028.5 24187.5 18502 22190.5 19863.5 21094.5 20875 18687.5 20285.5 Orthoperiodic acid 5831.5 5580.5 5164 5663.5 6061.5 6790 6384.5 5670.5 6180.5 5420.5 5188 5114.5 7091.5 5154.5 5374.5 5989 5511 5630.5 5559 4831 5872 6155 5309.5 4943.5 6397.5 5942.5 5872 8096.5 7496.5 5662 7252.5 4939 5602 4973.5 5539 5667.5 5050.5 5759 6163.5 6148.5 5184.5 5568.5 5164.5 6732 5652 5725.5 6281.5 5584 5743 4935.5 4943 5412.5 5672 5121.5 7621.5 4689.5 4816 6650.5 5347 6275.5 5941.5 5745 6815 5059.5 5555.5 4615.5 5504.5 5149.5 4960.5 5246 5383 4982.5 5309.5 {4-[(1E)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid 206870 222155.5 177798 188902.5 221130.5 240214 202149.5 225678 221806.5 218975.5 188621.5 205023.5 207282.5 201376 189730 233211.5 242079.5 223250.5 214274.5 183845 241718.5 189811 194683.5 178280.5 210890.5 210986 213211.5 192883.5 223634 203629 222812.5 201028 205446 188449 209690 182321 199918 214724 199333.5 215292 196901 195602.5 214874 203373 226317 188759.5 210406.5 192624 212726.5 213375.5 212692 209175.5 193168 204254.5 209848.5 203071 180787.5 185200.5 192515 224639.5 206850 198537 228348.5 124227.5 123166.5 127000.5 117523 132793 123200.5 126640.5 122257 126293.5 129730.5 Urolithin A 27739 28645.5 25797 24941 21553.5 27752 26951.5 23786.5 28730.5 20507.5 28732.5 43349 27688.5 37301 47075.5 22430.5 21485.5 24364.5 20716.5 24049.5 43035.5 34119.5 25639 22480.5 28705 23493 68070.5 25664.5 35073.5 22812.5 32269 33023.5 35141 27079.5 24437.5 22442 22880 25171.5 30418.5 42486 25189.5 26737 22569.5 30143.5 25806.5 20283.5 29798 24247.5 23938 25432.5 31677 24869.5 24757.5 20982.5 61480.5 38263 25723.5 21635.5 24361 104342.5 23832.5 26764 30072.5 17372 17199.5 16673.5 16422.5 17517.5 16608.5 16862 17059.5 16581.5 17083 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid 27739 28645.5 25797 24941 21553.5 27752 26951.5 23786.5 28730.5 20507.5 28732.5 43349 27688.5 37301 47075.5 22430.5 21485.5 24364.5 20716.5 24049.5 43035.5 34119.5 25639 22480.5 28705 23493 68070.5 25664.5 35073.5 22812.5 32269 33023.5 35141 27079.5 24437.5 22442 22880 25171.5 30418.5 42486 25189.5 26737 22569.5 30143.5 25806.5 20283.5 29798 24247.5 23938 25432.5 31677 24869.5 24757.5 20982.5 61480.5 38263 25723.5 21635.5 24361 104342.5 23832.5 26764 30072.5 17372 17199.5 16673.5 16422.5 17517.5 16608.5 16862 17059.5 16581.5 17083 {[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}sulfonic acid 27739 28645.5 25797 24941 21553.5 27752 26951.5 23786.5 28730.5 20507.5 28732.5 43349 27688.5 37301 47075.5 22430.5 21485.5 24364.5 20716.5 24049.5 43035.5 34119.5 25639 22480.5 28705 23493 68070.5 25664.5 35073.5 22812.5 32269 33023.5 35141 27079.5 24437.5 22442 22880 25171.5 30418.5 42486 25189.5 26737 22569.5 30143.5 25806.5 20283.5 29798 24247.5 23938 25432.5 31677 24869.5 24757.5 20982.5 61480.5 38263 25723.5 21635.5 24361 104342.5 23832.5 26764 30072.5 17372 17199.5 16673.5 16422.5 17517.5 16608.5 16862 17059.5 16581.5 17083 2-(2,3,5-trihydroxy-4-methoxyphenyl)propanoic acid 61821.5 56134.5 57624 52277 56226 59141.5 56803 48558 55281.5 48104.5 42020.5 58581.5 57993 67180.5 64953.5 51420 52750.5 54601 59964.5 53237.5 65903.5 61265 51741.5 77367 60769 62449 69340.5 68613.5 65280 56485.5 60195 59687 56145 54359 49190.5 44956 56306.5 55837.5 54556.5 82188.5 49165 51285.5 53189 64787 56488.5 54030.5 65250.5 51324.5 55809.5 51915.5 53391 54760 58674.5 48037 78641 60799.5 53744 61715.5 55550.5 89730.5 58991.5 62041 57395.5 48526.5 54450 55147 48631 58229 55171 55744.5 48706 50938.5 60353 Deoxyuridine 53651.5 54318.5 54545.5 51423.5 59115.5 58069.5 54459 55292 57694 52465 52340 54786 54222 55797 57511.5 56459.5 56630.5 57106.5 55013 54778 59471 54816 58693.5 63434 58790.5 58339.5 57856 60652 58982 136808 59024.5 52114.5 55612 58063.5 53415 53401.5 52113.5 55121 52795.5 63969.5 49187.5 53470 55155.5 54964 52458.5 53559.5 56698 56310 58459.5 55459.5 58390 52292.5 54516 55436 69577.5 64078.5 57501.5 57662.5 55120.5 62284.5 59246.5 59431 59480.5 80218 84312.5 79925 83823 88343 86467 78022.5 81000.5 96670.5 86908 Prolylhydroxyproline 97137 96925 103584 124424.5 129322.5 105012 91316 99714 101620 107086.5 102092.5 102888.5 102316 151017 103571 109310 103734 100601.5 146351.5 89945 95547.5 99724 112794.5 119037 97789 104729 101229.5 125671.5 102907.5 100160.5 99672.5 109181.5 116185.5 259951.5 137933.5 105735 125473.5 124295.5 104007.5 119270 142862 143768.5 104584.5 152282.5 125741.5 108918 95935 110501 135764 134049 145613.5 117865.5 154017 148060 115368.5 96942 97326 99520.5 95094.5 111513.5 90523 105435 96778.5 96959 100359.5 92989.5 97544 100537 96337 92619 92106.5 103197.5 101954 Traumatic acid 174597 164521 187920 154032 166884 170317.5 171363.5 272846.5 149169.5 149668 163440 149436.5 218315 195487 159824 175665.5 204272.5 163074 225488 180222 180575 155809.5 153063 209694 157728.5 162612.5 166474.5 146919 222696 214525.5 159658 204681.5 193599 232521.5 190176 175016.5 193412 180589 161181 166487 181575 191716.5 284201 205365.5 155363 193022.5 158275 160209.5 229411.5 159729 170618.5 185159 196831.5 178329 158489.5 155024.5 213418.5 169239 212597 218878 192637 178967 176711 194552.5 202476 207304 213071 195125.5 207487 220853 211217.5 204682.5 190002 Isoleucylproline 600675 595981 598274.5 597146 598927 599014 596901.5 599849 601171.5 597183 597188 596142.5 602383.5 602075 596340.5 601219.5 604078.5 598826.5 604883.5 595223.5 602286 596035 598599.5 598884.5 596497.5 598334 597287 598225.5 605174 599495.5 599128.5 598955 600241 607261.5 598204.5 604613 600896 598069 596629 599338 600195.5 600217 605085.5 598291 598241 598445.5 596293 599314 601660 596768 601770.5 599932 598889.5 596980 597861 593957 597725 600056 600176.5 601772.5 600311.5 597401.5 599157.5 600302 598165 598428 600912.5 599229 600180 600562.5 600593.5 602505.5 598328 C14:0 1526090.5 1791648 2149658.5 1823074.5 1161629 1514308.5 1868140 1577324.5 1321317.5 2012867.5 2414903 2260293.5 1888923 2343762 1536169 1890195.5 1690954 2229505 1486011 2653245.5 1483725 1947741.5 2390586 2398859.5 1186868.5 1270188 1273450 1223404 1275814.5 1942432.5 1494938 3395323 1338382.5 2677086.5 1468578.5 1177700.5 2264067.5 1381193.5 1646811 1254164.5 1140908.5 1193698 3011230.5 2008410 1851348 1657226 2427208 1199430 2345042.5 1815084 1333912.5 1317334 2185087 1396136.5 1163617 1074257 1826420.5 1820056 1590463.5 1975604 1757827.5 1413582.5 1816458 1319582 1616720.5 1208918 1255145.5 1396236.5 1456194 1346458.5 1415243 1170977.5 1654847.5 Asparaginyl-Proline 29200 28215.5 28075.5 27578 28173 29445 27971 27817.5 30624.5 32152.5 25955.5 27230 29602.5 30622 28177.5 28968.5 29544.5 29802.5 28570.5 27848 27924.5 28971.5 28065.5 27330 29370 30662 30394 34149 30874 29530 28086 27620 28297 27979.5 28644.5 27649.5 27990.5 27283.5 30456 33422.5 26958.5 27863 25952 28011 29434.5 30367.5 28169 27159.5 26913 29559 28902.5 27624 27980 30985.5 30914 27713 27482 31846 28134.5 27786 26620 29949.5 29663 31003.5 28595 31560 31210 31166 29687 30307 29164 31474 28459 Di-2-thienyl disulfide 19458 18993.5 17627.5 18189.5 19671 19410 17449 17880.5 17835.5 18481 17839.5 17322 21752.5 17775 18208.5 18481 20645.5 19103 19559.5 16724.5 20949.5 19425 17408 17080.5 17559.5 18945 20561.5 22703 21020 16872.5 26513.5 17035 21288 18026 17609.5 17246 19899.5 22656 19195.5 21181.5 19773 16641 18097 18763 16335.5 17396 20194.5 17994 18010 17842 16843 17789.5 17103.5 18465 18788 16196.5 15313 21172 18903 17440.5 17299 16418.5 17928.5 17084 17271.5 16094.5 17744.5 17704 17028.5 17538 16723.5 17401 17761 Pentose P 101570.5 112627.5 115776 91445.5 101019 116178.5 101981 93731.5 96881.5 112068 91203 105970 110717.5 174895 96170.5 105879 99729 97012.5 108842 98529.5 95803 99280 111693 102505 119849 116194.5 90069.5 91537 110074 117139 92691 98520 89471.5 111397.5 98661 104997.5 111173 90742.5 106210.5 99061.5 88318 95714.5 95119 110846.5 105742 86146.5 118152 100352 109091.5 101214.5 109532 104566 91384 86946.5 125588 128916.5 108238 117777 90547.5 101487.5 126851 114761 112535.5 212981.5 156737.5 115448.5 170092 135634 125203.5 232908 323249.5 287448 163244 3,3''-Dithiobis[4,5-dihydro-2-methylfuran] 34338.5 32890 31955 30933 29982 33512 42362.5 29991.5 49672.5 37165.5 38700 33535.5 34457 34274 33221.5 30710.5 29419.5 31311.5 35990.5 30997 34438.5 33320 34357 31573 36144.5 33271 30097 29681.5 31561 31066.5 31161.5 30558 31348.5 31221 49128 34375 36180 32161 31139 32988.5 30149.5 30477 30504 35112 29630 26848 28652.5 35864 32041.5 44860.5 31354.5 106506.5 28377 28943 33908.5 39019.5 59436 37124 29118 33778.5 31635.5 34406 110484.5 28933.5 26830.5 27617 27117 30064.5 26257 30234.5 31762.5 31083 29021 Thymol Sulfate 408586 102632.5 120452.5 78109.5 49493 54507 103590.5 54752.5 52992 50720 61515 96649.5 55364 84468 111870 50386.5 59036.5 53376.5 50726.5 476195.5 55398 77954 54266.5 78651.5 142530.5 86294 61096 68960 80128.5 51249 49637.5 63657.5 56080.5 54631 69083 75941.5 57373.5 52853.5 60852.5 97269 161668.5 65152 47866.5 62809 55256.5 70961.5 50709 74445.5 49361 56292.5 65899 87431 54349 53608.5 92202.5 1141341 53521.5 48978 54134 84644.5 48667.5 108883.5 76990 51247.5 52265 52225.5 49874 53825.5 50547 53231 53232.5 48771 53342.5 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 68645 38074.5 49725 40645 34611.5 49617 79807 164748 56597 40692 40652 40376.5 42456.5 43858.5 44548.5 43744 35504.5 41467.5 46339 47372.5 39468.5 40159 46285 51890.5 41934 40418.5 35136.5 75820 39565 46778 36672 41846 40360 49407.5 41648.5 39838 41650.5 43255 42270.5 43752 36365 35744 60902 41411 45805 33378.5 40604.5 38582.5 44784.5 36310.5 37326.5 38073 40979 44932 42273 58911 39673 43445.5 35776 39313 34139 38367 44461 38861 33897.5 37459 38013 37684 40922.5 37722.5 41870.5 37996.5 34838 Propyl propane thiosulfonate 68645 38074.5 49725 40645 34611.5 49617 79807 164748 56597 40692 40652 40376.5 42456.5 43858.5 44548.5 43744 35504.5 41467.5 46339 47372.5 39468.5 40159 46285 51890.5 41934 40418.5 35136.5 75820 39565 46778 36672 41846 40360 49407.5 41648.5 39838 41650.5 43255 42270.5 43752 36365 35744 60902 41411 45805 33378.5 40604.5 38582.5 44784.5 36310.5 37326.5 38073 40979 44932 42273 58911 39673 43445.5 35776 39313 34139 38367 44461 38861 33897.5 37459 38013 37684 40922.5 37722.5 41870.5 37996.5 34838 Dicyclohexyl disulfide 60574.5 54482 56877 53941.5 54610.5 57811.5 59055 70248 57031 58962.5 54630.5 56646 56284.5 57158 55561 56783 55472.5 55029.5 57482 57995.5 55516 55659 56950.5 56200.5 56330.5 58953.5 55170.5 58520 56931.5 55872.5 55133 56265.5 57777 59397 59821 57725 58670.5 58327.5 58530.5 59000.5 57212.5 56503.5 58622 55094 56528 54712.5 55382 55563 56815.5 55842.5 55975 56437 53705 59281 55352.5 64031.5 56638.5 57636.5 56082 56653.5 54516.5 55282 56050 138756.5 148877.5 155537 149496 142356 154823 181554.5 168749 163864 132594 Hydroxyprolyl-Valine 47255 40655 42581.5 41177.5 40692 45149.5 46115 49148.5 43875 43441 39398 42070.5 41975 43118 44353.5 42863 43120 41700 44063 44136.5 40006 40372.5 42186 42574.5 41598 42664.5 40393.5 42705.5 42179.5 43022.5 40529.5 40560 41511 44730.5 43472.5 40905 42903 42386.5 40905 43426.5 40422 41830 43887 43269 40675.5 38905.5 40340.5 41032 43363.5 40865.5 42393 42190.5 40946.5 42700 41733 55425 41759 43761 42813.5 41198.5 39637.5 42361 42520 76212.5 77768 76574 74566.5 77771.5 76666.5 87894 76784 85063 71615 Dodecanedioic acid 298051 265014.5 394561.5 258070.5 271523 289839 371793.5 249104 295334.5 258774 264736 249046.5 374710.5 287384.5 255820.5 257213.5 249292 273648 275927.5 270449 257942 260254 267662 308818.5 262116 259041 423625.5 255037.5 257437.5 288501.5 277720.5 296238 275609.5 273685 276792.5 251144 283641 291382.5 262644.5 263967 248966.5 258873 322895.5 248825 272523 247832 276006.5 259529 320004 255457.5 262817.5 260227.5 281899.5 247707.5 260329 259463 436216 261675 267219 383953.5 275485 258287 290760.5 760395 844990.5 915230 794205.5 762993 838303.5 970233.5 942474 931054.5 716327 Isoleucyl-Valine 1006092.5 983351.5 1002340 995364.5 993365 993290 999425.5 979543 987652.5 993515.5 986049 980380.5 1003295 983879 973191 985122 985413 988630 991358 995518.5 987970 981008 988384 987892.5 987701.5 977378 1018274.5 978076 989666.5 1012117.5 994536 989470 989949 979329 992498.5 1000618 985302 994848.5 993273.5 981449.5 984964.5 984265 984153.5 974057.5 984496 986515 980381.5 986742 996898 997021 995558 983726.5 985369 983992.5 988730.5 987015.5 1011807 980481 985557.5 1004277 986087 984723.5 991666 1059372.5 1072343 1085943.5 1067085 1062168.5 1075394.5 1096680.5 1091001 1093628 1052989 Paracetamol sulfate 233951.5 233792 371779 530920.5 249619.5 315502.5 295549 252875.5 2107123.5 359593.5 297271 232236 351978.5 240803 270284 232281.5 260099.5 232075.5 242806 232777.5 493067.5 241881.5 240308 253230 239430 240313 228644.5 394982 234292.5 336911 274852 250273.5 254993.5 448474 286492 241167 233754.5 230533.5 300432.5 259006.5 228625 232157.5 260254.5 234427 228733.5 1081219 1844083 232161.5 309452.5 240212.5 234286 289085.5 236265 296045.5 233083.5 306781 246305 229331 228295.5 237223.5 353323.5 247895 334717 229497.5 226925.5 228699.5 225836.5 228458 226445 229151.5 229167.5 227911.5 229129 Isocarboxazid 79705 60474.5 76593.5 60473 59745 59557.5 59197 60290.5 63599 64079 120896 375859 62867.5 63365.5 61287.5 60545 61065.5 60007.5 68357.5 59731.5 61720.5 60227 62707.5 60134.5 63140 60075 59347.5 78009.5 61343.5 68619 60814.5 59233 59908 65464 108593.5 59931 59860.5 59052 60424.5 61698 59329 59649 61734.5 120606.5 62469.5 137501 68797.5 58769 64684.5 88325.5 59340 62378 58825 97684.5 60968 60589.5 59513.5 59973 58358 68642.5 75212 61267.5 59480 61156 61557 62210 61113 61446.5 61832 60738.5 61212.5 61260.5 60347 Isovalerylglutamic acid 37850 31884 36050.5 32544 31864.5 35222 34092 39314.5 39713 34050 42821.5 93440.5 34581.5 33349.5 32850.5 31865.5 32780 32374 35471 32366.5 33408.5 31775 31962.5 33138 33400.5 31515.5 31370 38102 32664 35305.5 32188.5 32508 31907 34291.5 41965 31355 31070.5 31898 33015 32946.5 30403.5 31163.5 34761 43501 31793 49846 39107 31089.5 33738 37624.5 32030 32265.5 32061 39406.5 30708 32417 31885 32573 30792 33938 35188.5 32055 31071.5 32993.5 31786 33751.5 33157.5 33121 33797.5 32929 32472 33367 33435.5 Asparaginyl-Valine 39933.5 34211.5 43300.5 35453 34762 36201.5 35601.5 35787 39883 36064 45863 92653 46411 36389.5 36164 36809.5 37671 36598.5 39451 36348.5 37086 66114 45121.5 44114 36067.5 37560.5 35506 57604.5 37501 38249.5 36631.5 35800.5 39072.5 39500 45580.5 38278.5 52788 41963.5 40000.5 64688 35697.5 40222.5 35107 46338.5 34703 50635 41036.5 37555.5 36235 40075 35119 36264.5 36066 41006.5 35527.5 36609 35350 47879.5 43814.5 37665 38820.5 35797 34817 55370 58223 62466 55668.5 57507.5 58616.5 62334.5 58270.5 56044 56636.5 Pramipexole 39933.5 34211.5 43300.5 35453 34762 36201.5 35601.5 35787 39883 36064 45863 92653 46411 36389.5 36164 36809.5 37671 36598.5 39451 36348.5 37086 66114 45121.5 44114 36067.5 37560.5 35506 57604.5 37501 38249.5 36631.5 35800.5 39072.5 39500 45580.5 38278.5 52788 41963.5 40000.5 64688 35697.5 40222.5 35107 46338.5 34703 50635 41036.5 37555.5 36235 40075 35119 36264.5 36066 41006.5 35527.5 36609 35350 47879.5 43814.5 37665 38820.5 35797 34817 55370 58223 62466 55668.5 57507.5 58616.5 62334.5 58270.5 56044 56636.5 Arginyl-Glycine 21122 19612.5 20965.5 19383.5 18466.5 19252 18989 19366.5 23669 20332.5 22882 45276.5 22440.5 19503 19538.5 19724.5 20226.5 19361 20312.5 19254 19802 23735.5 21003 20075.5 19115 19846 18331 22921 19330 19923.5 19696 19048 19236 20149.5 22663.5 20144 21845.5 20183.5 20559.5 23425.5 19166.5 18954 18847.5 23453 19015.5 26519 23930 19902 20679.5 21908.5 20068 19612 18492 21727 18511 20205 18812 20771 18979 19746.5 22365.5 19729 19028 23088.5 23841 23320.5 22354 22817 24871.5 24592 22795.5 23254 23285 Isobutyryl-L-carnitine 24228 22334.5 28148.5 22578 24868 26041.5 24784 24623.5 34152.5 23272 24459.5 31090.5 31514.5 24260.5 25202 24068 25301 22523 26655 24188 23881.5 23369 24280 26335.5 24228.5 22510.5 25760 26463 23997 25347.5 22824 25164 23938 25132 24627 24535 25843.5 24952 24554 24698 23799.5 25164.5 25070.5 25856.5 24270 28830.5 29475 23866 24597 24472.5 26247 24683.5 24219.5 24468.5 23664 28064 27733.5 28519 23956.5 28213 28490 23879.5 24729.5 35542 34885 37752 36413.5 36424.5 36122 38361 36987 35207.5 33694.5 2,4-Dihydroxyacetophenone 5-sulfate 161752.5 168504.5 176491.5 147184.5 147487 151210.5 159227.5 169214.5 157121 148553 145639 174291 218640 164040 154977 146387.5 162326.5 224665 158211 158315.5 144217.5 140794 150733 182077 158597 158703 1003983 164717 154303 176285 155471 150117.5 198017 220043 139090.5 151149 144674 131965 147494 138706 141640 170464 638376.5 166175.5 154367 145453.5 209124.5 149846 154008.5 174044.5 183917.5 159878.5 177557.5 164652.5 162256 166695.5 149661.5 157213 151099.5 177734.5 281872 162629.5 167513 115704 115823 116357.5 114871 114940 114382 115347.5 113990.5 116994 116155 Chrycolide 40702.5 41011.5 56277.5 63568 40280 46391 43054.5 43998 176110.5 49245 42241.5 47215.5 55541 41439.5 43627 38820.5 41605 51426 40751 39774.5 60400 39341.5 42668.5 45650.5 42722.5 43268.5 147089.5 51519.5 39326 48971.5 40346 41331 47735.5 67612.5 42207 40840 38339.5 36936.5 44728.5 39613 36606.5 42555.5 104718.5 42495 38631 88006 168792 38716 45304.5 41333.5 45496.5 43425.5 44985.5 46999.5 42334.5 47921.5 40546 41220.5 39133.5 45522.5 64008 42127.5 49849.5 35676 35275.5 35437.5 35234 35695 35013.5 35880.5 35810 35762.5 35971.5 Acetyl citrate 40702.5 41011.5 56277.5 63568 40280 46391 43054.5 43998 176110.5 49245 42241.5 47215.5 55541 41439.5 43627 38820.5 41605 51426 40751 39774.5 60400 39341.5 42668.5 45650.5 42722.5 43268.5 147089.5 51519.5 39326 48971.5 40346 41331 47735.5 67612.5 42207 40840 38339.5 36936.5 44728.5 39613 36606.5 42555.5 104718.5 42495 38631 88006 168792 38716 45304.5 41333.5 45496.5 43425.5 44985.5 46999.5 42334.5 47921.5 40546 41220.5 39133.5 45522.5 64008 42127.5 49849.5 35676 35275.5 35437.5 35234 35695 35013.5 35880.5 35810 35762.5 35971.5 (2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein 41615.5 24857.5 26715.5 25108.5 22313.5 22892 27790.5 23897.5 29054.5 26149.5 22670 27072 24801 21849.5 27565 21278.5 22020.5 23558.5 21797.5 42036 23210 24399 25673.5 27478.5 29068.5 24904.5 29233.5 29716.5 26317 22426 22214 21653.5 22231 23097 24944 27844 23017 24010.5 23250.5 26939 29051 27909 24059 25150 21903 24965 27312.5 23572 22295.5 21999 22975.5 23592 21927.5 24140.5 28321 82127.5 22848 24413.5 22057 23439 22038.5 24782 24767 20576.5 21425.5 20448 20836.5 20629.5 20136.5 20838.5 19580.5 21182.5 20630.5 N2-Succinyl-L-ornithine 48597.5 38994.5 45086.5 39689 38588 41303.5 50304.5 70981 44684 42665.5 52700.5 121015.5 43106 40558.5 41004.5 39728 40337 39761 44341 39795.5 41135 39916 40559.5 43918.5 40469 38937 39674.5 51862.5 42159 44518.5 38410.5 40160.5 39695 45155 50198 39509.5 41019 40537.5 39900.5 40927 38362 39618.5 44889 64942.5 39237.5 56090.5 39318 38456.5 40892.5 46091 40298.5 40813 38679.5 48626 42160 40696 40107.5 41556 38283.5 41153.5 42376.5 40812 40204 38298.5 38575.5 38780.5 37956 39012 37899 38406.5 39075.5 39242 38346.5 Melatonin 22592 21203 22995.5 20870 21399.5 22592.5 22173 23714 22693.5 22002 23515 33235 22952 38325.5 24025 21406 21356.5 22362 21570 22998 21083.5 24774.5 23876.5 22910.5 21523.5 23924.5 22903.5 24825 22865.5 24024.5 21956 21905 22338 23658 24874 21978.5 24477 22387 23103 24439 20392.5 22516 23006 25698 21530 23656 22826.5 23216.5 22008.5 23380.5 22752 23823.5 23044 22472.5 22580 22468 21483 23884.5 22297 21552 21687 21858.5 21085.5 46109.5 44650.5 51273.5 53141 55129 51959.5 53189 64303.5 48673.5 45864 Spermic acid 2 135147.5 131430.5 133165 131450 133901 133912.5 133525.5 133812 136119.5 137843.5 134962 135617 137149.5 136559 133220 135451 136610.5 136015 136458.5 133740 136975.5 137481.5 137671.5 133103.5 135436 137728 137427 135500 136675.5 136071.5 136219 133689 138055.5 138515 141023 139112 137477 137548.5 135762.5 137856 135470 135055 134648 133328.5 133972.5 132209 133276.5 135879.5 134210.5 135438 137070 136157 135797 136915 135307 136870 133833 135028.5 137864 136404.5 133999 131777 135111 244800 263371.5 261433 248717 246874 270521 291688 295315.5 289964.5 243900 6-Phenylundecane 4019.5 4125.5 4224.5 4567.5 4054 3776.5 4189 4394.5 4512 3960 4194.5 4314.5 4434 4268 3863 4091.5 3747 4224.5 4067 4353.5 3614 4486 4097 4145.5 4253 3811 6092 3716.5 4167.5 3961.5 4364.5 4855.5 3874.5 4285 4163.5 4359 4636.5 4085.5 4275.5 4143.5 4537.5 4046.5 5765 4276.5 4051 4442.5 5295.5 4070 4551 4864.5 4129.5 4305.5 4671.5 4145.5 3994.5 4489.5 4302.5 4069.5 4247 4076.5 5037.5 3744 3764.5 7299 7580 6872 6861.5 7180 7224.5 6634.5 7680 7325 6667.5 Dopamine 4-sulfate 56462 216479.5 61978.5 57641.5 64031.5 82997.5 118277 54619.5 73965 58500 47254 52385.5 58241.5 52423.5 50226 235190 54211.5 54167.5 57075.5 50269.5 62029.5 47684.5 50335 64588 58189 83777 64189.5 64617 54415 51864 57650.5 66490 63967 94335.5 54140.5 51752.5 50311.5 53001.5 53867.5 63666.5 52956.5 53101.5 52486 49323 62725 58719 66640.5 49937.5 55550.5 48778.5 75129 58976.5 51728.5 51671 53654 51180.5 52756 66939.5 82830 76284 73121.5 64613 97871 40082.5 41400 40366 40176 42254 40052.5 40675 39620.5 40975 42012 Asparaginyl-Threonine 24317.5 21412 20638 20210 21482.5 21596 23721 26696.5 25168.5 19889.5 20379 41352 22559 20808 20731 22220 19352.5 22263.5 21880.5 21957.5 21848.5 21293.5 20171 23396.5 22006.5 21798 21105 25217 22260 22221.5 21168.5 20001.5 20654.5 21107.5 21627.5 22045.5 22026.5 20867 20519.5 21619.5 19910.5 20641 21375 24922 19274 23155.5 21742.5 20651 20055.5 22909.5 20608 22141.5 19731 22245 22183 21493.5 20233 22225 23242.5 21173.5 21121.5 21833.5 21625 19012.5 18897.5 19299.5 17287 18709.5 19346.5 20577 18314.5 18367.5 18258.5 3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid 21849 19132 18543 19010.5 18919 19541 21304 23905.5 22755.5 17696.5 19423.5 32778 21290.5 18728.5 18918.5 19424 17810.5 19181.5 20343.5 17483 19728 19058 18776 20244 19864 19077 17786 22860.5 20830 21624.5 18398 18455 18497 20496.5 19259 18890.5 19508 19196.5 18249.5 17992 17295.5 19234.5 20012.5 22828.5 17463.5 20011 20575 18891 19558.5 20524 19607.5 19656.5 18461 19866.5 19777 19787.5 17892.5 20124.5 18238.5 19924 18985 19828.5 19599 17032.5 16647.5 16344 15458 16318.5 16612 17838.5 16599 16213.5 16136 Hydroxypropionylcarnitine 15108 15264.5 15131.5 14678.5 14109.5 14937 15170.5 15799.5 16694.5 15817 14915.5 17658 15516.5 17999.5 15655 14877 14273.5 13872 15735.5 14846 14105.5 15112 14571 17664 14628 15854 15263 18386.5 13931 15960.5 14966.5 14758 15814.5 16707 15430 15832.5 14633 16208 14827.5 16282.5 14557 14956 15702 15884.5 13798 16919.5 14732 14341.5 14666 14913.5 15253.5 15912.5 15318.5 15145.5 14794.5 15479.5 14614 15154.5 14520 17117 14355.5 14779 14819.5 20017.5 20816 21989.5 22085.5 23427 22731.5 21372.5 24537 22519 20069 4-hydroxy-3-(sulfooxy)benzoic acid 17425 30807.5 20041 25777 17944.5 18713 18888.5 15615 16551.5 12985.5 12532 17851.5 17582 15547 20594.5 17476 15709.5 18141 23275 22783 12974.5 16338 17352.5 33428 21727 22170 16173.5 17807.5 13947.5 23612.5 16822 17194.5 15189.5 17179.5 14203 16454 13417.5 16200.5 13527 14333.5 13494.5 17884.5 16923.5 21418 13454 11806.5 12727.5 15532 17218.5 11336.5 14380 16592 15406 15150 28869 15410.5 18826 33883 13857.5 22203.5 16415.5 22244 20096 14155.5 14564 14801 12620.5 14185 12779 14328 12851 13827.5 15979.5 p-Chlorobenzene sulfonyl urea 15256.5 29853.5 17265.5 17612.5 15719 16427.5 17055 14279 15139.5 12937.5 12367.5 16064.5 16039 13924 15467.5 17307.5 15878 16036.5 19113.5 18836.5 12054.5 13866 14961.5 26269.5 19469.5 18739 15585.5 16583.5 12658 18318.5 16375 15565.5 13962 16325 13232 13813 13635 13274 12190 12623.5 12485 14897.5 16960.5 16922 13689 10968.5 14384.5 13558.5 18007 14081.5 13198.5 14206.5 13553.5 13296.5 23303.5 14239 17051.5 26768 14466 20045 18022 18526 17417 12952 13573 14089 12533 13677 12218 13827.5 13666.5 15318.5 15272 (4-ethyl-2,6-dihydroxyphenyl)oxidanesulfonic acid 49596 56541.5 53919.5 49372.5 50019 57632 53718.5 40036 61810.5 43002.5 62237.5 51188.5 46516 42387 40199 50045 41692 68232.5 199198.5 43601.5 43815 45657 46212.5 77936.5 58004.5 55005.5 51224.5 50910 46444 54101.5 41731 42969 43865.5 48887.5 45161.5 46194.5 40496 41800 47770 39178.5 41833.5 50565 40831 44207.5 40391 38684.5 41801.5 50563.5 40541 91161.5 41755 43324.5 40260 38738 62482 52080.5 64624.5 53429 42650.5 62389 42053 46011 71359 37916 34702.5 37129.5 35600 35754.5 35320.5 37285.5 35641 37931 37704.5 Ajoene 49596 56541.5 53919.5 49372.5 50019 57632 53718.5 40036 61810.5 43002.5 62237.5 51188.5 46516 42387 40199 50045 41692 68232.5 199198.5 43601.5 43815 45657 46212.5 77936.5 58004.5 55005.5 51224.5 50910 46444 54101.5 41731 42969 43865.5 48887.5 45161.5 46194.5 40496 41800 47770 39178.5 41833.5 50565 40831 44207.5 40391 38684.5 41801.5 50563.5 40541 91161.5 41755 43324.5 40260 38738 62482 52080.5 64624.5 53429 42650.5 62389 42053 46011 71359 37916 34702.5 37129.5 35600 35754.5 35320.5 37285.5 35641 37931 37704.5 7-Acetoxy-6-methoxycoumarin 19249.5 20132 19248.5 21388 19102 19362 18477 16686 18445 16568.5 30551.5 18013 20218 18255.5 17138 19448 19667 19675.5 20120 18735 18486 20229.5 19626 23516 19738 21028.5 19574 18448 19543.5 19369.5 19320.5 18453.5 18262.5 20523 17543.5 17812.5 17826.5 18201 17156.5 16761 26379.5 18097 16984.5 18037 16107 15783.5 16142.5 19753 17505.5 18796.5 17845.5 19438.5 18834 16298.5 20655 21032 19194 20896 17916.5 20266.5 19070.5 18529.5 21443.5 15936 15421 15776.5 15468 15305.5 17263 15325 15100.5 15152 15670 2-hydroxy-3-(2,4,5-trihydroxyphenyl)propanoic acid 19249.5 20132 19248.5 21388 19102 19362 18477 16686 18445 16568.5 30551.5 18013 20218 18255.5 17138 19448 19667 19675.5 20120 18735 18486 20229.5 19626 23516 19738 21028.5 19574 18448 19543.5 19369.5 19320.5 18453.5 18262.5 20523 17543.5 17812.5 17826.5 18201 17156.5 16761 26379.5 18097 16984.5 18037 16107 15783.5 16142.5 19753 17505.5 18796.5 17845.5 19438.5 18834 16298.5 20655 21032 19194 20896 17916.5 20266.5 19070.5 18529.5 21443.5 15936 15421 15776.5 15468 15305.5 17263 15325 15100.5 15152 15670 Cysteinyl-Hydroxyproline 34657.5 37503.5 37494 37514.5 40202.5 36284.5 53488 42848 42286.5 38676 39888 33710 37664 31303 34131.5 41774.5 34766.5 34050.5 45384.5 36550.5 39357.5 35757 34659 33974.5 38818.5 37308 36975 49954.5 43405.5 35996.5 39708 36239 35180.5 34667.5 34226 39733 33240 35237 34774.5 31925 36450 37103 32376.5 33247 35031 33230.5 37453.5 32398.5 39139.5 37183 45379 37915.5 35184.5 41404.5 44318 37095 35225 33340.5 32605 31751.5 34770.5 39107.5 40229 33835.5 32149.5 30666.5 32146 32937 36957.5 31961.5 32323.5 34974 32309 (2Z,4''Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene 33530.5 37748 32921.5 36206.5 35950 35881.5 52348 40634 40887 34579 34881.5 33061 34880.5 29305.5 29346 34498.5 33044.5 31616.5 41913.5 34633 34791 33315.5 31133.5 33602.5 38443.5 36872.5 33725 51115 39815 34381.5 36161 32007.5 32173.5 31609 31283 36735 28766 31897 32552 29292.5 35816.5 38185 30817.5 31981.5 32118 30954 34901 31890.5 40617.5 35192.5 39907 35721 32500 38017.5 40688.5 33479 35403 33474.5 32813.5 28832.5 33713.5 35354.5 38414 28529 28756.5 26429.5 27987.5 26920.5 30801 26877.5 27884 30647.5 27395.5 Casimiroin 33530.5 37748 32921.5 36206.5 35950 35881.5 52348 40634 40887 34579 34881.5 33061 34880.5 29305.5 29346 34498.5 33044.5 31616.5 41913.5 34633 34791 33315.5 31133.5 33602.5 38443.5 36872.5 33725 51115 39815 34381.5 36161 32007.5 32173.5 31609 31283 36735 28766 31897 32552 29292.5 35816.5 38185 30817.5 31981.5 32118 30954 34901 31890.5 40617.5 35192.5 39907 35721 32500 38017.5 40688.5 33479 35403 33474.5 32813.5 28832.5 33713.5 35354.5 38414 28529 28756.5 26429.5 27987.5 26920.5 30801 26877.5 27884 30647.5 27395.5 Valerenic acid 42868.5 41644.5 43072.5 39986.5 42203.5 43592.5 42852 46331.5 42741 48785.5 42052 44064 43320 41876.5 41419.5 45720 44668.5 43563.5 43421.5 41606.5 45418 42521.5 41144.5 42493 42892 43619 44182.5 42398.5 46869 44617.5 45292 43154.5 53033.5 52098 55302 51367.5 48163 52211.5 47820 47417 48677 52178 45091 43709 46727 43220 45523.5 44296 46993.5 45097 47182 43215 42376 52458 39952.5 48880 45909 45065 45178 50322.5 46729.5 45522.5 55255 38688.5 39396 38468 39189.5 37992.5 38810.5 38900.5 39487.5 39483 39337.5 3-Oxo-carbofuran 17266 19622 17802.5 17154.5 18866.5 20199.5 18381.5 15422.5 20325.5 17055.5 14455 17174.5 22452.5 18467.5 23535 17194.5 16667.5 18276.5 18271.5 18292 18410.5 22942.5 17631 22193 19197 19950.5 17147.5 19308.5 20672.5 19769 18670.5 17843.5 16591.5 19647.5 15731.5 18655.5 18012 16153 16836.5 16036.5 17253 18834 17522 26521 15447 15810.5 16359 16877.5 18070 16259 15769.5 19267.5 16658 16034 21418.5 20638 18759 20779.5 19894 20876.5 18752 20341.5 18475 15610.5 14674 15707 14346.5 14710 16059.5 15754.5 14294.5 17186.5 15853 Kinetin 17266 19622 17802.5 17154.5 18866.5 20199.5 18381.5 15422.5 20325.5 17055.5 14455 17174.5 22452.5 18467.5 23535 17194.5 16667.5 18276.5 18271.5 18292 18410.5 22942.5 17631 22193 19197 19950.5 17147.5 19308.5 20672.5 19769 18670.5 17843.5 16591.5 19647.5 15731.5 18655.5 18012 16153 16836.5 16036.5 17253 18834 17522 26521 15447 15810.5 16359 16877.5 18070 16259 15769.5 19267.5 16658 16034 21418.5 20638 18759 20779.5 19894 20876.5 18752 20341.5 18475 15610.5 14674 15707 14346.5 14710 16059.5 15754.5 14294.5 17186.5 15853 6-(acetyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 41145 29576 35281 33989 25416.5 33191.5 24761.5 32409.5 24024 28601 23655 32200.5 41916.5 34858 24398.5 25973.5 34512 32350 41599 28424.5 45856 43356.5 31156.5 24559 23855.5 44908.5 24603.5 46726.5 25585 23563 25498 35140 30681 35352 40429.5 33707 24532 39822 23538 23983.5 21716.5 32095 34496.5 27284.5 33786.5 30658 33017 24208 30799.5 27249 33464.5 28285.5 25017 33093.5 27488.5 30155.5 37843.5 36093.5 29862 25766.5 22332 35844.5 33696 26520.5 28197.5 28817.5 24058 30594 28371 27716.5 24528.5 26309.5 28192 Ethyl vanillin isobutyrate 32363 27829 31307 30091.5 30446.5 38470 31179.5 33368.5 28841.5 27544 25576.5 30140 34810 33415 33835.5 30842.5 29493.5 30602.5 34013.5 33495 33740.5 32906 32055.5 35574.5 29931 34650 26810.5 32224.5 35335 36954 35448 34796.5 35828.5 36351 33144 35185 31820.5 33776 30167 26335.5 32183.5 35951.5 32823.5 37107 29057.5 32385 30926.5 32885 31942.5 31655.5 33624.5 32884 34096.5 31698 32978.5 43092.5 40036 34378.5 33060.5 34113 32558 30125 33358.5 41032 33716 39935 42325 47182.5 47208.5 55587 42447.5 41878 59132 Hexobarbital 55115.5 55079 68856 54064 58012.5 63097 68493 93930.5 61868 54158.5 50703.5 58630 242410.5 52836.5 68929.5 53316 62313.5 57973 53120 77867.5 56160.5 57106.5 53799 59050 56200.5 57360.5 56253 59933 52575.5 56630 56118.5 57106 57210.5 65890 55960.5 75817.5 50637.5 60279 52925.5 56373 56874.5 58125.5 50531.5 53050.5 57043.5 50044.5 49264.5 68584.5 57416.5 57232.5 52688 60638.5 59013.5 101449.5 54710 59965 57114.5 92692 65374.5 50736 62720 51027 65377.5 53570 50115.5 52342.5 53606 52941.5 56494.5 57217 55087 53130.5 57647.5 Capsidiol 14616 13673 15764 14350.5 15342.5 14161.5 15584 15406 14510 13269 13937.5 14643.5 14880 14806.5 13547 14644.5 14807 13560 13179 14032 15115.5 15302 15392.5 13891 14400.5 17016 15757 14592.5 15956 15797.5 16472.5 14830.5 18695.5 15393 18655.5 17131 15741 17380 16190.5 17680 17817 18436 14283 14775 15420.5 14632 14768 15427 14423.5 15198 16881 14599 14636 13774.5 14256 18763 15794.5 14079 15231 14133.5 13803 14315 15484.5 16658 16295.5 18471.5 21855 16525.5 17137 21934.5 15434.5 19159.5 16264 3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol 3293 4066 3916.5 3656 3281.5 3555 3559.5 4598 3355.5 3627.5 4603.5 3956 4016 4372.5 4367.5 4564.5 3944.5 4050.5 3787 3983.5 3497 3959.5 4647.5 3515 3374 3278 3594 3344.5 3626.5 3545.5 3487 4236 3624 4115 3916.5 3651 4257.5 3689 3317 3401.5 3852.5 3642.5 4790 4173 3645 4038.5 4841 3613 3759.5 3856 3873 3446.5 4352.5 3738.5 3145 3777 3857.5 3586.5 4167.5 4422.5 3876.5 3204.5 3604.5 4161 3691 3747.5 3731 4178.5 4153 4217 4062.5 3868.5 4350 Tetradecanol 3293 4066 3916.5 3656 3281.5 3555 3559.5 4598 3355.5 3627.5 4603.5 3956 4016 4372.5 4367.5 4564.5 3944.5 4050.5 3787 3983.5 3497 3959.5 4647.5 3515 3374 3278 3594 3344.5 3626.5 3545.5 3487 4236 3624 4115 3916.5 3651 4257.5 3689 3317 3401.5 3852.5 3642.5 4790 4173 3645 4038.5 4841 3613 3759.5 3856 3873 3446.5 4352.5 3738.5 3145 3777 3857.5 3586.5 4167.5 4422.5 3876.5 3204.5 3604.5 4161 3691 3747.5 3731 4178.5 4153 4217 4062.5 3868.5 4350 N-(1-Deoxy-1-fructosyl)glycine 19497.5 19401 18117.5 18882 19281.5 21458 20083 17412.5 19002.5 19472 17644 18021 19742.5 18932.5 18926 19820 18869 19423.5 17947 19506 19044 19180 17706.5 20249.5 19095 19272.5 18889.5 21422.5 19473.5 18873 19741 20370.5 18822 18037.5 18941 19278 18959 18586 19079.5 17518 17672 20157.5 22133.5 19653.5 17359.5 17421.5 16942.5 17424.5 19437.5 17134.5 17655 17570.5 18526 17583.5 17227.5 16947.5 19190.5 19989.5 17572 18823.5 18480.5 19921.5 18852.5 22231 21966 21098.5 20623 23240 23152.5 24037 26637.5 22367 22937 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 19497.5 19401 18117.5 18882 19281.5 21458 20083 17412.5 19002.5 19472 17644 18021 19742.5 18932.5 18926 19820 18869 19423.5 17947 19506 19044 19180 17706.5 20249.5 19095 19272.5 18889.5 21422.5 19473.5 18873 19741 20370.5 18822 18037.5 18941 19278 18959 18586 19079.5 17518 17672 20157.5 22133.5 19653.5 17359.5 17421.5 16942.5 17424.5 19437.5 17134.5 17655 17570.5 18526 17583.5 17227.5 16947.5 19190.5 19989.5 17572 18823.5 18480.5 19921.5 18852.5 22231 21966 21098.5 20623 23240 23152.5 24037 26637.5 22367 22937 Salsoline-1-carboxylate 42006 39843 50296 35913 40117.5 44611 57725 33755 50792 32284.5 37957.5 34702 38833.5 35151.5 52827.5 45603 36852 43780.5 57631 32462 34101.5 30916 31159.5 36703.5 38549.5 34981 34790 50952.5 39877 37070 41063.5 32377 38303 33569.5 33102 36548.5 33037.5 37221.5 33005.5 42332 35607 40689.5 32503.5 36803 35900 34074 33774.5 50172 47140.5 32199 38889 36818 33102 34789.5 45480 38175 37445 47776 34374 43670 32820 46758 36494.5 47146 43590.5 49098.5 45898.5 47695.5 42319.5 50265.5 39986 46741.5 46802 3,4,5-trihydroxy-6-(2-hydroxyethoxy)oxane-2-carboxylic acid 22167 25799 22885 24007 22713.5 24314.5 22230 21597 23237 24813 21384.5 21091.5 22146 22596 23522 22157.5 24424.5 22387.5 22437.5 22922.5 21630.5 22606 20897.5 28134 22791.5 24997 20007.5 25300 22384.5 22214 22426.5 20338.5 21537 22450.5 25149 21639 22684 25404 21331 21526 21289 21049 23098 23405 23565 19981 21990 21985 22672.5 22222.5 24025.5 22745.5 21521.5 24244.5 23089 23139 20503.5 24550.5 21894.5 22621.5 21929 21665 23264.5 21763.5 23076.5 22818.5 22627.5 22999.5 22543 21599.5 24436 24924.5 22620.5 3,4,5-Trimethoxycinnamic acid 108418.5 107076.5 112253 113499 124855 87926 110756 79516 105986.5 97084.5 74304 82573.5 87746.5 71710.5 86090 123426.5 97362 96824 114194.5 104285.5 116690.5 116813.5 85328.5 100139 84185 140554 84700.5 106373.5 132616.5 111243.5 100288 88831.5 97743 85671.5 79149 91135.5 130855.5 86476 99612.5 77284 90527.5 76367.5 106554 71526 84181 253344.5 158790.5 95399 78046.5 87297 101447.5 100361.5 104493 110190.5 149938.5 114604.5 74879 110421.5 70528.5 78163 98892 96552 98333.5 85001 83892.5 80862.5 77024.5 77508 85119 83288 79641.5 100797 80633.5 Ecgoninium Methyl Ester(1+) 108418.5 107076.5 112253 113499 124855 87926 110756 79516 105986.5 97084.5 74304 82573.5 87746.5 71710.5 86090 123426.5 97362 96824 114194.5 104285.5 116690.5 116813.5 85328.5 100139 84185 140554 84700.5 106373.5 132616.5 111243.5 100288 88831.5 97743 85671.5 79149 91135.5 130855.5 86476 99612.5 77284 90527.5 76367.5 106554 71526 84181 253344.5 158790.5 95399 78046.5 87297 101447.5 100361.5 104493 110190.5 149938.5 114604.5 74879 110421.5 70528.5 78163 98892 96552 98333.5 85001 83892.5 80862.5 77024.5 77508 85119 83288 79641.5 100797 80633.5 15(R)-hydroperoxy-EPE 43054.5 44063 44759.5 42561.5 46308.5 45220.5 53662.5 47499 48276.5 57526.5 41598.5 52237 60162.5 41368 45107 46073.5 48394.5 48618 51758 42763.5 44684.5 48818.5 48051 42156.5 60880.5 57297 45330 48734.5 47657 48525.5 45671 42698 42342 44393.5 49094 43054 46511 41588 48238.5 45753.5 41530 45158.5 42517.5 42914.5 44091 60913.5 48276.5 45592 43414.5 44565 49409.5 47434.5 46987 47980.5 51484 46022.5 43709.5 45031.5 49228 42917.5 44161 56829.5 47313 52757.5 106744 49226.5 67633.5 66226 49437.5 51968.5 49319.5 50149 106056.5 Cinnamyl benzoate 43054.5 44063 44759.5 42561.5 46308.5 45220.5 53662.5 47499 48276.5 57526.5 41598.5 52237 60162.5 41368 45107 46073.5 48394.5 48618 51758 42763.5 44684.5 48818.5 48051 42156.5 60880.5 57297 45330 48734.5 47657 48525.5 45671 42698 42342 44393.5 49094 43054 46511 41588 48238.5 45753.5 41530 45158.5 42517.5 42914.5 44091 60913.5 48276.5 45592 43414.5 44565 49409.5 47434.5 46987 47980.5 51484 46022.5 43709.5 45031.5 49228 42917.5 44161 56829.5 47313 52757.5 106744 49226.5 67633.5 66226 49437.5 51968.5 49319.5 50149 106056.5 Geranyl acetoacetate 52335 58006.5 52627.5 46082 44843.5 57702 80066.5 63960 56657.5 58431 66522 51380 51278 55989 62451.5 51901 59430.5 58941.5 55015.5 57161 51127.5 57615 58844 60056.5 55052.5 58672 54859 45198 53743 61211 52101.5 71227.5 63566 55978.5 59630 60545 70014 53848 53737.5 54839 55001 57747.5 56622 44112.5 55667.5 39756 45667.5 52511.5 55141.5 53388 51734 48757 59061.5 49243 65904 50319.5 52217 57777 49871.5 53750.5 48634 53817 66481 50819 55982 50041.5 50624 55343 58298.5 54863.5 53122 55006 59456.5 Geranyl 3-methylbutanoate 25531.5 27203.5 25744 29077.5 28049.5 25886 26335.5 26210 25188 25612 29378.5 25903 43801.5 27725 27539 28042.5 26668 26339 24203 27959.5 26743.5 35849.5 29378 27125 30010.5 27444.5 27232.5 25179.5 26587 26532 26925.5 25810.5 27669 28161.5 27969.5 29938 27614.5 28005 29315.5 28349.5 31553.5 29421 26023.5 26996 28945 26655.5 25863 27844 25794 27210 26524.5 27758.5 28228.5 24716 27771 26047 27464.5 27655 27917.5 24742 25495.5 26405 26008 35451.5 31986.5 40680.5 55354.5 37610.5 36629.5 56285 31323.5 48678 30223 3-Methylcyclopentadecanone 12753 14820.5 14600 16427 11945.5 12497 13369.5 15630 11992.5 16647 17411 16295 15541 18139.5 13373 15018.5 15703 16371 13299.5 18931 13278.5 15334 19268 14483 12289 12343 14236.5 11729 12399.5 13978 14823.5 23114 13825.5 15783 14089 13287.5 16821 12383.5 14766.5 12085 12866.5 12272 20464 17408 15972 20252.5 19171.5 12399 17846 17404.5 13846.5 13931 18664 13334.5 13323.5 15741.5 18048 16096 17334.5 17771.5 16400 14062 14273 18399 19886 17152.5 17803 17560.5 20525 16328 18491.5 17634 19402.5 S-Phenylmercapturic acid 25063.5 32783 36672.5 31681 31601 27333.5 28088 29781.5 28158 24038.5 26651.5 24958 28539.5 32440 30545.5 30510.5 28628 33403 27090 31651 26978 25576.5 23316.5 30592.5 25679.5 23854.5 29528 32111.5 25844.5 23324 32424 27891 28090.5 23151.5 23958 22244 24606.5 22290.5 24642.5 28891 27058.5 26540.5 27494 25451.5 24599.5 26855 26723.5 27176 21202 28453 32611.5 26863 28873.5 23566.5 32907 21237.5 23741.5 22244 24479.5 29661 25591.5 34063 30028 30022 27017 29445.5 27497 27382.5 29385.5 26277.5 26085.5 31315 27312 Alanyl-Glutamate 25063.5 32783 36672.5 31681 31601 27333.5 28088 29781.5 28158 24038.5 26651.5 24958 28539.5 32440 30545.5 30510.5 28628 33403 27090 31651 26978 25576.5 23316.5 30592.5 25679.5 23854.5 29528 32111.5 25844.5 23324 32424 27891 28090.5 23151.5 23958 22244 24606.5 22290.5 24642.5 28891 27058.5 26540.5 27494 25451.5 24599.5 26855 26723.5 27176 21202 28453 32611.5 26863 28873.5 23566.5 32907 21237.5 23741.5 22244 24479.5 29661 25591.5 34063 30028 30022 27017 29445.5 27497 27382.5 29385.5 26277.5 26085.5 31315 27312 9-Carboxymethoxymethylguanine 25063.5 32783 36672.5 31681 31601 27333.5 28088 29781.5 28158 24038.5 26651.5 24958 28539.5 32440 30545.5 30510.5 28628 33403 27090 31651 26978 25576.5 23316.5 30592.5 25679.5 23854.5 29528 32111.5 25844.5 23324 32424 27891 28090.5 23151.5 23958 22244 24606.5 22290.5 24642.5 28891 27058.5 26540.5 27494 25451.5 24599.5 26855 26723.5 27176 21202 28453 32611.5 26863 28873.5 23566.5 32907 21237.5 23741.5 22244 24479.5 29661 25591.5 34063 30028 30022 27017 29445.5 27497 27382.5 29385.5 26277.5 26085.5 31315 27312 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 78858 80002 66637.5 72724.5 86856 91880.5 122249.5 153808.5 76165.5 64334 101725 122583 69243 80031.5 65016 64661.5 69661.5 69592 76794.5 139307.5 73094.5 92266.5 67951.5 80491 94115 100237.5 114460.5 141409.5 157125.5 101977.5 71465 75804 73441 72831.5 120706.5 151297.5 69759 80477 120900 72445.5 90431.5 232680.5 76536.5 84096 76965.5 76662 90034 69715 88287.5 73788 97073 65177.5 77459 107210.5 126922 101980.5 80234 87750.5 103624 69076 65791 68509 81965 57221 56150.5 56514.5 55730 57557.5 57415.5 56952.5 56355.5 56334.5 56108 Dihydrobiopterin 26105.5 24456.5 19717 23404 24867 27855.5 36750.5 43099.5 25221.5 21848.5 32224 41196 22377.5 22704 22360 24061 23036.5 23611.5 25668.5 36974.5 24104 30438 22843 23389 28541.5 35467.5 36813 52705 45310.5 29747 24582 23700.5 24378.5 23210 42606.5 50878 20809 28295.5 37298.5 22964 33091 67072.5 22292 27055 24788 25855 31715 24645.5 28684.5 23723.5 30007 22114.5 22462 28365 33301.5 31348.5 25338.5 29007 33853.5 20656.5 23497 22255.5 24530.5 24199.5 23178.5 23277 23730 23068 26061.5 23658.5 27150.5 23446.5 22405 3-(3,4,5-Trimethoxyphenyl)propanoic acid 299359.5 214844.5 165312.5 180341 552896.5 343389.5 659663 152595.5 197429 196862.5 275501.5 221568 176656.5 326452 160828 315320.5 268839 165585 335964 283248.5 378492.5 497940.5 385402.5 349142.5 193304.5 332942 541876.5 155387 231377 713228.5 202515 207699 224562 197566.5 262085 260712.5 381487 166540.5 228249 226108 294911.5 248221.5 183416.5 255835 187049.5 616252 228376 445068.5 211225.5 472076 197441 268004.5 273567 156609 328044 450796.5 233947 615661.5 612588.5 218858.5 410550.5 401140 678329 142887 145767 144788.5 142525.5 144470.5 145734 146587.5 144938 145951.5 144779.5 Anserine 71348.5 54320 47851 50121 109369.5 77711 130652 48534 57254.5 53502 67280.5 59254.5 52388.5 75590.5 48108 81976 65555 48692.5 81129.5 68789.5 84442.5 107242 86579.5 77950 52725.5 80764.5 112946 49681.5 60553 136750 56448 54152 60933 55964.5 84015.5 69206.5 82734.5 52692.5 60723.5 62084.5 75217 65006.5 48163.5 60324 51356.5 128782.5 59288 107708.5 56268.5 105817.5 57201.5 72169 64383 48819.5 75610.5 97214 60198 130010.5 125050 60097.5 106756 88958.5 133429 94631 86754.5 123113.5 88038.5 81623 88603.5 98533 89738.5 82204 89501.5 Pirbuterol 24296.5 22399.5 22865.5 21635.5 28930.5 26675 31477 23175 21759.5 23966.5 27990.5 24898.5 24646 26266 24131.5 25436 24061 22862.5 24344 25307 25014 28971 27542 29384.5 22220 25591 29769 20413.5 24648 37637 23584.5 24305 24596.5 23833 27430.5 24275.5 29323.5 21903.5 23941.5 22288.5 22896 24441.5 24081 24885 21327.5 31223 24816 25632.5 24098.5 29400 24693.5 23134 25096 22165.5 26269 29056.5 24124.5 32113 32308.5 25386.5 26743 27130.5 32875 26304.5 27598.5 27207 25519 24816.5 26934.5 27635 27715.5 26299.5 24942 C15:1 64575 77364.5 79006 80259 57121.5 65661.5 73845 73216 53579.5 94942 122496 99703.5 90528 100326 86146 76078.5 77230.5 102968 66271 95563.5 68573 104088 113687 95120 53651.5 61981 66932 53682 56684.5 90160 69544 134367 62393 116202.5 61050.5 58353 98403 60020 75702 59840 63580 58996 123790.5 87635 79851.5 67770 95852 58809 96265 78694.5 62657 58481.5 99503 65434 56458.5 51665 73038.5 79247.5 87888.5 110307.5 71460.5 63359 71967.5 76186.5 83021 69709.5 69166 71320 86908.5 78221 73533 65543.5 78210 Palmitaldehyde 17340.5 15756.5 16108.5 16441 18867 17042.5 19573 13229.5 15359 19709 19374.5 17459.5 18020 17599.5 16573.5 20764.5 16064 22036.5 19405.5 17933 16640 16711.5 20281 16185.5 17522.5 19039 19741 17198 16445.5 19955 18097.5 18925.5 15345 15442 17831 15952 21252 17149.5 16698.5 14586 17088 18427 22156.5 16660 16684.5 16885 18921.5 16696 19770 19372 16085 14730 19940.5 17048 17852.5 18215 14923.5 18481 17613.5 17701.5 18372.5 16320 19954.5 14367.5 13660 13566 13191 13234 14533 13835.5 13400.5 14190 14152.5 3-Mercaptolactate-cysteine disulfide 11261 12866 10377.5 12666 23452.5 12028 10768 9023 13604 11132.5 10666.5 10969.5 11594 10483 13879.5 11564 11349 12612.5 12683 10638.5 11084 11754.5 11063.5 14982 13148.5 12887.5 11938.5 13199.5 14066.5 12982.5 12644 10536 11811.5 11395 10121.5 11981 9826 10404.5 10930 11800.5 12480.5 14752.5 8920 10962.5 12132 13055.5 10407.5 10838 11619.5 10293 11651.5 12142 9649.5 10089 13253.5 10703 11969.5 13796 10235 15417 10941 12281.5 13014.5 10335 8993 12801 10646.5 9345.5 9206.5 9618 8503 10231.5 10159.5 Mefenamic acid 98832 52018.5 46054 47894.5 107034 72260 116577 46085 50549 49094 59355.5 52621 46470 70348.5 3117856.5 67133 61301 45509.5 70570 63408 74013.5 92222.5 76148.5 74595 49343 70015 101143.5 45703.5 55377 125313 52406 49836 53872.5 48852 60418.5 59018.5 78486.5 46211 54566 54651 64570.5 57085.5 47320 59281 49134.5 111036.5 51390.5 86336.5 51125.5 89381.5 51496.5 65846 61229 45627 71186 89148.5 54590.5 112302.5 111870.5 52859 81411 80974.5 123061.5 44343 39682.5 39668 41581.5 39679.5 40081.5 39990 39285.5 41643 39994 Inositol cyclic phosphate 136145 206513 103692 88867 102827 116725 114964.5 143386 123303.5 117603.5 109574 124646.5 94185 172920.5 83862.5 132603 147088 123983 144762.5 102485 117709 85530 111137 131749.5 220952.5 192597.5 114306.5 110147.5 126969.5 127365.5 104286.5 153311.5 98442.5 119028 97578.5 87027.5 203233.5 111234 104230.5 177609.5 132018 110921.5 179161 80256.5 217519.5 102847.5 190705 98584.5 137917.5 168539 147370 137490 121072 132758 151396.5 177704 115822 81685.5 128471 128136.5 137029 101535.5 109938.5 109538 101801.5 126474 88457 127797.5 100506.5 118121 103263 100888.5 123539 Benzoyl peroxide 34546.5 35689 34768.5 34439.5 34738 38933 31298.5 33173.5 35293.5 31763 31628 33236 39077 34763.5 55961 33811.5 34224.5 35262 33905.5 33385 42638.5 37124.5 32559 39629 36909 41194.5 30509 34839.5 43644 36850 35758 32222 34437.5 38048 32399.5 32888.5 33499 36510 32481.5 32909 30969.5 31871.5 30469 36549 33775.5 31966 35487.5 34722 35353.5 31333.5 35679.5 34060.5 32903 35634 45249 42585.5 31133 37008 32412.5 38412 33061 34663 40198.5 30670 30669 32606 28846.5 33909.5 33298.5 29527.5 28162.5 30019.5 31742 Thymidine 96002.5 94825 95735 92686.5 93881.5 91966 97135.5 96082.5 97769 94151.5 91821 96583.5 98196 95441 101404.5 317154 95652 94160 96967 93238.5 96018.5 97347.5 95553 93163.5 100152.5 98247.5 95825.5 104542.5 99076.5 94392.5 97669.5 92762 96690 93801.5 94498 90199 97060 96621 96292 104328 90808.5 96551.5 94373 97026 95914.5 97822 94439 95766 97940 95713.5 92836.5 98732 93120.5 97700.5 101440 97809.5 90580 102611.5 101197 94728.5 97591.5 100101 99219 155554.5 155707 155168 157529 162632 154787 145070 152924 167846.5 157615.5 3-Oxotetradecanoic acid 55368.5 58998 58208 61941.5 54735 53141.5 59647.5 54117 50330 59984 82971 69334.5 56044 60604.5 89659.5 53909 59387.5 59817 51486.5 66943.5 54911.5 67227.5 72661.5 51725.5 62385 55698 62875 47271 58881.5 62792.5 57352.5 67845.5 62871 58250.5 67631.5 65148.5 73711 66594 68523.5 63171.5 74999 69045.5 77174.5 63371 65503.5 52786 60537.5 53793.5 60172.5 66588.5 53139 54033.5 68639.5 48234.5 50481 49687 68703.5 56829 68594.5 64748 51526 54064.5 55571 84286.5 121882.5 74446.5 77847 129201 134246.5 93922.5 89663 78742.5 151250.5 C15:0 993625.5 1028208 1112964.5 1227788.5 665436 907273.5 801624 744416 829835.5 1472261 1392374 1508195.5 1293641 1628041 968266 1246525.5 1085104.5 1436420 978621 1830976 884452 1139579.5 1542034.5 1577357 688179 787387 745415 713585.5 773051 1320390.5 954676.5 2548539 839548 1642634 819421 696255.5 1126958 693538 1155410.5 760242.5 734925 739059 1780098 1017178 1230167.5 1196054 1401765.5 733367.5 1774447.5 1233328.5 748204 763144.5 1519273 905170.5 644502 594122.5 875827 1202402 978430.5 1292024 1220930.5 899822 1185987 864856 820851 740500 854300 771731.5 933475 755328.5 781080 802771 782715 Lysyl-Proline 40959.5 39867 41921.5 40113 39452 44306 41341.5 39810.5 41627 40736.5 41148.5 40864.5 55896 44527.5 42708 42485.5 40628 41069.5 41493.5 41908 40266 41892.5 41732 45583.5 40501 43275.5 40406 40316.5 44527.5 42296 44374.5 43707 41529.5 42599.5 40594 41559 43664.5 41523 42052.5 40604 41176 41380 41470.5 40755 40095 39538.5 40302.5 41644.5 46114.5 40089.5 43392.5 40594.5 43363.5 39898 43811.5 42264 41789 44490.5 43280 40476.5 44369.5 45314 46567.5 43057.5 42247.5 42574 42584 41629.5 43292 43828.5 42485.5 43717 42696.5 N-Undecanoylglycine 34454.5 32961.5 34790.5 34198.5 33482 38085 52376.5 43095 48847 46238.5 36653.5 40211.5 41951.5 32756 40238 41869.5 44868 46442.5 41688 37286 42379 46346 40499 36934.5 43544.5 37635.5 38370 39163 54053 40122 40120.5 48786 51542.5 40774.5 54047 43464 41928 63467 43885.5 53225 42140 50357 55660 39162.5 37243.5 43049.5 30553.5 34235 35366 40812 58047 42743.5 42814.5 51867 33199 46683.5 39118 63440 45713 47142.5 40471.5 50196.5 52380.5 64623 53749 37688 43587.5 42083.5 66051 52311.5 47990.5 39423 38665.5 4-phenylbutanic acid-O-sulphate 40802.5 49433 40164.5 35726.5 39809.5 40433 51230.5 36114 47673 43718.5 54196.5 44317 52813 39223 50315.5 42130.5 38111 40045.5 38778 41292 45222.5 45337 39201 40250.5 45247 44060.5 46698.5 51198.5 43950 37711.5 40720.5 38710 39223.5 42797.5 38643.5 41181 44281 38084 40445.5 44087.5 37575 40302 35913.5 42787 46609.5 35783.5 39413.5 39282.5 47342.5 36986.5 40461 39866 36144 36465 49002 49475.5 50372.5 51755 42108.5 109461 37668 40149.5 39835 57301 58903 59537.5 57855 66756.5 51627 58554.5 47425.5 56015.5 55643 Uridine 638313.5 701756.5 606351.5 547042 559016.5 645266.5 599500.5 562310 649950.5 712760.5 524424.5 543476.5 570443 550555.5 648838 516388 725989.5 660727.5 608050 626978.5 559728 611722 540112.5 718005.5 518270 569313.5 675333 762679.5 595751 532958 581137.5 602383 452256 541933.5 560060.5 524384 631973 545433.5 607806 557808.5 422038.5 463140.5 701504.5 548954.5 508872.5 533585 422940.5 542042.5 635641.5 552076.5 536676.5 505825.5 656721 687633.5 528869 594824 551841.5 646069.5 621516 544252.5 571697.5 574071.5 622233 343236.5 347420.5 312716.5 338667 356400.5 342194.5 326409.5 338534.5 383161 363120 Carbidopa 59555 60892 63820.5 56189 57594.5 57532.5 62626.5 55430.5 64813.5 57686 54916 58659 69773 58562.5 58173.5 58584 59473 63540 59844.5 57312.5 62336.5 68442 56161.5 60624 63202.5 61681.5 64252 72563 62836.5 55759 62482 53132.5 57944 57557 56202 56865 69828.5 59259.5 63680 70049 56390 60804 58165 60959 56785.5 59414.5 55805.5 63282 56617.5 59515 63435 61200 59528.5 59027.5 64144 57774 56303 70264 66814 57197 55440.5 61576 60085.5 67899 64788.5 75076 67680 67554.5 64286 65581.5 63555 73067.5 62044 Etomidate 91681.5 89201.5 92923.5 89852 91319 92293 91579 95914 94312.5 93179.5 91867.5 89514 102423 91249.5 104214.5 92307.5 91469 93883.5 92562 91924 94362.5 95578 97671.5 90282.5 94119 102818 92316.5 95085 92867.5 93421.5 96271.5 92697.5 98872 103169.5 106738 101814.5 101904 99029.5 101118 101067.5 95103 97785.5 93271.5 90736 93652 87152 89902 89921 90914.5 90792 92446.5 93392.5 92015 92464.5 93316.5 94754.5 92834 95234.5 93895 94954.5 90881.5 91739.5 91001.5 95570 90491 97088.5 95602 94860.5 96812.5 94805 98166 98190.5 91100.5 Polyethylene, oxidized 287313.5 280491 290430.5 267681.5 271021 286713.5 287229.5 278957 277374.5 269986 272086 274171 307164.5 272615 297157.5 275347.5 273504.5 272460.5 286736.5 279387 275852 276450 272180 285576.5 280825.5 280732.5 271768 274563 279808 293559 277771.5 292111.5 278600.5 281748.5 279743 277957 284115.5 272970.5 269305 278576 267256.5 278990 347828.5 282729.5 266105 264679.5 276430 266086.5 297927.5 268411 275750.5 275693.5 285442 277165.5 271708.5 273295 297034.5 284112 286657 294820 277658 279853 276610.5 405459 424997 440036 416699.5 409268 432932.5 470082 457425 450981.5 399455.5 1,11-Undecanedicarboxylic acid 91880 91012 93631.5 89365 91145.5 95666 99944 88412.5 94133.5 88521 94530 87751.5 109187 92664 84214.5 88063.5 89286 91090.5 96185.5 92536.5 89248.5 102047.5 93218.5 101748 90879 91758.5 88887.5 85857 91706.5 105929.5 90647 98301.5 94397 93943 91139 92434.5 88976.5 95111 89862 96708.5 89978 97754 103605 85973.5 89164.5 90914.5 86180.5 97096 105064.5 90247.5 90411 89922 96707 86659 94155 93617.5 110160 93999 99133.5 89744.5 93962.5 92221.5 99538.5 217939 237944 257584.5 227177.5 214009.5 248015.5 266344 270108.5 266102 201825 Chalciporone 91880 91012 93631.5 89365 91145.5 95666 99944 88412.5 94133.5 88521 94530 87751.5 109187 92664 84214.5 88063.5 89286 91090.5 96185.5 92536.5 89248.5 102047.5 93218.5 101748 90879 91758.5 88887.5 85857 91706.5 105929.5 90647 98301.5 94397 93943 91139 92434.5 88976.5 95111 89862 96708.5 89978 97754 103605 85973.5 89164.5 90914.5 86180.5 97096 105064.5 90247.5 90411 89922 96707 86659 94155 93617.5 110160 93999 99133.5 89744.5 93962.5 92221.5 99538.5 217939 237944 257584.5 227177.5 214009.5 248015.5 266344 270108.5 266102 201825 Isoleucyl-Isoleucine 392672 388378 388944 391928.5 386635.5 388135 390708 386850.5 391511.5 392019.5 391619 390782 400322.5 387490.5 382337 387469.5 389088.5 393781 392748.5 388625 392284 397216.5 395389 387689.5 393761.5 388708.5 390740.5 388767 403222.5 390288.5 390051.5 387945.5 392607.5 386074.5 392146.5 399576.5 395146.5 395604 393997.5 394114.5 388302 394218.5 384922 386594 389265.5 391800.5 382023 391779.5 392478.5 387547.5 392998.5 387127 390298 386434 389981.5 390221.5 389839 393639 392672 389554 388364 388617 391819 407676.5 405460.5 412844.5 409142 405842 412363 414517.5 419061 415436.5 403232.5 4-Acetyl-6-tert-butyl-1,1-dimethylindane 215558.5 213446.5 212506.5 214670.5 214721.5 212384 216355 213310 217118 217701 213380 214871 219797.5 211880 211265.5 215589 213825 217926.5 216774.5 217044.5 216773.5 219575.5 218084 216620 216632.5 212911 216583 212241.5 220115.5 218241.5 214276 214429 217989 213422 217037 219968.5 220905.5 220727.5 216779.5 216871 214480.5 216618 215013 212621 213414 215581 210448.5 217412.5 213923 214310.5 217991 214806 215204.5 215486 217090.5 215070 215311.5 218819 217426.5 215302.5 216237 216085 216549 230718 229666 233493.5 230068.5 227664.5 234671.5 236028.5 236616.5 234683 226076 Lamivudine sulfoxide 38100 47604.5 59754.5 37786 52444 54323 55704.5 61265 46155 41253 39098 39491.5 40695.5 50733.5 71775.5 64445.5 39780.5 44799 47380.5 48532 39560.5 38657.5 40542 46418.5 66900.5 41077 64771.5 50180 54665 54058.5 43988 39675 47553 48873.5 38614 43832 48412 37981.5 49696.5 57095 43692 55857.5 60338.5 60205.5 71066.5 59147 40737 47598.5 49338.5 44824.5 70147.5 49940.5 51615.5 51625.5 52339.5 55366.5 53127.5 41550.5 51642.5 61763.5 42613 78171 75030.5 42987.5 37236 42669.5 51256.5 46736.5 38250 38622.5 48525 44238.5 36529.5 5''-Deoxy-5-fluorocytidine 29788.5 31705.5 27467.5 25278.5 25127 27240 27058.5 26387.5 27277 29373.5 24411.5 30378 29647.5 26414 31103 24202 31810 29244.5 31458.5 29077.5 26707.5 28083.5 26371.5 33518.5 24618.5 25470.5 27020 30450 26846 26862.5 28809.5 26099.5 26085.5 27272 24923.5 27598 31509.5 26492.5 25259.5 26438.5 21102.5 26722 29938 31357 24239.5 28695.5 25134.5 23706 27159 27198.5 26769.5 26033 32422 29240.5 24756 31559 28754.5 31021.5 27333 26992 25120.5 26569 28007.5 21247 22446.5 21625 21386.5 22260.5 22301.5 21344.5 22774.5 23424.5 22905 OR-1896 35933 29634.5 35611.5 29015.5 30046.5 29686 29410.5 29434 29054.5 31806 36958 73071 30536.5 31276.5 30867 30130.5 31142.5 30091.5 35563.5 30187 30679 29562.5 30214 29975.5 30199 29561 29667 46770.5 31057 32792 29730 29680 30010 32300.5 39525 29985.5 29823.5 29331 31507 32383 28940.5 29803.5 31129.5 70215 30250 70545.5 31314.5 29717.5 34074.5 43247.5 30578.5 29987.5 29272.5 63104.5 28955.5 28742.5 30484.5 29801 27743 36100 29456 30839 29421.5 28190.5 27464.5 27684 27691.5 27839 28477.5 27706.5 27833.5 28137.5 27505 Lysyl-Valine 175549 177548.5 175649.5 178671.5 178569 176613 176816.5 175745.5 176547 174700 177948.5 175335 177792 177931 175303 176364.5 176925 175818.5 176257.5 177102.5 177614.5 178006.5 177661 176999.5 177639.5 176814 176549 177061.5 176867.5 177582.5 176041 176539 177627 176727.5 177938 178387.5 178000 177128 179017.5 178738.5 178709 178826 176017.5 176419 177740.5 177304.5 175976.5 178761.5 177137 176743 175981.5 176393.5 177272.5 176482.5 177857.5 178318.5 178073 176664 177230 176071.5 175880 176290 176427.5 189080 190934.5 194436.5 185538.5 184648.5 188808 200741.5 189141 199573 184921 Dimethylallylpyrophosphate 25030.5 23943.5 25896.5 24159.5 28363.5 31953 23247 27920.5 25811.5 25498.5 22506.5 21465.5 30630 25952.5 23223 27059.5 23946 25338.5 28872 26395 28450.5 27047.5 24130.5 32129.5 25283 27686.5 25051 30710.5 25156 26697 27193 24346 25285.5 29177 21930.5 21995 24490.5 24988.5 24887.5 22655.5 23826 22516.5 23727.5 25192.5 21017 22497 25855.5 24952.5 25498.5 20959 24433 26205.5 24277.5 24593 29553 27676.5 24013.5 29517.5 24172 27447.5 25673 27795.5 26455 19961 19354 19637 19372.5 21011 19225.5 19756.5 19795 19238 23265.5 3-[3-(Sulfooxy)phenyl]propanoic acid 69095.5 76712.5 110985.5 66950 67669.5 70756.5 57390.5 59555.5 63181.5 79554.5 59664.5 61156.5 67362 63973.5 62275.5 60825 57901.5 66906.5 75070.5 67723 57443.5 66837.5 71901 96704 84208 87769.5 59260.5 67315.5 59097 83904.5 58920.5 95292.5 67445.5 75516 58925.5 70289 60321 56817 64637 58079 58190.5 81474.5 50601.5 65533.5 57057.5 48904 48633 63547 64695 51084.5 60363 60468 165602 72600.5 95574.5 111325.5 88209.5 71742 57809 151779 64917 64710 80585 106418.5 82937 160177.5 66405.5 86168.5 204747 166511.5 127768.5 81730 572531.5 Isopimpinellin 148382.5 95132.5 95984.5 92419.5 86857 91182.5 159534.5 84671.5 93163.5 95334.5 82485 89572 89792.5 93196 99172.5 88603.5 88207.5 86677.5 89478.5 137155.5 91477 86614.5 83407 108511 96722 88434 84734 95000 92450 86164.5 84878 86517.5 87128 85805.5 85984.5 88623.5 88143 85243.5 86918 96197.5 93182 95385 85598.5 84571.5 87087.5 117229 108465.5 85467 88610 97119.5 91551 90159 86961 90473 92928.5 212638 82453 85137 84041.5 90961.5 83286 99209 91070 106866 99452.5 107610 100231.5 109063 100287.5 99405.5 99340 101839.5 109746 Dibenzyl disulfide 148382.5 95132.5 95984.5 92419.5 86857 91182.5 159534.5 84671.5 93163.5 95334.5 82485 89572 89792.5 93196 99172.5 88603.5 88207.5 86677.5 89478.5 137155.5 91477 86614.5 83407 108511 96722 88434 84734 95000 92450 86164.5 84878 86517.5 87128 85805.5 85984.5 88623.5 88143 85243.5 86918 96197.5 93182 95385 85598.5 84571.5 87087.5 117229 108465.5 85467 88610 97119.5 91551 90159 86961 90473 92928.5 212638 82453 85137 84041.5 90961.5 83286 99209 91070 106866 99452.5 107610 100231.5 109063 100287.5 99405.5 99340 101839.5 109746 L-beta-aspartyl-L-leucine 95690 96524.5 94409 88436 87754.5 95940.5 94853.5 89735 92816 98368 96260 107333 97426.5 89519.5 91764 91803.5 103268 98858.5 96851 94798.5 92083.5 95712 93862 107862.5 92823.5 93772 93598 104823 96569 101800 91906 92887 91578.5 91482.5 96235.5 93643 106182 91510.5 93728 98133.5 87942.5 92621.5 90076.5 105690.5 91410 107985.5 84936 94837 100890 100427.5 95165.5 93033 94793 107901 91188 94957.5 94145.5 105194 91761 90913 89212.5 94277 94799 108894 107716.5 115255 108672 110764.5 107761.5 112091.5 109684.5 109234 111154.5 Lenticin 37155.5 36576.5 36626.5 35500 35735 37193 36223.5 35268 36804 36909.5 35794 36246.5 36877 37808.5 37138 36381 37489 35875.5 57131.5 36148 41648 35966.5 35079.5 37008 35761 36194 35860.5 36684 36902 37490 36289.5 36044.5 36354.5 36756.5 37060.5 37068 39035.5 36694 35524.5 37254 35226 36198.5 42539 37732.5 34280 36696.5 38966.5 36538.5 36650 36583.5 36917 36764.5 36082.5 37632.5 36263 36604 36569 37974 36192 36677.5 35926.5 35308 36385 45754.5 46269.5 49105.5 49302 51050.5 50318.5 51137 55026 47719 47874.5 3-Hydroxydodecanedioic acid 285756 289508 289338 281551 284588 292030.5 285024 287226.5 285740 286326 283168 284291 301838.5 285287.5 290755 284399.5 286316.5 286632 292499.5 285967.5 287147 285716.5 283921.5 287944 288482 284490 285623 283545.5 281260.5 291416 285959 293693 280965.5 282614.5 285174.5 282929.5 291006.5 283663 282698 284659.5 281170.5 282838.5 317841.5 291032.5 288558.5 286600.5 296303.5 290661.5 304371 302876.5 292200.5 298338 292452.5 297304.5 293057 290967.5 309302 300048 306455 292693.5 290556 284690 285069.5 1130437.5 1381069 1226406.5 1258554 1345731.5 1538285.5 1898603 1785396.5 1717806.5 1384829.5 2-Hydroxyacetaminophen sulfate 95899.5 96577.5 132900.5 145167 95448.5 97494 95028.5 93711.5 386833.5 123545.5 119663.5 94745 94536 93677.5 94287.5 95432.5 98953.5 94310.5 97807.5 93781 144637 92896 94713.5 94600.5 100876.5 96095.5 95393 97586 94617 167409.5 94767 93080 105040.5 165429 120763 94258 96543.5 93467 96137 100857 94469.5 96531 99767.5 94410 95340 250009.5 170241 94868.5 108652.5 93684.5 96955.5 106120 95005 109807.5 95001.5 111879.5 95222.5 95947 91718.5 95712 93136.5 100811 97256.5 91357.5 90847.5 90454 91017 91024 92814.5 92008.5 90495.5 91022 99222.5 Malonylcarnitine 34343.5 35369.5 34370 33378 33574 34664 36932 39038 35928 36025.5 36487 84838.5 33760.5 33776.5 34801 34944.5 40159.5 34956 38514.5 38082.5 32005 34884 33537 39839 34120 35939 36295.5 41450 38985 37065.5 34466 34766.5 34973 35180.5 35450 36336.5 32834 33865.5 36305.5 34202 34443.5 38764 34499 51498.5 32562 89304 35725.5 35056 36240 34366.5 35902 33913.5 33346.5 37236.5 35091.5 38161.5 34042.5 37686 35225 32994 34409.5 34040 34316 38387.5 37773.5 40001 38375 41755.5 39334.5 39025.5 39435.5 39076 40914.5 Glutaminylthreonine 53725 48054 47894.5 50534.5 58466.5 51120.5 53817 54461 57756.5 56556 47064 58421 49772.5 46050.5 54882.5 56567.5 58098 57244 58346.5 48847 52870 49970.5 53298 42548.5 54086 46220 59986 62756.5 59305 57821.5 54827 49336 54828 43936 56584.5 55389.5 45229.5 51068 54350.5 53755 51030 55040 41923 59150 50218.5 66765.5 45135 54913.5 58137.5 55515.5 57007.5 55991 55478.5 52517.5 47165 53170.5 46286.5 48993 46582 52148.5 52825.5 59351.5 56968.5 38184 39165.5 39788.5 39990.5 39803.5 39122.5 39839.5 38143.5 41334.5 38445 Methionyl-Valine 131306 129344 126289.5 124862.5 127769.5 129950.5 130732.5 126100 129975.5 134660 126181.5 129911.5 127469.5 125715 127459 128575 129714 130401 134532 128456.5 131082 146352 130660.5 125098.5 128022 127091 127261.5 126838.5 127003.5 127389.5 129863 129492 129300.5 128167.5 129502 126060.5 127522 129734 131709 129023 127711.5 129566.5 129539.5 130810 127798 124510.5 492474.5 126822.5 127531.5 127742 131672 129518.5 127184 129680.5 125805.5 126363.5 129555.5 128257.5 126854.5 128671 127804 130792.5 128323 236243 248747.5 251207.5 238629.5 237232 258703 285438 272683.5 265490.5 230151.5 C16:4 26025 29640.5 26116.5 25828 26221.5 26529.5 54937.5 75373 27914 29697 30202 28336.5 26421.5 29405 25994 27025.5 29816.5 26740 27436.5 26617.5 28679.5 31706 29361 24862 25994.5 25693.5 29310 25670 28435.5 27743 27684.5 27923.5 30895.5 28326.5 32062 28796.5 30772 29506.5 28324 28166 30326.5 30765.5 29432 26998.5 28340.5 26334.5 116007.5 27575 26504 30018 27289.5 27601.5 28456.5 32898.5 33004 26407 27608 26346 29867.5 30852 25973.5 27375.5 27746 25536.5 26113.5 24728 25138.5 24558 25512 26205.5 26637 25921 25886 2-{[hydroxy(4-methoxy-1-benzofuran-5-yl)methylidene]amino}acetic acid 29502.5 29134 29650.5 28833 27659.5 28890.5 33248.5 32388.5 30437.5 29495.5 24145.5 24486.5 27949.5 26706.5 34014.5 30024 27892.5 28294.5 32694 26676.5 28090.5 28786 24243 66079 30237 26960.5 28414 38642 31224 27600.5 29882 24567 31201.5 34256.5 29780.5 30186.5 28961.5 27892 27074.5 32211.5 27412 28041.5 25296.5 29186 29015 30854 54836 27454 31629.5 25539 33484 29005.5 28147 27717.5 25056 28658.5 25863 33104.5 24937.5 25688 27014.5 33535 27776.5 22655 22245 22369.5 21468 21779 21549 21478 21509.5 23111.5 22153.5 S-Acetyldihydrolipoamide 51645.5 59939.5 68899 59749.5 53112 60820.5 63440 68213 75342 65596.5 49331 55959 56726.5 54757.5 56690.5 59760 66762.5 57695 66075 57462 57010.5 56288 55577 47508.5 56778.5 55548 63677 60478 58700.5 51461 56951 55669.5 61712.5 55228 60690.5 59041.5 53409 57797 53328 54889 53986 60249.5 100767.5 70514.5 61149 75857 73429 67961.5 56137 64466.5 70363 69094 50930.5 77952 53746 64468 56531 81168 72960.5 64104.5 66996 71690 83393.5 55215.5 43512 42114 51326.5 44816 48833 50259 42262 53421 45935.5 Epinastine 19354.5 19789 19388 18375 18383 19662 19808 20766 19708 21257 18650.5 19605 20031.5 19308.5 19574 19297 20278.5 20176.5 19474 19722 19429 21886.5 19454 20210 19751 19438.5 19690 19963.5 19746 19679.5 19955.5 18682 20422 20792.5 21253 20195 19479.5 19506 19238.5 19346.5 19627 19227 20352.5 20538 18799.5 20625 37589.5 19064 19540.5 19889 20135.5 19783.5 18791 20701.5 19167 19044.5 19107 19838.5 20431 19409 20348.5 20355 20201 26780 26969 28723 29196 28211 29091 30316.5 31136 28897.5 26776 2-Pentanamido-3-phenylpropanoic acid 11119 11094 11607 11027.5 11331.5 11892.5 11431.5 11953.5 11714.5 11742.5 10574.5 10980 11492 10939.5 12474.5 12158 11511.5 11335.5 12325 11738 11705.5 11583 11305 11621.5 11467.5 11260.5 11053.5 12465.5 11667.5 12324.5 11337 11150.5 11753.5 11785 11368 12163.5 10440 11647.5 11353 12147.5 11468.5 13077.5 12012.5 11975 11886 11281 30722 11904.5 11251.5 11425.5 11613.5 12024.5 10675 13163.5 11945 11707.5 11616.5 11357 11711 12251.5 10655 12418.5 12428.5 15426 16082 16500.5 15119.5 15109 16844 18495 16852 17815.5 15342 3,5-dihydroxy-4-(sulfooxy)benzoic acid 16494 15410.5 16908 14112.5 18578.5 15953.5 15895 16756 14974.5 18370.5 14667 14062.5 14841 15006 15410.5 16039 16241 15101.5 19813.5 15617 15040 14401 14507 20416.5 14955.5 15582 15730.5 17775.5 16833 19413 16132.5 14863.5 14325.5 13949.5 15055.5 14309.5 14865 14747 15146.5 14351 14445.5 14653 15749.5 15569.5 14951.5 14013.5 129071.5 14601 15290 16079.5 14836.5 15683.5 15249.5 15172 17503.5 15707 14381 15309.5 14511 15459 16069 15477 15343.5 12503.5 13061.5 13084 12813 13180.5 12941 12432.5 13116.5 12762.5 13676.5 3,4-Dihydroxyphenylglycol O-sulfate 40306 39616 41355 39019 39474.5 39357 39779.5 31329.5 38152 39450 29699.5 35745.5 34893 31196.5 35441 38318 37290.5 39819.5 40092.5 35039 33085.5 31864.5 32307 43352.5 33730 35082.5 38509.5 36603.5 33816.5 36386.5 32547.5 32712.5 34825.5 36994 33417 29322.5 30156 31668 30916.5 32946.5 32242 32914.5 31876 29236 32934.5 26841.5 62702 35380 36193.5 31534.5 35739.5 32788 33727.5 31249.5 38250 36565 37131.5 32970 36361.5 40287 31618.5 40434.5 40429 36633.5 34700 34595.5 30429.5 37975 32773 36242.5 33183.5 33305.5 39715 Methionyl-Threonine 32639 31504 31377.5 32185.5 32210.5 31001.5 29986 30982 30764 29790 29055 32256.5 30081.5 32318.5 32285.5 29737 29338.5 29560.5 33365 29777.5 30632.5 31227 30817.5 33749.5 30377 30272 29818 29943.5 31214.5 31733 30943 29792 31319 34131 29324 29234 29843.5 31279 29604 31684 31093 31186 29289 31605.5 30798.5 29617.5 40933 32821.5 30504.5 29704.5 33228 32815.5 30836.5 30729 33042 34762.5 33290.5 33653.5 29914.5 32444.5 30173 30783.5 31310.5 36375 37380.5 34247 35943 36324.5 39677 34926.5 36753 41588 37355.5 Heptabarbital 17272 16778.5 16675.5 16663 17261 17742.5 17161.5 17668 16876.5 17087 16742 17009 17398 17189.5 17748.5 17112.5 16635 16745 16871.5 17015.5 17635.5 17845 16670 17429.5 17032.5 16777 16779 17550.5 17583 17499.5 17487 16861.5 16975 17090.5 16859 17519 16960.5 17169.5 16396.5 16988 17491 17002.5 16697.5 17497 16391 17280 21429.5 16854.5 17069.5 16487.5 17031.5 16680.5 16448 17049.5 17497 18708.5 17704 17294.5 16740 17321.5 16714 17206.5 16799.5 18497 18723 18084.5 18215 18606.5 18892 19112.5 18878 19045 17790.5 Gemfibrozil 49740 50117 51019.5 48967.5 51137 50415.5 52315.5 56375 51162 52442 47760.5 47997 47694 49321.5 53931 49893.5 51153 48413.5 49122 48144.5 49575.5 49921 48751 47700 51226.5 50678.5 51198 50096 51330 51812 51935.5 51097.5 54263.5 66200.5 59732.5 54613 51419 55876 53927 54092 54895 53186.5 52993.5 50843.5 51844 49464.5 59597 51070 52091 55112.5 52062.5 48706.5 50296.5 51301.5 50109.5 59375 53359.5 49919 49528.5 48977 50340 49705.5 51303 65247 62560.5 58804 62676.5 59233.5 61782 62335.5 62807.5 61885 63193 C16:3 26374.5 37002 31679 34536.5 27873.5 29575 49686.5 66007 25624.5 32786.5 40495 32968 28218 39052 29493 30401.5 31699 34265.5 25315 34041.5 31946.5 41880.5 41317 28943.5 28173.5 26225 35911.5 26164 28986.5 29518 27557.5 37662.5 25634 30545.5 30506 29845 35843 26702 29728.5 28517.5 31465 31337 48739.5 36647 38257.5 33637.5 47054.5 27367.5 31052.5 45630.5 34049 36304.5 36830.5 31308.5 31060.5 27400.5 37353 35810 39134.5 37677.5 27905 28582 26141.5 41514.5 52561.5 37766.5 36849.5 46660.5 49432 39452.5 44054.5 42653 49945 N1,N8-Diacetylspermidine 26374.5 37002 31679 34536.5 27873.5 29575 49686.5 66007 25624.5 32786.5 40495 32968 28218 39052 29493 30401.5 31699 34265.5 25315 34041.5 31946.5 41880.5 41317 28943.5 28173.5 26225 35911.5 26164 28986.5 29518 27557.5 37662.5 25634 30545.5 30506 29845 35843 26702 29728.5 28517.5 31465 31337 48739.5 36647 38257.5 33637.5 47054.5 27367.5 31052.5 45630.5 34049 36304.5 36830.5 31308.5 31060.5 27400.5 37353 35810 39134.5 37677.5 27905 28582 26141.5 41514.5 52561.5 37766.5 36849.5 46660.5 49432 39452.5 44054.5 42653 49945 (Z)-9-Cycloheptadecen-1-one 10070 9031.5 10975 10161.5 8451 8748 10055.5 11978.5 8642.5 8125.5 9517 9340.5 9320.5 10799.5 11704 9790 8810 10579.5 8857 9937 8503 10066 9790 10353 8929.5 11024.5 9713.5 8053.5 8404 10564 8237.5 9540 11085 12063.5 11809 10575.5 10855 9950.5 9504.5 10083.5 12242 12222 19636.5 9579.5 10363.5 8513.5 24615 8247 10819.5 10564 12344.5 9680 12252 8479 9141 10338.5 12077.5 8617.5 10658.5 10308 8570 8635.5 8903.5 10836 12663 11055 12564 13151 12171 10467 9612 10203 12861.5 Deoxyadenosine 33710 31818.5 34446.5 33936.5 36062 32648.5 32517.5 32624 33145 31775.5 30918.5 30808 31083.5 32239 35369.5 34190 32021.5 33158.5 32942.5 32604.5 31375.5 32582 32725.5 35256 34494.5 32784.5 34618.5 43684 34704.5 32690 36484.5 32172 31514.5 33457.5 30915 31862 31292 32825.5 31338 30769 30932 31806.5 30292 34801.5 31694.5 32212 33978 33144.5 31674 31202.5 33717.5 32863.5 35676.5 31601.5 34547.5 33436.5 32136 35191.5 31384 32744.5 30166 31731.5 31872.5 31010.5 34533.5 31725.5 32719 33405 32588.5 34090.5 32214.5 32961.5 31571 Deoxyinosine 109976 102986.5 105678.5 109010.5 118771 106993.5 101925.5 102845 106574.5 202845 116959.5 105638 103239.5 105628.5 107581.5 104660 103950.5 102659.5 106353.5 104196.5 105393 110058 101652 178052 105204.5 105168 106424 104259.5 107268.5 108127.5 104864 101255.5 104822.5 106141.5 104064.5 106637.5 111530.5 107605.5 104400 104309.5 104571 103461 107356 110429 100511 98541.5 121946.5 119166.5 102884 101993.5 105705 104969 109391.5 102858 110455.5 109559 112707 106471.5 103088.5 102161 106510.5 106163.5 114893 126439.5 135980 131348.5 275855 200866 132041 137017 141460.5 142131 131958.5 3''-Hydroxyhexobarbital 115597 89265.5 67774 68623.5 118737.5 64946 125108.5 81546.5 107962.5 98803 84641 94085 79881.5 73241 67114 73249 126909.5 91041.5 86318.5 61269.5 96873 71861 82950 76126 79769 83745.5 88819.5 80817 116304.5 86167 67052 108264 83261.5 69130.5 73494 74469.5 64182.5 74135 72750.5 70598.5 79744 72711.5 56688.5 88215 81345.5 85190 85813.5 77580 89406 112669 79082.5 137217.5 89891.5 67721.5 95241 80531.5 61646 59542.5 65477 85332 114285.5 97546 93486.5 62053 60538 62174 60474 62089.5 63622 64839.5 63456 63563.5 62250.5 7-Aminonitrazepam 115597 89265.5 67774 68623.5 118737.5 64946 125108.5 81546.5 107962.5 98803 84641 94085 79881.5 73241 67114 73249 126909.5 91041.5 86318.5 61269.5 96873 71861 82950 76126 79769 83745.5 88819.5 80817 116304.5 86167 67052 108264 83261.5 69130.5 73494 74469.5 64182.5 74135 72750.5 70598.5 79744 72711.5 56688.5 88215 81345.5 85190 85813.5 77580 89406 112669 79082.5 137217.5 89891.5 67721.5 95241 80531.5 61646 59542.5 65477 85332 114285.5 97546 93486.5 62053 60538 62174 60474 62089.5 63622 64839.5 63456 63563.5 62250.5 Histidinyl-Proline 71835.5 67913.5 64672.5 65295 72556 65616 72006.5 68287.5 71428.5 71333.5 66266 68759.5 66969 66566.5 68419 66481 74096 69903 68556 64983.5 70507.5 70391.5 67099 66642 65851 67816 67930.5 66624.5 72424 67940 64343 72138.5 68095.5 66932 68892.5 66836.5 68066.5 66953.5 65876.5 66889.5 67065.5 65934.5 65278.5 69721.5 65710.5 67004.5 74269 68379 85627 71324 68089.5 76282.5 67868.5 67150 69499.5 72038.5 79590 64130 65031.5 68103.5 74999.5 70368.5 68263.5 67454 66831 68397.5 67794.5 65261 67057.5 69367.5 67072 68213 65930.5 2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione 85081.5 92903 86524.5 72542 83017 76774 98256 125193.5 75805.5 83438.5 72541 84966.5 86256 80671.5 103168 76793 88371 83637.5 96375 92164 76582.5 86641 70698 78939.5 72264 71828 98476.5 92146.5 95114 90133.5 92282.5 89705 86752.5 76314.5 84688 89886 83177 80000 80118.5 76957 99039.5 89136 79304.5 83011 81797 122592 77664.5 94213 106781 86795 83798 74326.5 87570.5 76890 91795.5 121853 132528.5 90474 77262.5 81030.5 87928.5 105729.5 88738.5 162431 180840.5 163120.5 152800 161616.5 172000.5 171108 153619.5 181752.5 184383.5 1-Hydroxyepiacorone 34354 36050.5 31340 32145 30524 32680.5 42599.5 42242.5 32507 32866.5 40321.5 36655.5 32803 28622.5 33956 30694.5 35669.5 33885.5 31876 35887 34064 37254 39366 31779 35989.5 37383 39042 35859 42599 39503 39589.5 39526.5 45396 39544.5 49313 44683.5 40990 44198.5 40130.5 41055 42523 47860 31142.5 35862.5 36599.5 30811 32856 33285.5 34885.5 34307.5 35759.5 31938 31301.5 34527 33793 37915 35271 34013.5 37186.5 33036.5 34315 34381 34876 39736 40412 37698 39104.5 37810.5 40932 40382.5 40076 41951.5 43763 C16:2 51937 73422 62193 79356 53595.5 55319 82329.5 103349.5 50531 76309.5 84019 75668.5 65775 94145 64986.5 70994 70812.5 79994.5 55686.5 80023 59640 89519.5 91393 68698 54155.5 51919.5 67515 49678 54124.5 61195.5 58413 97609.5 51459 82135.5 56853 53238 76676.5 50797.5 64998 52089 59545 53958 100541 80020 76941 90890.5 102248.5 54109.5 70430.5 91130.5 62851.5 74617 81574 58157.5 58584.5 48109 67767.5 81474.5 79759 87065 62947.5 56337.5 54269.5 83137 101119.5 66992 68070.5 84036.5 97257.5 73821 79220.5 84745 89362 13-Heptadecyn-1-ol 7161 8138 7807.5 8402 6821.5 7395.5 8192 10405 6734 7973 9060 7651 7258.5 8433 7383.5 8691.5 7634.5 7679.5 8058 8620.5 7184 9001.5 8567.5 7253 7564 7186 8080 6883 7522 7556 7142.5 8875 7396 8715 8241 8245.5 8022 7338.5 8452 7414 8535 8209.5 10191 8039.5 9290 7830.5 9267 7379 8462.5 8076.5 7856.5 7879 9119 6511.5 8117 18572.5 7877 7842.5 9041 10182.5 7805.5 9088.5 7604 8235.5 8660 7100.5 7437.5 7671.5 9105.5 7780 7534 7403 8713.5 Sulfamethoxazole 76213.5 77337.5 77619 336891.5 76643 78944 76670 77762.5 77220.5 76736 80827.5 76375 78112.5 77210 76780 76879.5 76348.5 76799 76683 76011 79430.5 77590.5 76120.5 78601 77269.5 76775.5 77767.5 77644 76877.5 76847.5 76159 76322.5 77140 77107.5 77918 76831 76836 77100.5 76616.5 77315.5 75777.5 77584.5 78531 77645.5 75795 77127 80278 75816.5 76295 75802 77263.5 75795 76736 75994.5 78180.5 78050 77317.5 76422.5 75977.5 78242 5192618.5 77132 76811 75997 76198 75836 75921 76270 75942.5 76732 76218 76139.5 76235 N-Acetylvanilalanine 21973.5 21521 22799.5 25745.5 21934 23932.5 22392 20783 23004.5 24870 20954.5 21509.5 23030.5 21244 23550.5 22245 20841.5 21723.5 22839.5 21324.5 20757 22083.5 21200.5 22801.5 22727 21901 21417.5 22725 21509.5 21897.5 22883.5 22413 22065 21690 20702 21904.5 21577.5 22035 21205.5 22826 20987.5 22196 20899 21424.5 20708 20304.5 21275 22593 22014.5 20398.5 22467.5 21256.5 21825.5 20752 23707 23149.5 22742.5 22089.5 21502 23207 170622.5 23139.5 22206 23610 22411 24308 24063 23897 23880 23983 23382.5 23910.5 23997.5 Hirsutin 21973.5 21521 22799.5 25745.5 21934 23932.5 22392 20783 23004.5 24870 20954.5 21509.5 23030.5 21244 23550.5 22245 20841.5 21723.5 22839.5 21324.5 20757 22083.5 21200.5 22801.5 22727 21901 21417.5 22725 21509.5 21897.5 22883.5 22413 22065 21690 20702 21904.5 21577.5 22035 21205.5 22826 20987.5 22196 20899 21424.5 20708 20304.5 21275 22593 22014.5 20398.5 22467.5 21256.5 21825.5 20752 23707 23149.5 22742.5 22089.5 21502 23207 170622.5 23139.5 22206 23610 22411 24308 24063 23897 23880 23983 23382.5 23910.5 23997.5 L-Agaridoxin 34628.5 71279 40552.5 41008.5 38111.5 37632.5 35031.5 32037.5 33347.5 32541.5 31877 32275.5 39925 35695 34928 32332.5 35134 39924.5 37722 35301.5 39832 32283.5 35739 34101.5 35891 37550.5 35206 34445.5 36298 36388 35796.5 37337 37090.5 37696.5 33225.5 34286 32196 45809 33884 40147.5 33830.5 34468.5 34123 37961 109047 33027 33432.5 36394.5 33427 35755.5 37846.5 35212.5 34687 30488.5 35719 35125.5 81529 42558.5 32535.5 38816.5 71199 40936.5 33496.5 44778.5 47188.5 49171 47654.5 44146 47250.5 52569.5 47931 49855.5 42634.5 L-beta-aspartyl-L-threonine 34628.5 71279 40552.5 41008.5 38111.5 37632.5 35031.5 32037.5 33347.5 32541.5 31877 32275.5 39925 35695 34928 32332.5 35134 39924.5 37722 35301.5 39832 32283.5 35739 34101.5 35891 37550.5 35206 34445.5 36298 36388 35796.5 37337 37090.5 37696.5 33225.5 34286 32196 45809 33884 40147.5 33830.5 34468.5 34123 37961 109047 33027 33432.5 36394.5 33427 35755.5 37846.5 35212.5 34687 30488.5 35719 35125.5 81529 42558.5 32535.5 38816.5 71199 40936.5 33496.5 44778.5 47188.5 49171 47654.5 44146 47250.5 52569.5 47931 49855.5 42634.5 Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate 65335.5 93755.5 71533.5 67823.5 57689 103805 131252.5 93340 64709.5 82779 98613.5 81274 83893.5 92419.5 69763.5 87015 69996.5 62992 84808.5 71386.5 64488 102657.5 118146 93082 86335.5 70185.5 85499 75328 66087.5 278312.5 77906 86501 89497 66098.5 100476.5 71248.5 100684 69820.5 66407.5 82370.5 67361 89423.5 75119 62201 72004 77485.5 80865.5 98166 114207.5 91054 71360 117562 114287 68000.5 127081.5 88495.5 77225.5 91570 83093.5 70725.5 115672 131448 85346.5 77855.5 81110.5 83819.5 78690 74406.5 83364.5 89199.5 85338 84389.5 74859.5 Homoanserine 62483.5 61857.5 59230 65930.5 61994.5 66354.5 60329.5 63664 62745.5 58609.5 66559.5 62115.5 61303.5 72552 70856.5 58047 66678.5 66052 61180 69236 61238.5 60899 79079.5 56730.5 60838 64010 61371.5 57899 64633 73067.5 71891.5 60059.5 61028.5 57261 64518.5 62112 68427.5 76688 71301.5 70733.5 66234 64634 60767.5 65470 60537 65628.5 63105.5 90395 61467 62114 65686 62660 69000 58477 73470 62836.5 62659.5 62565 66740.5 60474.5 71800.5 67404 61607.5 60204.5 58301 57512 57166 57426 56972 60124 57587.5 59287 56800 8-Hydroxy-4(6)-lactarene-5,14-diol 24245 25508.5 23975.5 25989.5 24095 22523 26284.5 36312 23798.5 24833 28037.5 24299.5 24751 27040 25615.5 22504.5 25476.5 25625 21979 26779 25020.5 25187 27492 23345.5 24372.5 23211.5 23507.5 22545.5 23934.5 24116 26099.5 28726.5 25085.5 29671 26486 25548 28952 26200.5 27421.5 25980 27608 26046.5 30262 28676 25606.5 23377 27673.5 24195.5 22444 24095.5 23199 23417.5 25457.5 23589.5 22828 23615 25378 23529.5 28003.5 26166.5 26086 22035.5 21941.5 26247.5 26320 26914 31590 26245.5 32549.5 33601.5 27004 29051.5 26160.5 Hypogeic acid 2677585.5 4868471.5 3088635.5 4091893 2585670.5 3046416 3428916 7567257 2532272.5 5501634 5774599 4849327 4753909 5536660 5460424.5 3706501.5 4756238.5 6046603.5 2989599 4536202.5 3328890 5474825 6183466 3780131 2433200 2769580 2988919.5 2531327.5 2591604.5 3320629 3858785 7828287.5 2812687 6708348.5 3033639 2458185 6809985.5 2724644 3104815.5 2366131 2769386.5 2450685 8833984 7276016.5 3473268 3888724.5 7175151.5 2757518.5 3883525 3855939.5 3514600 3155557.5 5020982.5 3675459 2711444 2618425.5 4270989.5 4069705 5601271.5 7222118 3852974.5 2919092.5 2978959.5 4377508 5003778 3597518.5 3524201 4279392 5259387.5 4075311 4343376.5 3841268.5 5281294.5 N-Methylschinifoline 33215.5 33971 30964 31904.5 28988.5 29608.5 37120.5 33462 29307 31876 29528 31958.5 31711.5 33986.5 27112.5 32369 32402 31803 27770 29565.5 36262 50357 35524 30121.5 32140.5 27213 33614 33319 29597 42278.5 35182 32994 33208.5 32422 28094 27983 29025 27713.5 31934.5 32146.5 30852 32615.5 29421.5 30193.5 32576 28198 29806.5 26234 29948 33485 30995 39577 36231 28298 33986 29899.5 33184 32034 29889 37734 39099 36625 32822 23517.5 23218 22858.5 23044 23191 24697 23386 24190.5 23306.5 25045.5 Pandamarilactam 3x 33215.5 33971 30964 31904.5 28988.5 29608.5 37120.5 33462 29307 31876 29528 31958.5 31711.5 33986.5 27112.5 32369 32402 31803 27770 29565.5 36262 50357 35524 30121.5 32140.5 27213 33614 33319 29597 42278.5 35182 32994 33208.5 32422 28094 27983 29025 27713.5 31934.5 32146.5 30852 32615.5 29421.5 30193.5 32576 28198 29806.5 26234 29948 33485 30995 39577 36231 28298 33986 29899.5 33184 32034 29889 37734 39099 36625 32822 23517.5 23218 22858.5 23044 23191 24697 23386 24190.5 23306.5 25045.5 Ascorbic acid-2-sulfate 77803 223258.5 85909.5 77294.5 77710 94638.5 103736 128287 93777 86079.5 80460.5 74330.5 88433 96945.5 92211 87942 95328.5 84335 94558.5 77349.5 79456 102085 76053.5 138265.5 122666.5 82840.5 79745 96125.5 102417 87069 88591.5 80356 74495.5 102557.5 74299.5 66287 86211.5 71775 70324 80859 77533 69996 123451.5 73454 100926 71358 86437.5 75018.5 174148 84621.5 81991 80773.5 88480 79652 91430 94384 104511 80087.5 81047 90111.5 199279.5 81083.5 85720 123360.5 130903.5 117469.5 106056.5 158709.5 134128 130556.5 110473 130373.5 170742.5 [(3-methyl-2-oxo-4-phenylbut-3-en-1-yl)oxy]sulfonic acid 28432.5 25710 25040.5 34656.5 24724.5 29280.5 22350 25107.5 29372.5 23872 23397.5 27934.5 41378.5 27369.5 28388 27918.5 27545.5 29945.5 26802.5 29519.5 40351.5 42216.5 32856.5 34062.5 29412.5 33048 23609.5 28467 41475.5 30700 28684.5 30791 28050.5 43577 21158.5 28608.5 25965 26262 27051.5 20569.5 25226.5 30192 26242 40439.5 23334.5 23317 24751 27816.5 30598.5 24359.5 24209 29348.5 29522.5 23144 39527 34830 28507.5 37624 25819.5 35439 32727 27131.5 32989.5 22861 23288 22612.5 21649 21606 23388 22369 22287 21848.5 25036.5 3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid 89828.5 70079.5 65902 79045 177251 92960.5 139345 60955.5 78810 100795.5 83503 101739 62916.5 102324.5 65152.5 89642.5 74727.5 64005.5 88324 81206 124082.5 173139 249333.5 65112.5 89250.5 92828.5 118257.5 61070.5 69156.5 106527.5 69511 70495.5 93423.5 102989 92604.5 86204.5 127966.5 66243.5 84901.5 113283.5 118989.5 115507.5 70345 68919.5 67014.5 105892.5 85367 116615.5 68269 103033.5 71794.5 92858.5 72012 63838 86697.5 107831.5 72996.5 87909 121976.5 95487.5 91981 101529.5 91531 59147.5 58049.5 57711 57059.5 58521.5 59852 58536.5 58817 58744 58969.5 2-(3-Carboxy-3-aminopropyl)-L-histidine 53737 45093.5 48332 48968.5 61978.5 55364 63343 60460.5 51677 55507 57007.5 54887.5 49448.5 177126.5 79353.5 51515.5 48525.5 53103.5 47342.5 64046.5 54535.5 71063.5 86712 46522.5 47588.5 53533.5 54860.5 45784.5 50605.5 67693 50802 55107.5 51815 59373 59389.5 55180 76056 50068 67440.5 64844 55805 55790 59374.5 57018.5 48179.5 55258.5 56708.5 65450.5 51825.5 56034.5 55156.5 50871.5 60910 49572.5 53876 48309.5 51743.5 54891 63506 60649 52500 56035 55163 50492.5 45403.5 47509.5 46713 48335 53525 49151 54319 48173.5 45498.5 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 71634 72102.5 66807 67454.5 70821.5 73151 97129.5 111499 79371.5 69241 80538.5 74020.5 75152 91335.5 83675 77281 72288 72402.5 71161 83412 72768.5 75155.5 78252.5 67869 66004.5 70435.5 79743 85027 73267.5 78713 76201.5 76607 73942.5 72320 78244 70147.5 70070.5 75081.5 73806 79061 81340 86560 76855.5 82590.5 79340.5 68813 95803.5 87366 75291.5 79022 100287 75956.5 74098.5 126701.5 72530.5 72333 85556 70658 93797 66391.5 71748 84589 76715.5 73900 74964.5 75951.5 71899 73126.5 76472.5 81114.5 77165 78578.5 73244 5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid 120291.5 125914.5 164013 120786.5 122875 160866.5 123748 133637.5 111991.5 117404.5 174478 98193.5 259530.5 168856 120169 108325.5 104748 131551.5 124081.5 137686 104234 158878 148300.5 208679.5 134286.5 124982 142187.5 101459.5 103333.5 185235.5 126060 180708.5 150863 134812.5 145834 134454 146317.5 105004.5 141603.5 117729 154328 146275.5 310358 113594.5 120984.5 107704 151891.5 128257 169983.5 115645 165168 100241.5 201273.5 92439.5 149673 125267 239366 133064 163163 198310 156241 131053 123481.5 161713.5 157063.5 172486.5 165479 165800.5 160542 163426.5 146930.5 145268 168514.5 Ipomeatetrahydrofuran 61167 68639 65779.5 75205.5 56299.5 54699 60410 61482.5 52553 77524.5 87051 70368 65600.5 79540.5 58217.5 64569 68166.5 72203.5 57520.5 87394.5 60726.5 67883 82204.5 65586 61762.5 59970 62618 50675 59708 66485 69514.5 99630.5 67639.5 83638.5 74412.5 62498.5 79932.5 68381 78007 62904 76857 71952.5 89689 70849 76906.5 81039 81599 61029.5 79472 74175.5 58598.5 61049.5 75763 59938 52095 53068 72580.5 66796 74718 71707 71444 58843 61066 65282 69071 62115.5 63583.5 64216 73590.5 63310 68274 65564.5 67266 Tolmetin 319853.5 45510.5 43093.5 45926 60091 44264.5 49283 42512.5 43681 50006 46519 50611 44090.5 63569.5 833043.5 48950 47201.5 45487 46086 51108.5 52803 62036 75226 42702 44126.5 44089.5 50017 43018.5 41518.5 49108.5 42809.5 51053.5 45626 49987.5 45967 43126 57428.5 40927.5 45539 51773 50131 47519 51367.5 44982 43409 54146.5 48455 48706 47753.5 51950.5 42539 46707 47381 41825 43815.5 46235.5 45306.5 50422 54446 49335.5 49873 49912 47955 43865 45082 42856.5 42859 43222.5 44935.5 41573 42860.5 43936 44751 1-(2,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one 129985.5 122378.5 137033.5 132582 157668 149686.5 162864.5 134896 146267.5 136404.5 145041 153711.5 227336 152731.5 163212 157356 142859.5 160010 146111.5 148933.5 148961.5 206308.5 160635 135977.5 151883 167818 158061.5 200272.5 166046.5 140676.5 150410 156518 126011.5 154883.5 142082.5 144094.5 160870.5 127380 165272.5 205319 123262 139255 154745.5 167288.5 145652.5 163871.5 139222.5 131101.5 144721 123997 156857.5 133526 157168 143485 165262.5 150922.5 143958.5 161566.5 162661.5 142261 133763.5 154275.5 159246 219590 160790 240769 206292.5 223766.5 220782.5 210219.5 180111 192080 202565.5 Hexose P 294807 309587 293122.5 233990.5 225802 245007 259732 254956.5 244343 248624 242491.5 256317.5 251159 299510.5 217531.5 283396 270220.5 248239 269921.5 267966.5 235349 236004.5 246531.5 285200.5 319445 329710 288184.5 242233.5 248431 267568.5 232675.5 264537.5 226833.5 266525 291805 244963 307067.5 240282.5 234904.5 279752.5 285037 239487.5 306309 218392 299032 223182.5 280382 288747 261588.5 257276 291741 323835.5 278920.5 266899 262348.5 363168 254151.5 244631.5 268796 274001.5 302173 270747 244443 552200.5 519713 530085.5 344516.5 615442.5 431357.5 456358.5 476905.5 371911 629772 L-Cystine 294807 309587 293122.5 233990.5 225802 245007 259732 254956.5 244343 248624 242491.5 256317.5 251159 299510.5 217531.5 283396 270220.5 248239 269921.5 267966.5 235349 236004.5 246531.5 285200.5 319445 329710 288184.5 242233.5 248431 267568.5 232675.5 264537.5 226833.5 266525 291805 244963 307067.5 240282.5 234904.5 279752.5 285037 239487.5 306309 218392 299032 223182.5 280382 288747 261588.5 257276 291741 323835.5 278920.5 266899 262348.5 363168 254151.5 244631.5 268796 274001.5 302173 270747 244443 552200.5 519713 530085.5 344516.5 615442.5 431357.5 456358.5 476905.5 371911 629772 Vidarabine 63762.5 62650.5 65122.5 61117 65878 65843 64170.5 66728.5 64173.5 63153 60603 63164 67182.5 63526 64656.5 66774.5 65460 64015 65049.5 63300 64022 65751.5 63090 72615.5 64079 65616 62455 74686 66758 65011 64905 64059 63569 62251 63473 62799.5 66183.5 63176.5 63094 64775.5 63290.5 64079 61665.5 65911.5 61657 64224 64419 63759 63467 68189.5 62086 67698 62543.5 64517 64835.5 64309 63967.5 69071 61533.5 62456.5 61916 64146 65370.5 66297.5 65697.5 66105.5 65879 66936 66420 64630 63210.5 65338.5 63571 (2Z)-3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxyprop-2-enoic acid 82404.5 92754.5 87492 85971 96025.5 99524.5 93507 98379.5 101353.5 88041 82386.5 87647.5 85120.5 88121 84588 98366.5 95545 98404.5 88067 78528.5 101907.5 83808.5 85550.5 73237.5 94420 89760.5 97926 92846.5 96141.5 88070.5 100940.5 83606.5 95372 80064 96571 90099 79889 95053 93139 94485 92169.5 97022.5 72908.5 87452.5 91545.5 89479.5 79072 96386.5 88269.5 94552.5 97832.5 102526 82819 78948.5 91484.5 90703 78783.5 83369.5 83741.5 86618 89444 100505.5 103289.5 88233.5 84651 87985.5 90526.5 87362 90055.5 91356.5 91502.5 99974.5 91167 5,7-dihydroxy-3-(3-hydroxyphenyl)-4H-chromen-4-one 92420 85038.5 83167.5 74975.5 81586 82916.5 77916.5 76914 83925 77321.5 79759.5 220958.5 81659.5 79686.5 71115 78204.5 79708.5 75122 89801 75937.5 88863 78089 74515 85048.5 86182.5 83619.5 73074 90661 80354.5 83170 78890.5 77276 71838 86043 87126 71263.5 81131 84987.5 73183 78913.5 73185 74193.5 89852.5 122418 81441.5 98360 83708.5 75776 85736 114521.5 72847.5 85718 72053 87006 86163.5 83931.5 74644 77397.5 75095 89394 88373.5 74856 78430.5 100875 94265.5 106917 100179 95556.5 97674 105119 96454 106563 93239 8-Oxohexadecanoic acid 193339 217421.5 207926 269101.5 179234 155836.5 206094 162809.5 163571 188341 353558.5 210523.5 163895 192233 161542.5 162259 207895 188118 179031.5 239853 178426 192517 208717 159423 265104.5 247566.5 173698.5 150836.5 200775.5 185351.5 228990 200673.5 313799 260908.5 297692.5 267022.5 245090.5 306778 309762.5 264776 359479 347696.5 208099.5 191067 280847 187834.5 186709.5 224250 172261.5 190618.5 168643.5 176114 178448.5 157388 172345.5 161071 197201.5 167555.5 222303 174256 167186 179278.5 151552.5 161394 195745.5 153136 149540 180146.5 181466 166922 162463 140142 193050.5 7(14)-Bisabolene-2,3,10,11-tetrol 72352.5 64694 85970 71949 66114 74829 75787 62708 72760 66334 71031.5 64433.5 116621 73787.5 67022.5 70259.5 63751 72195.5 75028.5 78045 65863 63488.5 71453.5 90912 70090 70172.5 74497.5 65166.5 67865.5 72643 66073.5 80325.5 80906.5 78883.5 66970.5 76797 72413.5 75331 73773.5 73030.5 76397 77182.5 95645.5 63843.5 67139 62076.5 70245 75959.5 88185.5 66347.5 71700 65315.5 81163.5 61002 65630.5 70444 98293.5 63406.5 78595 79901.5 72304.5 65303.5 77001.5 107555 106125 117680 107111 107444 114207.5 116377 121980.5 111806 104683.5 N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 59884.5 59769 59928.5 59079 59662.5 61339 59501.5 63014 60615.5 59748 58028 59662 59558 58879.5 60690.5 59765 57831.5 59532.5 60513.5 61120 60369 61830.5 59836 61169 60004.5 59609 59515.5 62356 61063 60770 60481 61355.5 59252 59750.5 60412 59762.5 59779.5 59707 60152 59468 59991.5 59407.5 60285.5 60085.5 58980 58634 59328 58560 59488.5 59280.5 59590 60160 60288 59823.5 59556.5 61461.5 69232.5 59646.5 59702.5 59557.5 58910.5 59611.5 61247.5 70232.5 72150 70027 70957 69160 71221 71634 69045 70136.5 71596 gamma-L-Glutamyl-L-pipecolic acid 59884.5 59769 59928.5 59079 59662.5 61339 59501.5 63014 60615.5 59748 58028 59662 59558 58879.5 60690.5 59765 57831.5 59532.5 60513.5 61120 60369 61830.5 59836 61169 60004.5 59609 59515.5 62356 61063 60770 60481 61355.5 59252 59750.5 60412 59762.5 59779.5 59707 60152 59468 59991.5 59407.5 60285.5 60085.5 58980 58634 59328 58560 59488.5 59280.5 59590 60160 60288 59823.5 59556.5 61461.5 69232.5 59646.5 59702.5 59557.5 58910.5 59611.5 61247.5 70232.5 72150 70027 70957 69160 71221 71634 69045 70136.5 71596 keratan sulfate I 163292 134832 174879 132694 140177.5 135610 166127.5 137353 139622 145822.5 148842.5 150928 239091 196845.5 142566 159479.5 145954.5 145059 142019 136000.5 164950.5 364360.5 189731 162131.5 153197 232863 143550.5 294978.5 155386.5 152274.5 148142 136521.5 191431 181149.5 165795 167715.5 226354 220982 165037 253504 145325.5 190789.5 138750.5 151789 136143.5 135596.5 130918 167036 138337 136172.5 147761.5 136823.5 142830.5 139649.5 144117 149337.5 136044.5 215007 205532 143139 135406 138442.5 142014 132142 130322 132218.5 131566 133973 134097 134168.5 133198.5 134140 132354.5 Alpha-Linolenic acid 1220990 1320186.5 1885739.5 1599652 1150124 1251349 1607059.5 1732830.5 987654 1622507 1940162.5 1800582 1206223 2024637 1187498 1630200.5 1307795.5 1561564.5 1087502 1572589 1314922 2033746 2862697.5 1234322.5 1041743 1039249 1687350.5 1119755 1096908.5 1438629.5 1126283 2105801.5 1022824 1715666 1615061.5 1086185.5 1736681.5 987485.5 1256380.5 1174165 1159172 1113572 1839289 1302958.5 1718306.5 1814538 2356956 934574.5 1531663 2064554 1443216 1402089 1586947.5 1072861.5 1022117 883095.5 2003092 1272439.5 1501540.5 2601589.5 1339295.5 1049052.5 1085275 2169621 2676888.5 1699914 1644048 1698256.5 2282259 1788398.5 1864594 1740318 2031283 3-Eicosyne 8852 9121.5 12681 11430.5 8385.5 8624.5 10847 11699 7388.5 10745 13035.5 12202.5 8764 14522.5 8932.5 10959 9008 10324.5 7815 10545.5 9273.5 14745.5 20995 8837 7711 7981 11006 8275 8029 9837 8120 14114 7637 11530 10778 7824.5 11442.5 7894.5 9004 8615.5 8169.5 8274.5 12156.5 9402 11061.5 13298.5 15634 7434 10395.5 13916.5 9831.5 10048.5 11273 7882 7775.5 7094.5 14848 9230 10642.5 18620.5 9554.5 7865 8182 16521 22573.5 12663 12598.5 13085 17665.5 12425 14124.5 12640.5 16549 Asparaginyl-Phenylalanine 22970 23728 25564.5 23656 22668.5 24178.5 22950.5 30454.5 22962.5 23152 23121 26737 28131.5 26973 27347 23405.5 23935.5 23592 22492.5 24938.5 25661 27535.5 27167 26269 23581.5 25603.5 23364 25739 26183 25292.5 26006 24710 22941.5 25727 25947.5 26409 26361.5 23057 24413 22829 26039.5 24595 24448.5 24502 22837.5 24436 24532 24146 22286.5 24117.5 23323.5 24606 23608.5 22925.5 24877.5 35808.5 32289.5 25696 26271 26354.5 22760 23445.5 24190 43866 42088.5 50150.5 47421 34846 40755 42914 42002 44824 39545 N-(1-Deoxy-1-fructosyl)valine 29738.5 30373.5 30598.5 27867 33144 27714.5 30281 33031.5 30494 30925.5 27772.5 29814.5 28386 28598.5 26940.5 30173.5 30005.5 31181.5 30105.5 29204 27990.5 28318.5 31320.5 31509.5 31383 32035 35361.5 41732 33446.5 30127 33033.5 29654 29257.5 29106.5 29118 28985.5 28449 27889.5 28774 27997 28706 28341.5 26809.5 27495.5 29485.5 30111.5 28448.5 26948.5 28363 28550.5 29089 28904.5 30108.5 26195.5 28529.5 27947.5 30292.5 29006.5 26130 29156.5 28305 31367.5 29356 29836.5 32860.5 30398.5 32212.5 29434.5 31083 30070.5 32494 30774.5 29560 1-Methoxyspirobrassinin 29560 30992.5 34184 31372.5 37053.5 41059 30845.5 47550.5 35287 34507.5 26402.5 27434.5 29538.5 33021.5 30227 32065.5 31289.5 33097 27287 32287.5 27651.5 30277 31852.5 41121 29691.5 32079.5 34213 36725.5 31114.5 33174.5 33852 32918.5 29585 27881 30338.5 26857 38483 34505 36001 29183 30034 27698.5 25020 30431.5 26355.5 24356 38976.5 24884.5 28482.5 27640 25871 31345.5 45217.5 32544.5 36355 30351 40793.5 31252 28625.5 33680.5 36281 28878 31701.5 26005 27182.5 24726 26484.5 26248 27929.5 26549.5 26389 26113.5 29457 Tyrosyl-Valine 64440.5 66501.5 65199 65996 64105 64836 69664.5 67295 64432 67454.5 69684 68267.5 64560.5 67425 65289.5 66263 65967 67239.5 65951.5 67090.5 65559.5 71492.5 76647.5 68909 64131.5 66105 66508.5 66394 65021.5 66093 76363.5 67996.5 69669 65992.5 73801 72692 68703 63957 66631 65002.5 64502.5 65188.5 67243 65981.5 77652.5 66332.5 65807 65153 65398 66674.5 64733.5 67110.5 67392.5 62906.5 64459.5 67561.5 67556 70135.5 66367 69776 64835 65369.5 64906.5 84180.5 81293.5 82074.5 81437.5 81987 85649 82152 82304 79552.5 81927.5 C18:2 13123053.5 18094668 15943981.5 22834246 11789317 12333477.5 15208867 19006043.5 11068691.5 21242221 21136737.5 21910003.5 15149127 24539191 13436797 22571589.5 18653991.5 18690872.5 13159137.5 24632968.5 16272159.5 23622083.5 25346164.5 12700700 12120550 12115729 17889783.5 11694500.5 13424878 14881835.5 14648833 27553553.5 11899850.5 16358216 16413430 11236044.5 22427445 11946173.5 16768084 11750437.5 15161460 12093330 23383940 19883478.5 20056708.5 23938350.5 28855086 12007948 18901996.5 25791552.5 14765059 23191099.5 23377670.5 14026425.5 12154108.5 10882550 18051120 16889023 19899371 29846301.5 18056051.5 13758633.5 12823224 26623189.5 30440071 21858270.5 22479100 22440228.5 28635676 21877727.5 24653522.5 22962525.5 23976493 N-(1-Deoxy-1-fructosyl)threonine 37526 40087.5 43901 50066.5 37065 34841.5 43512 45731.5 35450 46346.5 44988 51722 43460 48355.5 48547.5 45441.5 41686 50710.5 40820 54107.5 41371.5 65005.5 57684 63405.5 35876 39308.5 44499 53105 37712.5 40774.5 40237.5 55209 41389.5 42311.5 43404.5 38771.5 48673 40522.5 42744 36315 39966 36723.5 45520 48714 40083 52168 54807.5 35661 41708.5 49678.5 39239 46764.5 53223 36535.5 37010.5 34150 44489 47682 48577.5 56875 44560 43207.5 35034.5 52229.5 61702.5 46865.5 45294 47080.5 57043 44924 49308.5 46202 50281.5 Levosimendan 37526 40087.5 43901 50066.5 37065 34841.5 43512 45731.5 35450 46346.5 44988 51722 43460 48355.5 48547.5 45441.5 41686 50710.5 40820 54107.5 41371.5 65005.5 57684 63405.5 35876 39308.5 44499 53105 37712.5 40774.5 40237.5 55209 41389.5 42311.5 43404.5 38771.5 48673 40522.5 42744 36315 39966 36723.5 45520 48714 40083 52168 54807.5 35661 41708.5 49678.5 39239 46764.5 53223 36535.5 37010.5 34150 44489 47682 48577.5 56875 44560 43207.5 35034.5 52229.5 61702.5 46865.5 45294 47080.5 57043 44924 49308.5 46202 50281.5 5-Hydroxy-4-methoxy-6-canthinone 3-N-oxide 52220.5 54471 49150 47012.5 45447 53550.5 49646.5 50209 52050 58924.5 46159.5 49901 49966.5 52175.5 57256 48156.5 57469 54972 51894 57937.5 50199.5 52678.5 49993 55076 45709.5 45444.5 51768.5 53462 48337.5 46815.5 49068 55166 41944.5 48092.5 47500.5 42735.5 53637 47038.5 48978.5 46897 40884.5 42371 63874.5 53363 45618 49398.5 45744.5 43433 52237 53114 47626 45818 56479.5 56241.5 44858.5 47236.5 45263.5 49309.5 50862 51926.5 51754 50015 49859 43185 45657.5 42082.5 42047.5 42691 44134.5 42095.5 43207 44028.5 42930 Arabinopyranobiose 47721 51878 51534 57941.5 48125.5 49520 48363.5 56807.5 45087.5 64441 58316 57199 54739 60099.5 50044 53593.5 54826.5 57684.5 50409 63229 59186.5 62812 66158.5 52108 46826 49632 53867.5 50671 54874 52290 59328 72331.5 47928 53115.5 51186 46923.5 58964.5 47194 52364 43929.5 48346 45302.5 64382.5 62373 53364.5 61842.5 67721 48909.5 57449.5 57631.5 50857 56208 66485 50244 51688 46805.5 51600.5 55499 57273.5 69217 60852.5 49281 51504 62104 63363 52276.5 54285 57402 61617 53982.5 59118.5 58389 57574 Octyl gallate 107489 141695 119672 121861 95037 105366.5 155494.5 141430 105265.5 126860 163846 121035.5 111837 141999.5 111769 121462 124793.5 125009 106649 139942 105538 139826.5 150086 133091.5 97612.5 118003 135331 99265 115861 167659.5 126308 160505.5 150155.5 127845.5 124952 120304 140458 111410.5 122648 89076.5 114267.5 117092 121164 111945.5 109031.5 126045 121199 103911 132333 123355 109272 112794.5 140658 88022.5 103270 111932 111676.5 134254 119057 131974.5 128493 119662.5 127112.5 135485.5 138246.5 129792.5 125834.5 126057 140328.5 135522.5 135751.5 130114 127477.5 Miltirone 33762 40216 37672.5 41436.5 31237.5 32630.5 39593 45798 29675 44042 47556.5 45004 37413 47890.5 35466 39377.5 38177 42567.5 33662.5 50771 38164 48474 54309 35499 30290.5 32277.5 40365.5 30380.5 32910.5 39426.5 40230.5 60666 33549.5 43411.5 39845 32374 53554.5 32657.5 40099 31199 34188 33423 52948 44214.5 38724.5 50118.5 51750.5 29219.5 43186 48673 36401 40479.5 51185.5 36816.5 30642.5 30398.5 43054.5 41309 45084.5 55935 45747 34489.5 34445.5 48724 48082 45586.5 42063 40965.5 51370.5 42663 44069.5 42277.5 43624.5 Lactapiperanol C 41302 45432.5 50625 51033.5 39178 39437.5 49979 51368 37768.5 50874.5 54413.5 51241 54392 55062 42525 44340 44509 47769.5 39884 63855.5 45562.5 52831 59332.5 46811.5 43526.5 40202 45713 37059 42645.5 45513.5 47034.5 71677.5 40922.5 47772 49773 44831 56844 40937.5 46932.5 39954 50016 47333 65161.5 49822.5 46051.5 54394 58407 41011.5 47908 50922 48529.5 44323 59405.5 36377 39383.5 43822.5 54031.5 47912 54823.5 59029.5 48264.5 38892 43875 61104 63381 61706 56007 59957.5 64910 59245.5 58922 55914.5 61962 Guanosine 217091 246373 232205 253098.5 225709.5 297641 221994.5 303763 244954.5 302191.5 259962 292738.5 237193.5 284206.5 265297.5 334104.5 287406.5 263623 226050 337263.5 236383 260960.5 308468.5 237038 203258 200549.5 237138.5 210986 279889 230779.5 248297 407353.5 199847 242860 245645.5 200954.5 280632 201858 269887.5 196468.5 253746.5 225728.5 321960 271168 283022.5 314770.5 336805 207981.5 324102 353744 317523.5 331438.5 288191.5 268183 229133.5 265352.5 277713 241870 291922.5 323952.5 322240 253457 224405 224698.5 236896 210484.5 210495 213936.5 236195 203047 217543.5 208542 226326 Oxtriphylline 96624.5 107594 105252 109712.5 91174.5 94651.5 98608 118234 90945 121026 116909.5 121445 106188 121804.5 101868 104446 108598 113470.5 96791 131103.5 101690 115960.5 131488 103079.5 91270.5 91681.5 102134 92227 93638.5 99302 105526.5 148996 92087.5 107344 101847 89252 124700.5 91752 104262 90417 96192.5 92231 139544.5 115150 104465 127745.5 134421 91453.5 111382.5 118266.5 99746.5 103942.5 125128 99751.5 89831.5 89424.5 110694 111565.5 124018 136367 119849 95731 96407.5 106016 111160 99834.5 100600 100947.5 110881.5 97814.5 102433 98927 105094 Xanthosine 105221 116505 110017.5 116153.5 96676.5 101811 103500 116864 96536 124797 113364.5 126457 110630.5 135431 105244.5 111248.5 112640 121026 105076.5 134414.5 122006.5 130408 130992 139683.5 100165.5 105799 105712 102570 112309 116145.5 110377 143212.5 100488.5 114248.5 107235.5 97078.5 131385 106778 109778 93079 97587.5 95836.5 142348.5 143218 113428 135681.5 137322.5 96502 120347.5 122246 102900.5 107860.5 134329.5 433945.5 120749.5 107985 111298.5 113087 124890 147508.5 274731 100822 100615 193628 181481.5 161099.5 156646 179189.5 169765 171713 189518.5 169168.5 181998.5 2-Phenylethyl beta-D-glucopyranoside 88205 89427 103936.5 98417.5 85648 88949 89122 107083.5 82293 110764.5 105243.5 105962.5 98519.5 109025.5 90114 100924 100926.5 109030.5 101430 128648.5 95827 111388.5 122716.5 127212.5 95585 98142 97951.5 109263 103973.5 112716.5 112239.5 143485 117837 111150.5 126628.5 103609.5 126807 95764.5 107649 99903.5 94609 113290.5 140819.5 117402.5 110323 120698.5 138478 86737.5 129040 101070.5 95074 105917 126439.5 102791 84529.5 94288.5 103356.5 111473 112319.5 122513.5 113964.5 93879 91155.5 99132 108543.5 98381.5 98026 101659 110665.5 107124 103347.5 91762 108077 N-Phenylacetylphenylalanine 88205 89427 103936.5 98417.5 85648 88949 89122 107083.5 82293 110764.5 105243.5 105962.5 98519.5 109025.5 90114 100924 100926.5 109030.5 101430 128648.5 95827 111388.5 122716.5 127212.5 95585 98142 97951.5 109263 103973.5 112716.5 112239.5 143485 117837 111150.5 126628.5 103609.5 126807 95764.5 107649 99903.5 94609 113290.5 140819.5 117402.5 110323 120698.5 138478 86737.5 129040 101070.5 95074 105917 126439.5 102791 84529.5 94288.5 103356.5 111473 112319.5 122513.5 113964.5 93879 91155.5 99132 108543.5 98381.5 98026 101659 110665.5 107124 103347.5 91762 108077 Retinal 41329 42075.5 46939.5 45696 34107 39326 42343 44730 38582.5 49948 49271.5 47608.5 51377.5 53731.5 40831.5 43889 43326.5 47113.5 38027.5 57833 39868.5 48790 54669.5 48249 35798.5 36300.5 40174 34743.5 37874 46934 43520 70127 36961.5 49968 38198.5 36853 50112 36161 44626.5 38563.5 41914 39264 65778 45670 46119.5 51696.5 54052 38595.5 54500 50890.5 40195 40444 57094.5 41799.5 37002.5 36282.5 47754 47628 53047.5 54420.5 49398 38664.5 43065.5 46167.5 47475 44542.5 43973 43744 47573.5 42421.5 44039 42605 44738.5 Avocadyne 59722.5 64661 65574.5 77909 53767.5 53872 60451 57028 52329.5 71772.5 86411 72415.5 59746 68241.5 53004.5 57537.5 65465 65750.5 55334 81391 59588.5 67192 76815.5 55240.5 66690 60431.5 60567 49351 64446 62429.5 70983 84442 75524.5 68107 67440.5 70024.5 73338 71905 78557.5 65640 84367 76647 81712.5 64621.5 78072 71832.5 71963.5 58947 69970.5 70061 57177 59415.5 76412 57894.5 52053.5 53486 65359 63913.5 95906 70228.5 66759.5 55678 57390.5 60237.5 62878 61750 58560.5 57918 63874.5 57164.5 63243.5 57918.5 61782.5 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine 79994 94803 87063.5 82829.5 82046 87674.5 82942 90138.5 92021.5 90345.5 80529.5 90626.5 78530 93787.5 69352 92709 94321.5 98941 86972 89422.5 83953 85161.5 92196.5 77472 95336.5 84908.5 97676 93496 89781.5 83606 86350.5 91216.5 85304.5 77035.5 82170 85768.5 88817.5 79938 89179 98530.5 87449.5 86489 80070.5 84075 103697 106662.5 89281.5 84597 97422.5 103243.5 97354.5 103310.5 93554.5 92470 82834 78652 87796.5 91609 88872.5 96887.5 92995.5 102119 96865 66384.5 66332 67227 68530.5 62573 66985.5 64002.5 65368 68617 64864.5 3,5,7-trihydroxy-2-(3-methoxyphenyl)-1Œª‚Å¥-chromen-1-ylium 33498 33867 36685.5 34513.5 29195.5 30744.5 31120.5 33651 32399.5 37922.5 35468 37130 34456 37577 30380 34906.5 34470.5 35714.5 32540 39260 33340.5 37619 42374.5 37042.5 36911.5 31986.5 33132.5 32202.5 32046 35064.5 34145.5 43627 30172 33990.5 61969 30596.5 37574.5 32295.5 34810.5 31992.5 30985.5 31979 401981.5 36360.5 35660.5 39570.5 197607 31258.5 39031.5 39400 31956 35748.5 40224 50332.5 32347.5 32132.5 35935 36147.5 37322 43213 43920.5 32374 34138.5 41574 42659.5 41490 39887 42175 41868 39989.5 41318.5 40097 42321 Glycylprolylhydroxyproline 68091.5 66753.5 73258 68883 64252 65010 61203 70890.5 67162.5 74436.5 67031.5 72136 66536.5 76364 55576 70339.5 71954 75164 76538 77378.5 70179.5 72627 80410.5 70666 67788.5 63215.5 70661.5 66829.5 68276.5 70272.5 69961 84699.5 62705 61572.5 70733 63032 76735.5 60254 73160 72049 68898 66788 86719.5 69978.5 79337.5 84661 79127.5 63262 82990.5 84345.5 72303.5 75827 77097.5 72643.5 59204.5 61103.5 72495 80641.5 74464.5 75154 68298.5 75513.5 70829.5 81062 87159 82918 81827.5 74857 80059.5 83105.5 77649.5 79955.5 77253.5 Myristoylglycine 20408 21668 21318 21676.5 18332 19424 20809.5 22593.5 19533.5 22585.5 22520.5 22113 22336 22383.5 21627.5 20344 21197.5 22723 20048 25252.5 20680 22138.5 24144 19922 19544.5 19204.5 20371.5 18973.5 20524.5 21320 21642.5 26339 18712 22707.5 20463 20669 22508.5 20025 22675.5 19312 19292 19295.5 26965 22326 22125.5 22012.5 21211.5 19289.5 24960.5 27155.5 20077 21896 25462.5 20000 18647 20013 22228.5 20849 24521.5 23965.5 21940 20495.5 21557 17869 18885.5 18103.5 18871.5 17668 18405 17262.5 18611 17572 18281 4''-Hydroxy-5,7-dimethoxyflavan 230005.5 241311.5 234584 234207 245949.5 231260 258581.5 244992 236113 239427 232463.5 233540.5 292945.5 232907.5 234229.5 231048.5 232513.5 231897 233525 239188.5 239233.5 247260 238555 232503.5 265684.5 242607.5 246328.5 261660.5 259015 229298 238747 239830.5 231573 240958.5 236031 245918.5 235713.5 229419 241519 232948 229954 234893.5 238997.5 248890.5 242511.5 320926.5 299200 233490.5 253588.5 239056 238055 236169.5 240462.5 236607 236066.5 238039 249182 238027 236051.5 237661 232476.5 232709.5 235756 271029 264646 269425.5 267257 272734.5 265293.5 258381.5 260287 271416 259690 Hexadecanedioic acid 153010.5 132155.5 169455 142947.5 114571.5 142439 176750 159491.5 162202.5 130062.5 140286 122838.5 271023 192121 205887.5 142199 112791.5 177949 145659.5 200252 120972.5 147394 167581 204048.5 128723 161629.5 111336 135284.5 120087 174376 140687 194476.5 148844.5 222422 136965.5 151894.5 143059 145860.5 136310 139273 145887 169171 552878.5 164962 131044.5 124661.5 245423.5 145444.5 215949 147542.5 162190 136408.5 242549 128093.5 137602 134988 273748 140773 182147 167330.5 195607 117199 153327.5 198378 215951 203898 188577.5 226758.5 235660 204287.5 194071.5 177533.5 227495.5 Tenofovir 21307 21073 20094 21118 19398.5 19199 20262.5 19981 20624.5 21227.5 18919.5 20163.5 22650 25266 20149 20062 19491.5 22482.5 18925 22797.5 19231 22609 21992.5 26083 21251 20953 19805.5 24439.5 20292.5 21558.5 20527.5 24920.5 17840.5 21788.5 21822.5 19235 20541.5 18549 19192.5 17928.5 18682 18369.5 32276.5 20960 18071.5 21300 28125 17570.5 21588 21607.5 19669 20720.5 22250 19878.5 21729.5 19753.5 20237 25038 21816 23680 21436.5 21561.5 20213.5 23389.5 24458.5 26438.5 21183.5 25109 22535.5 22399.5 22553.5 21870 25094.5 Citrusinine II 21307 21073 20094 21118 19398.5 19199 20262.5 19981 20624.5 21227.5 18919.5 20163.5 22650 25266 20149 20062 19491.5 22482.5 18925 22797.5 19231 22609 21992.5 26083 21251 20953 19805.5 24439.5 20292.5 21558.5 20527.5 24920.5 17840.5 21788.5 21822.5 19235 20541.5 18549 19192.5 17928.5 18682 18369.5 32276.5 20960 18071.5 21300 28125 17570.5 21588 21607.5 19669 20720.5 22250 19878.5 21729.5 19753.5 20237 25038 21816 23680 21436.5 21561.5 20213.5 23389.5 24458.5 26438.5 21183.5 25109 22535.5 22399.5 22553.5 21870 25094.5 Arginyl-Isoleucine 91621.5 91714.5 92819 92213 90800.5 90869.5 92168 91867 90719 93160.5 92695 92910.5 93169.5 93089.5 90695.5 92454 91603.5 92731.5 91345 93335.5 92221 92453.5 94658 91737.5 90578 90337.5 91822.5 90117 91225 91659 91451 94765 91124 92917.5 92149 91898.5 92485 91758.5 92244.5 93444.5 91808 91147.5 94530.5 93053.5 92560.5 92921.5 92756.5 90888 92586.5 92920.5 90879 91907 94161 91005 91715.5 91658 92509 92620.5 93045.5 92831 91938 91087.5 91522 92685.5 93302.5 92353 92501.5 92421.5 93434.5 92387 92866.5 92754.5 92886 Hydroxyanigorufone 23981.5 22334 22404.5 23221.5 22720 24395 21984 23656.5 22886.5 23777.5 22876.5 23816 23722.5 24351 22654.5 22814 22302 23594 22655.5 23580.5 22349 22455 23642.5 24879.5 24035.5 23619.5 21688 23445.5 23680 23222 22414 24175.5 21344 24116 21750.5 21746 22619.5 21606.5 23209 22243 20826 23141 24932.5 23513 21866.5 23387.5 24491.5 22379 24221.5 22531.5 23390.5 23384 22400 29369.5 23602.5 22710.5 22911.5 24802.5 22514.5 24283.5 25999.5 24015 23693.5 23590 24765.5 24255.5 23285.5 24219.5 23350.5 24463.5 23930 23714 25019.5 6-Hydroxypentadecanedioic acid 145329.5 148149 145580.5 148617.5 144620 147945.5 146911.5 147853 145547 148824 148048.5 148444.5 152016 150168.5 142924.5 144748.5 144989.5 150615.5 147546.5 150264.5 149297 146155.5 149551 152771 146283 146738 146467.5 144276.5 148421 153527 148614 153829 148165 148198.5 147908.5 148789.5 147468.5 146934 145359.5 144516.5 149426.5 150412.5 149223 155958.5 152204.5 153890.5 149052 155993 152195 149090.5 149409 148944.5 147625 146179 144484 147852.5 178101.5 146395.5 155008 146287 150595.5 145037.5 151663.5 207948.5 218240 222941.5 224560 218204 231988 256565 243053.5 236416 214537.5 Dehydroepiandrosterone 44217.5 49094 44804 44495.5 42512 44879 53411.5 52257 43302 48602 45854.5 47583.5 47495.5 48433 43475.5 42450.5 43129 42750.5 42617.5 45390 45111 46261.5 62697.5 44355.5 48770.5 42009.5 44653 43891 41414.5 47666.5 45010 46024.5 44284.5 41359.5 50553 46151.5 44371 43787.5 46944.5 63518 46224 46475.5 48273 42793 44842 43815.5 49444 48151 48736.5 52999.5 41953 53333.5 62454.5 47119.5 52799.5 43454 49741.5 44942 51969.5 43754.5 58680.5 45479.5 44696 49953 52368 50249 49528 50643 52712.5 53351.5 52988 51452 50053.5 (S)-10,16-Dihydroxyhexadecanoic acid 88712 89871 91223.5 97060 119014 88811 96035.5 86909 108853 91240 102589 88978.5 97185 91409 94543.5 95549.5 86584 88338 90631.5 99259 91750.5 87788 100981.5 78999 115456 92214 99431.5 93081.5 106000.5 94130 95892.5 93257.5 104920.5 91629.5 97181.5 112983 103507 104639.5 101979 99129 151504 111314.5 94927.5 93624.5 97138.5 91533 80052 103244.5 92910 91420 96483 85967 102176 89862.5 99669.5 92158 96845 82399.5 110382 89404.5 97978.5 90254.5 91782 92815 96643.5 90841.5 88342.5 93220.5 89680 93499.5 94561.5 83951.5 93766 N-Succinyl-2-amino-6-ketopimelate 18727 16962.5 18072.5 17026.5 16759 17973 15626 17221 18078 19564.5 16778 17333 18151.5 17566.5 20732.5 16850 17390.5 16715.5 21352.5 17749 17396 18714.5 17708.5 19422.5 17692 19333.5 16812 22621 17106.5 18191.5 17349.5 18425 17877 18543.5 16474 16322.5 18099 16758 16651 18500.5 16309.5 15863.5 16980.5 17992 15918 19501 18708.5 17141.5 17813.5 16528 17115.5 16858.5 17136 18030 17403.5 16796 16258 21132.5 16300.5 17517 17106 16759.5 15658 17869.5 18371.5 18327.5 17294.5 20186.5 17472.5 17842.5 17447.5 17798 18536.5 Ophthalmic acid 31358 34104 31859 31989.5 34938.5 34146 33606 37288 33121.5 32063 32321.5 32781 30313 32346.5 33064 32735.5 31236.5 33502.5 34823 32758.5 33308.5 30163.5 30571.5 30257.5 32695 33072 30516 33000 33041 32831.5 30744 33903.5 32367.5 34941 34106 33298.5 30896.5 33817.5 30643.5 31990 31872 31906 32146 35225.5 32249.5 34852 35610 33331.5 33099 33023 33757 32841.5 30608 36423.5 32052.5 32996.5 32591 32241 32682.5 29233.5 34437.5 32409.5 31706.5 30742.5 32635.5 33228 31626.5 32520.5 32575 31512.5 30010 33585 32458.5 3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid 17501.5 15889.5 28987.5 15641 18273.5 16703 13146.5 12125 14201.5 14772 12877.5 14139 16141 13991.5 12390.5 14148 13237 15584 14659.5 17245 13886 15451 13708.5 23758.5 15511.5 17431.5 13753.5 14413.5 12896.5 20164.5 15457 14836 14095.5 18366 11225.5 15222 12619 13581.5 14607.5 13233 14157 15302.5 13937 13628.5 13971 10948 12995.5 15823.5 15834 12262 14623 16277 15869.5 12389 18629.5 18587.5 27081 21110 13759.5 19146 14928 18750.5 16525 10798 10832.5 11915.5 10369.5 11162 10862.5 10673 10759.5 10839.5 11279 5-(4-Acetoxy-3-oxo-1-butynyl)-2,2''-bithiophene 17501.5 15889.5 28987.5 15641 18273.5 16703 13146.5 12125 14201.5 14772 12877.5 14139 16141 13991.5 12390.5 14148 13237 15584 14659.5 17245 13886 15451 13708.5 23758.5 15511.5 17431.5 13753.5 14413.5 12896.5 20164.5 15457 14836 14095.5 18366 11225.5 15222 12619 13581.5 14607.5 13233 14157 15302.5 13937 13628.5 13971 10948 12995.5 15823.5 15834 12262 14623 16277 15869.5 12389 18629.5 18587.5 27081 21110 13759.5 19146 14928 18750.5 16525 10798 10832.5 11915.5 10369.5 11162 10862.5 10673 10759.5 10839.5 11279 Sedoheptulose P 76589.5 85211 90117.5 84650 77919.5 73779 86675 81965 82186.5 80935 70334 72129 72360.5 86073.5 77434.5 79109.5 73356 80165.5 88170.5 75100.5 87419.5 80657 79217.5 99622.5 88908 101849 81617.5 82536 83944 85999 89669.5 81583 84785.5 81005 82583 85918 79731.5 80718.5 85037 82725 87758 96666.5 67971.5 75237 92799.5 78912.5 71707.5 80598.5 76435 83925.5 85301 78512.5 81477.5 71870 101578 79045 87480.5 94530.5 71858 116457.5 77548 88388 94137 131896 114306.5 103689 98619 103191 115814.5 132076.5 147723.5 123322 143586.5 1-[4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indol-4-yl]-2-propanone 31240.5 32087.5 32664 33553 30266.5 32384 32885 31706 32813.5 32044.5 29718 33434 32805 31815 33006 32139.5 31989 31793.5 32092 31811.5 33988 32897.5 31397 36672.5 32712.5 34456.5 28851.5 31877 31725 33733 32230.5 31775 32586 33364.5 30410 32881.5 31163 31015 31325.5 33581 30942 33726 31253.5 31988 31376.5 29503 29313.5 32653 31935.5 31241 31250 31247.5 32313.5 31336.5 36495 33183 32274 35384.5 30098 37456.5 30942.5 32321 35166 36736.5 36325.5 34495.5 33155.5 33666 36032.5 37620.5 38166 36323 41444.5 5,6-Dihydro-11-methoxyyangonin 49615 66292 65603 50366 48327.5 59026.5 56046 44031.5 48624.5 53235 59591 49198.5 57633.5 52448 45435 53163 68277 58256.5 51388.5 66992.5 51334 56165.5 53047.5 100540.5 46124.5 61475 51133 47915 53978 90585 52048.5 64610.5 65624 49471.5 61699 55698.5 90813.5 51544 55431.5 48341 54523.5 55409.5 46322 42336.5 45411.5 52218.5 44856 67778.5 73607 48693.5 46820 48079.5 66757.5 40761.5 51606 52649 57021.5 77314 50479 48179 58863 57236 56923 38419.5 38079 40588 39073.5 38272.5 38974.5 39392.5 38126 40764 39178.5 1-Octen-3-yl glucoside 113375 113049.5 113271 112168.5 112117 113880 113892 113868.5 113075 112728.5 112303.5 113946 113269 112414.5 115598 113276.5 112459.5 112821.5 113597.5 113813 112338.5 112998 113786 111339 112778.5 112459 112901.5 111890 112529.5 112541 112829.5 114995.5 113841.5 114148.5 114656 113618 113941.5 114076.5 111810.5 113674 112305 114291 114929.5 113313 113102 112597 112065.5 112607.5 112785.5 114051.5 113272 113819 112338 112997 112699 114089.5 117588 113516 114890.5 114032 113382.5 112957 112280 407964 453269.5 451260 468711.5 423077 488382.5 591838.5 552274 500143.5 413373 Succinylcholine 13549 17096 12961 16095.5 13121 12558.5 15243 16233.5 13719.5 16687 16101.5 15644.5 15801.5 15072.5 14459.5 13810.5 14932 16192 13835 17042 15550 16648.5 18236.5 12651.5 15444.5 13657.5 15907 13972.5 13888 14269 15931.5 16799.5 17538 15128.5 16976.5 18027 18350 16929.5 16663 15860.5 19883 16545 16405 15468.5 16113 15176.5 17814 14784 14198 15848 12962 15554.5 15574 14556 15808 14333 17040.5 14573 16363 14212 14372.5 14438 15776 20615 25881 23055 23993 22606.5 26668 25370.5 25351 24027 26107.5 [2-hydroxy-5-(2-hydroxy-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid 15762 15864.5 16067.5 16986 15305.5 15521.5 15379.5 13342 15016 14346.5 13086 14398.5 20530 13564.5 13403.5 13913 13389 14112 15535 15409.5 14590 16400.5 14969.5 24913 17635 15420 14873.5 15994 15087.5 18208.5 16150.5 15147.5 14165 16307.5 11879 14586 13140.5 14382 13419 13444.5 12900 15749.5 13524.5 13384.5 12857 12381.5 13010.5 13917 14746 13106.5 15473 14533 14524 13061.5 21924 15525 17840.5 16885 14351 18671.5 14608 102679 16642.5 23076.5 19699.5 26775 22619.5 18168 20494.5 22088 17949.5 31755.5 19076 S-methylazathioprine 25590.5 25471 26509 27842.5 25000 26329.5 28461.5 24951 27395 25529.5 23771.5 26294 24422.5 23307.5 27323 26264 24822.5 23976.5 26044 27450 27418 25181.5 26224 27983 27215 28076 24706 31175.5 27107 25998.5 25878.5 24512.5 27031 28314.5 24252.5 26394.5 23617.5 22774 25492 24467 23054.5 25093 26246.5 23909.5 24424 26985.5 23777 23284.5 24359.5 24139.5 24666 25021.5 24102.5 27995 28424.5 25665 27158 29391 23733 29115 25473 28743 27140 38461.5 35456 38495 34178.5 33429.5 33882 37969.5 33815 36297 34740.5 (2S,4S)-Monatin 54810.5 59584 58602.5 52031 58108.5 57377.5 57956.5 59378 59391 58414 55429.5 55028 55842 61016 66564 56530 61094 59187.5 60008 54032 56297 55795 57235 56762 63919 56185.5 60214 65144.5 60421 56786.5 56827 53226.5 56813.5 53250 56626 55648 60748.5 56511.5 59291.5 65661 57849.5 59761 58273.5 57048.5 63259 65562 56159.5 58282 59250.5 61358.5 64371 64154.5 58108.5 61961 55680 54269.5 57525 57774.5 55293 55005 57664 65891 59637.5 55310.5 54645 55355.5 55734 53954 54972.5 55608.5 54339.5 58788 54803.5 Osmundalin 54810.5 59584 58602.5 52031 58108.5 57377.5 57956.5 59378 59391 58414 55429.5 55028 55842 61016 66564 56530 61094 59187.5 60008 54032 56297 55795 57235 56762 63919 56185.5 60214 65144.5 60421 56786.5 56827 53226.5 56813.5 53250 56626 55648 60748.5 56511.5 59291.5 65661 57849.5 59761 58273.5 57048.5 63259 65562 56159.5 58282 59250.5 61358.5 64371 64154.5 58108.5 61961 55680 54269.5 57525 57774.5 55293 55005 57664 65891 59637.5 55310.5 54645 55355.5 55734 53954 54972.5 55608.5 54339.5 58788 54803.5 11,12-Dimethoxydihydrokawain 91531.5 94139 84822 111288.5 97076 136374 84323.5 110981.5 100406 81386 151008 93146.5 96373 56791.5 92638 80479 113486 113598 79611.5 132144.5 80128.5 85092.5 169714.5 73204 108238 83700 103990.5 89711.5 128001 91896 144785 100157.5 87446.5 69650.5 121810 104852 108592 158277 165040.5 137176 112909 111987 91983 100934.5 86945 150906.5 89194 203964.5 95889 85053 121992 91244.5 119018.5 79109 163301 100363.5 103162.5 81736 137385.5 89838 110183 85382.5 98011 60921.5 62818.5 61434 63879 63041 62099.5 63639 60971 65557 64657 (S)-3-Octanol glucoside 21084.5 21050 21399.5 22663 21910 22146.5 23444 24638.5 21573 21849.5 23751 22153 30053 22219 26100 21980.5 23014.5 21879.5 21366.5 23664 21885.5 22104 24199.5 20393 21148.5 21452 22493 21328 23102 26393.5 25871 22779 24408 25648 25353 23896 24911.5 26259 24779.5 24078 25180.5 22595.5 23737.5 24240.5 21045 24129 21956 27006 22138.5 23955 23007.5 22672 22019.5 21280 25343.5 29262.5 23578.5 21362.5 24569.5 23555.5 22068 21522 25432 31225 27638.5 30150 32916.5 28809.5 31701.5 31503.5 31779.5 31251.5 26576 (2''E,4''Z,7''Z,8E)-Colnelenic acid 87665 85427 93782 81731 96186.5 83389 104876.5 86410.5 87903.5 80036 82838 78454.5 88931 79080.5 86635.5 88484.5 99376.5 90366.5 63757.5 69860.5 87081 89848 93141.5 71335 66748.5 89475.5 113370 110975.5 111872.5 112126 135539.5 101664.5 257564.5 156663.5 205807.5 210214.5 116524.5 237822.5 137265 100872 153402 157604.5 82259 75171 74552 76557.5 78047.5 88207.5 85107 92896 96577.5 79907 92093.5 77371.5 103877.5 69672.5 85973 79006.5 74450 121684 96348.5 95222 113754.5 59980 61507 54791.5 55367 63950.5 60410 58347 60518.5 56259.5 59767.5 3b,17b-Dihydroxyetiocholane 11939 14136 13578.5 14997 12362.5 12482.5 13638 14977.5 12147 14323.5 16280.5 14953.5 13965.5 16141 14316.5 13952.5 14151 15409.5 11365 16541.5 12741.5 16318.5 16491 12924.5 12970 12419 13634.5 11236.5 13016.5 13791.5 13820 18658.5 14485.5 15630.5 14262 14577 15866 14178 15638 12163 14966.5 14489.5 17873 14639 14997 14660.5 15858 11851 15310.5 16192.5 12454.5 13664 16635.5 12015 12951 12423 15654.5 13240 15747 15614.5 14709 12724.5 12740 16045 15177 13686 13995 14277 15470 14584.5 15105 13685.5 15884 Galactosyl 4-hydroxyproline 49918.5 55854.5 65924.5 56767.5 58062 63269.5 71512.5 54175 62019.5 58144 54789.5 50551 59927.5 56665 65999.5 58952.5 58758.5 69934 57588 57609 67989.5 62226.5 55368 56235.5 58892 59694 59748 61714.5 64782.5 53890.5 58588.5 51619.5 58734.5 53475.5 57720 62354.5 68795.5 45056 57461 68993 59293.5 60187.5 70379.5 57030 57050.5 56327.5 48425 66961.5 48377.5 56299.5 62737 53171.5 57441 53521.5 62577 58872.5 51243.5 61637.5 57398.5 56147.5 51653 62684 59888 64360.5 50663 70926 65292 60480.5 59392.5 60436 61931.5 58651 51103.5 N-(1-Deoxy-1-fructosyl)leucine 34447.5 34067 36476 32667 39805.5 34237.5 35962.5 35458.5 36303 34098 31668 31315.5 33851 31950 31421.5 33529.5 35410.5 35577.5 34470 34574 31653 31763.5 34425.5 33562.5 37953 34899.5 40492.5 54486 38325 34859 40657 33868 34354 30566.5 33506.5 34424 32386 34629 35050.5 31733 33881.5 33470.5 32056 32108.5 33776 38311 32392 34136.5 33920.5 33750.5 37946 34698 36692 29639.5 35945.5 30236 34584 32392.5 30264 31550.5 33774 37112.5 35291.5 30990 34430 31867 30993 30090 30641.5 30881.5 30547 32471 31776 Lysyl-Phenylalanine 42718 42087 43348 42214 43592 42490.5 43533 43810 42506.5 43442.5 42997.5 42270.5 43924.5 42615 43050.5 43420 42214 43103 42217.5 44765.5 42629.5 43334 44882.5 43584.5 42706.5 42753 43108 42912 44800.5 43864 45273.5 42403 44339 43561.5 45074.5 43617 43449 43790.5 43866.5 43198.5 43315.5 44168 43592 43006 42138.5 42767.5 42429 43422 42820.5 42597.5 43235.5 42790 43074 42573 43969 45037.5 43020.5 42772 43110 42582 43284 42173.5 44974 45992.5 44293.5 44632.5 44813 45143.5 45653.5 45379 47343 45108 44132.5 4-[(2,4-Dihydroxyphenyl)azo]benzenesulfonic acid 17246.5 16494.5 17613.5 17124.5 19129 18212 16727.5 16785 16921 17716 16320.5 17995 17904 16739.5 17909 17793 20589.5 19475 17784 17123.5 18958.5 19121 16810.5 17870 16363 17386 17986 17245 16723 17071.5 18416 18217 16697.5 16417 16833 15986 17178 16702 17174.5 18353 16593 16519.5 18024.5 17146.5 16698.5 16662.5 16583.5 16798 17296 18810 17309.5 17076 17728 16912.5 18052.5 17038 18874 17383.5 17012.5 17974 17331.5 19693.5 18240 16427 16548 16781 17109 16818 16221.5 16948 15777.5 17379 18050.5 gamma-Glutamylphenylalanine 48274 43356.5 42247.5 41795.5 43568 43455 45596 46830 42931.5 44379 39854 45020 60240.5 69275 357962 45448 41482 43436.5 44466 42540 43372 49735.5 41513.5 48646 42410.5 47294.5 42855.5 54449.5 43419.5 43001 42351 41919.5 41852.5 44752 39537.5 42861.5 47239.5 45166.5 39971.5 47478.5 40433.5 40629.5 42616.5 44243 41933 42009 40279.5 45681 42234.5 41103.5 43638 39976 42520 37073.5 42653 49995 47859 47370 43811 43152 42146 43215 43822.5 55468 52065.5 55828.5 52496.5 49913 50507 54637.5 51513 81657 50546.5 Ethyl (S)-3-hydroxybutyrate glucoside 29530 30146 28952.5 28453 28773 30050 30311.5 28972.5 27339.5 29779.5 27266.5 28013.5 31286 35830 129407 28995.5 27404 28339 27176 28535.5 29031 29839.5 27760 29708 29938 28160.5 28446 29229.5 31436 29974 28643 27421.5 28419 29997 29962.5 29123.5 30707 29624 29390.5 28329.5 29667 28846 28294.5 30394 29252.5 27843 27005.5 28885 31817.5 28069 31658.5 27533 28749.5 27103.5 29257.5 29610.5 30196.5 29351.5 28550 29191 28267.5 29090.5 28254 35307.5 34950 37404 37165.5 32465.5 32283 36675.5 34861.5 37574 33443 Isoleucyl-Tyrosine 101818.5 97141.5 97593 97296 97839 98665.5 98171.5 98598 98673.5 99727 97648.5 97558 98258.5 98880.5 107457.5 97774.5 99872 97910 98581 99918.5 98944.5 98037 98177 97105 97870 98005 98064.5 102403 98996 97396.5 98898 97926 98737 98376 98055.5 99706 99464 98473.5 97956 98328.5 97577.5 97471 99106.5 98647.5 96594.5 97535 96442 97450.5 98739.5 97449 98333.5 101597.5 97626.5 97294.5 97147.5 100829 98263.5 101002.5 97200.5 98429.5 98335 97446.5 97687.5 102058.5 101508 102705.5 102377 102501.5 103046 103671 104933 103210.5 102062 Gingerol 155810.5 153812 163814.5 149193 143238 153505 138268.5 131852.5 160139.5 145328.5 146382 191226.5 151566 139721 140439.5 185911.5 186158.5 169600.5 176525.5 139884.5 169111 146153.5 162294.5 122739.5 167246 224340 168284 144619 162007.5 136487 183170 223810 193628.5 147753 159652 179886 177579 184386 171948.5 181646 198047.5 188556 191180 191874.5 168642 178760 131742.5 182658.5 167955.5 156478 201313 197361.5 150976 204019 170972 180147.5 158711.5 154113 145592.5 159828.5 172128 146461 150933 177746.5 131891 167431.5 152990 148825 140405 141128.5 141296.5 172576.5 128847 9-Decenoylcholine 155810.5 153812 163814.5 149193 143238 153505 138268.5 131852.5 160139.5 145328.5 146382 191226.5 151566 139721 140439.5 185911.5 186158.5 169600.5 176525.5 139884.5 169111 146153.5 162294.5 122739.5 167246 224340 168284 144619 162007.5 136487 183170 223810 193628.5 147753 159652 179886 177579 184386 171948.5 181646 198047.5 188556 191180 191874.5 168642 178760 131742.5 182658.5 167955.5 156478 201313 197361.5 150976 204019 170972 180147.5 158711.5 154113 145592.5 159828.5 172128 146461 150933 177746.5 131891 167431.5 152990 148825 140405 141128.5 141296.5 172576.5 128847 13-OxoODE 208086.5 193992 220480 192363 182856.5 190898 226126 207905 180290.5 181252.5 205259.5 199899 185092.5 206295.5 339863 195255 186334.5 192997 177312.5 198149.5 194776.5 204149.5 226598.5 174922.5 188687.5 191180.5 193562 161383.5 187596 204272.5 177699.5 229149.5 195910 199414.5 206935.5 188912 211803 193085.5 189836.5 201936 203767 188197 254404 196296.5 205681 197946 192395 178030.5 195687 204235.5 200412.5 209835 206189.5 177507.5 179259 178509 213550 197643 204526.5 213725 183585 178563.5 188101 328386 332068 290658.5 253564.5 245309 290480.5 291350 275264 224609 276549 Phytal 7966.5 8162.5 7833 9395 6683 6960 6910 9047.5 7050 8891.5 10256 9116.5 8301 9243 8927 8077.5 8717.5 8676 7013 9955.5 7716.5 8686 10457.5 7611.5 8604 6917.5 8543 7445.5 8061.5 7292.5 8832 12126 8132.5 8342.5 7614.5 7217.5 8518 7208.5 8722.5 7711 8385.5 7438.5 10866 9199 8431.5 9257 9547 7442 9025 9427 7877.5 9193.5 9916 6778 6976 8997.5 8459 8075.5 10501.5 10432 11102 7335 6626.5 10502 10040 8727.5 8209 8592.5 10203 7955.5 8699.5 8743.5 9744.5 N4-Acetylsulfamethoxazole 163531 163909.5 166919 791818.5 163629 167547 163375.5 164377.5 163799.5 163595.5 168950 163025 163578.5 163945 165061 163996.5 164525.5 163762.5 164044.5 163516.5 165739 164189.5 162748 172512 164933.5 164162 163826 165201 163361.5 164266.5 164008 163745.5 163383 163873 164660 163488 163034 163626 163335.5 163714 162657 163629.5 166756.5 164928.5 163104.5 164169 168826.5 162987.5 164083.5 162995.5 164303.5 163871.5 163685.5 165308.5 163688 163969 163529 163355 163351 163643 13998357.5 164508.5 164011.5 163523.5 163868.5 163860 162913 162850 163424.5 163856.5 162379 164771.5 163569 N-Methoxyspirobrassinol methyl ether 38318 39142 39260.5 124083.5 39394.5 41182.5 39006 38670 38588.5 38664.5 38947 38875 39534 39523.5 39824.5 38182.5 38167.5 38856.5 39038.5 38326 39900.5 39086 38437 41358.5 38643.5 39044.5 38742 39760.5 38858 39087.5 37844.5 39330.5 37701.5 41569.5 39010 38811 38373.5 38077.5 38188 38378.5 37782.5 38364 39422.5 39334 38707 40652.5 42324.5 38268 38989 37731 39366.5 38340.5 38991.5 38334.5 38987 38646.5 38351.5 38634.5 38469 38504.5 2016725 39569.5 39376 38748 41670 38493 39210.5 39710.5 38761 37962.5 38459.5 40703.5 39362 Demethoxyegonol 30554 29184.5 28394.5 33428 32478 29939.5 26762.5 26875.5 29923.5 30013.5 27631.5 27407.5 26501.5 31602.5 28179.5 31801.5 27048.5 28641 31289.5 27506 31055 26115.5 29212.5 426447.5 29748 31676 33385 36249 31681.5 28660.5 32328.5 26969.5 27460.5 26891.5 28944 27294.5 25662.5 27189.5 28503.5 28523 28193.5 26266 26602 31390.5 31507 30966 31367.5 27062.5 33528.5 29428 26851.5 29734 32501 26732.5 33041 27813 71141.5 30362 26004 30876 113270.5 29606.5 32325.5 28967.5 30010 28238 30223 29754 30131 30362 28178.5 29254 29530 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 43775.5 43428.5 45495 43433 43502 46201.5 43151 55456 41755 40756.5 42112 42136.5 46323.5 40919.5 82561.5 41565 41652.5 41006.5 42285 52955.5 42371 63211 48896.5 59335.5 42638 52455 52744 46814 57617 65737.5 64277.5 47756 70177.5 49513.5 68465.5 59589 52979 63507.5 49446.5 57197.5 56663 62973.5 45814.5 48910 50172.5 42385 42458 52462.5 48338 42369 50345 45330 46461.5 45591 46036 49187.5 53262 46732.5 52406 39275.5 89085 41905 42654 79872.5 72967 85393 81675.5 72478 68656 77155 70192.5 74617 72349.5 Tanacetol B 44302 40767 42871.5 45939 42604 45254.5 45348 35163.5 44133 36743.5 48995 39496.5 51288.5 36642.5 38471.5 39257.5 40583 39414 43908 42874.5 41314 44693 40659 53445.5 44254 42533 42990 39503 44902.5 40625.5 43991.5 43716 51979 39603 52334.5 54034.5 46102 50025.5 48560 45856.5 63369.5 54027 40731.5 38045 43547.5 38509.5 33902.5 47222 39654 37643.5 50082 37485 47089.5 33811.5 38922 56122.5 46191 36792 49039 32855 66409.5 38551.5 40845 51835 46021.5 53833 53332 49928 54856 59278.5 50564.5 48109.5 47929 13S-hydroxyoctadecadienoic acid 530308 501025 487093.5 561575 548207 426671.5 528056 464800 470360.5 456181 589913 495374 432342.5 497703 588601 459349 477539 464347.5 450932 505491.5 523135.5 511764 589553.5 399209.5 552654 497017 468127.5 386205 529366.5 534719 461429.5 551018.5 584736 474507 529560 574327 557926.5 494099.5 483959 521311.5 610499 572266.5 497279.5 490589 575114 447763 491176.5 465498 448847 522344 464164.5 508196 503371 386896.5 412517.5 471473 480125 472643 591457.5 510157.5 456819.5 446699.5 462695.5 1098394 1200763 987159 751272 696011.5 959775 966708.5 909580 574394.5 859900 Nonadeca-10(Z)-enoic acid 127440.5 141532 155844 146413.5 106983 122764 115541.5 139936.5 113622.5 179573.5 168366.5 171931 181279 186073 140459 141616 143380 172641.5 125845.5 219797.5 125635 177682.5 204606.5 154270 110407.5 119333.5 125735 105911.5 121968.5 161379.5 152490.5 283400.5 109888.5 165429 125040.5 103748.5 158567.5 100371.5 158191.5 105230.5 112575.5 113197 219837 151984.5 151939 147503 190455.5 110472 213013.5 160454.5 114874 127935.5 217918.5 129046.5 102784 103369 149353 162309 182990 200646 182730 127528 139166 140695.5 145020.5 121723 124330 124532.5 142469.5 121864 134132 122581 132938 Hydrochlorothiazide 10536.5 10798 10974.5 16265 10740 11031 10410 10695 10730 11191 11438.5 10846.5 11095.5 11324.5 10392.5 10981.5 10761.5 10878.5 10567 10859.5 10949 11461.5 13120 70904 10589.5 10576 10521 11290 10492 10888 10913.5 10902 10725 10610 10505 10656.5 11101.5 10583 10325.5 10629.5 10586 10426.5 11928 11056.5 10514 10806.5 11101.5 10784 10759 11060.5 10988 16952 10712 10799.5 10604.5 10781.5 10926.5 48041.5 13449 37848.5 119296.5 10782.5 26642 11106 10871 11274.5 10303 10842.5 10655.5 10366 10485.5 10196 10441 L-Menthone 1,2-glycerol ketal 33682.5 31503.5 30428.5 34345.5 33492.5 30826 24546 27956 30743 28945.5 32507.5 35745.5 31737 28518.5 33575.5 31301.5 31040 30443 33371.5 30832.5 36730.5 32264.5 35721 31869 34133 35804.5 35509.5 27978.5 31262.5 34886 32690.5 30460 34026 32822.5 31103 29142 34834 30553.5 31914.5 40808.5 30219.5 31336.5 32619 28558 28756 36603 27344 32960.5 30055.5 35564 31584 28973.5 29799 29937 32139 46381 33141.5 34706.5 32667.5 30098 95930.5 32528.5 32291.5 21997.5 20746.5 19371 27185 20659.5 21436 23593 23081 28953.5 21111.5 2-(4-Methyl-5-thiazolyl)ethyl decanoate 13734 13752 15226.5 14946 14648 14424 14730.5 26608.5 14597.5 13951 13882 13605 12944 14126.5 35824.5 14170.5 14298.5 14096 14136.5 17176.5 13218.5 14273 15288.5 15822.5 14842 14940.5 14959.5 14907.5 14743.5 15459.5 14533 14749 15013 13750.5 14916.5 15403 14188.5 14802.5 14919 14806 15569.5 14600.5 14151.5 14877.5 13928 13796 13638.5 14409.5 13730.5 14221.5 14935.5 15498.5 14991.5 15723 14340.5 15218.5 19583.5 14433 17113.5 14571.5 23434 13907 14803.5 15036.5 14259 14934 14760 14897 14911 14698.5 14687 14518 14325.5 7C-aglycone 82435.5 83405 80933 80656.5 81264.5 89775 89606.5 173598.5 88546.5 87866 80127 79902.5 82998.5 82263 191611.5 80845.5 82950.5 81044.5 83974.5 82437.5 87302.5 84403 82806 106942 92040.5 88485 87059 99400.5 85140.5 86651 87770.5 78887 84650.5 84334.5 83285 86929.5 80263.5 87514.5 80727.5 83205 91661 82825.5 86827 105691.5 90739 100725.5 91793.5 82629.5 104548.5 92501 85486 82355 82100.5 105169.5 103853.5 86131 96411.5 86688 82050.5 79959.5 89082.5 81087.5 92711 113752.5 114068.5 115548 114941 112146 118187 131538 119623 122540.5 111962 Toxin T2 tetrol 57313 50427 51019.5 48837.5 53275.5 51565.5 181126.5 167006 175479 87299 50284 51048.5 50502 54405 58151 52514 52356 49485 63751.5 49833.5 72279 49736 51124 51740.5 51616 50187 50202.5 51729.5 53231.5 52886 53060 49069 54157.5 65028.5 51407 51123.5 50220.5 51355 50408.5 50951.5 51584 51454 155203 132009.5 296872 82917.5 81727.5 84693 51764.5 50697.5 51992 59285.5 49468.5 69107.5 51660 51415 49550.5 51114.5 49007.5 54797.5 51636.5 49914.5 53536.5 54474.5 54062 57766.5 55011 54191.5 55172 58180 56197.5 54922 54201 Artemether 86913 91616.5 118793 89584.5 87335.5 94474.5 112470.5 235410 120182.5 94196.5 76362 83565.5 86791.5 81358 99238 92757 99077.5 88034.5 94287 94902 98734 81446.5 81359 69171 97438 85100 96184.5 81431 96516.5 90133.5 93071.5 84729.5 94258.5 81410.5 86145 98094 91351 91866.5 89521 86931 92192.5 101615 152813.5 112400.5 118610.5 115653 90658 110215 96900 103291 120788 103897.5 92418 130440.5 90911.5 115679 118427.5 113475 130550.5 103188.5 112971 106299.5 127523.5 97999 86559 88227.5 99114 89560 90151.5 99483.5 87775.5 104556.5 88243.5 3-Oxooctadecanoic acid 1407518 1678555.5 1507700.5 2495960.5 1249581.5 1112456 1479103.5 1344450.5 1190373.5 1798769.5 2754383.5 1782969.5 1266643 1392760 1251316.5 1187733 1674954 1540127.5 1239434.5 1724730.5 1241802 1502391.5 1801597.5 1133521 2271465 1469446 1289924 1010403 1649093 1303844 1793983 1634908 2449653 1675737 1793302.5 2485913 1685953 2151431.5 1790027.5 1901540.5 2623425.5 2248484.5 1826900 1534904 2148744 1544011 1549257.5 1374705.5 1435215.5 1559794.5 1286691.5 1292456.5 1692573.5 1223764.5 1116628.5 1184926 1480877.5 1304146.5 2953564.5 1344044.5 1445052 1180463 1200438 1693213.5 1701796.5 1498309 1634073 1548445.5 1742951 1419045 1464586.5 1200871.5 1724043 [Nitrilotris(methylene)]trisphosphonic acid 8695 8328 9878 9423.5 9032.5 9015 8520.5 9456.5 9278 8523 9288.5 8049 9934.5 9008 9440 9276 9491.5 8810.5 8522.5 8341.5 8966 9288.5 9322.5 15587 8211 8453 8354 10315.5 9159 9180.5 10325 9064.5 9572 8879.5 9327 8420.5 10173 8945.5 9461.5 9982 8752.5 8034.5 9227 8276.5 9213.5 8856 9044.5 8649.5 8610.5 9034.5 8265.5 9473.5 9411 9348.5 8577.5 8411 8250 12810 9380 13678.5 20762.5 9185 10712 10634.5 11653 11209.5 11439 12374.5 11867 10614.5 11177.5 11064.5 12113 Imipenem 17496 15721 16100 18479.5 15417.5 15374.5 15188 15413 15758.5 16625.5 14203 16669 15512 16763.5 34234.5 16356 15067.5 15677 15958.5 14988.5 15211.5 15357.5 17746 17136.5 15764.5 15478 14847 17039.5 16258.5 17398 15452.5 15444.5 16614 14755.5 16374.5 15516.5 15614.5 15743.5 16051.5 16092 15484 16322 15498.5 17137.5 15545 16121.5 14132.5 15416.5 15032 15457.5 15219.5 15931.5 15933 17275 16113.5 24098 15713 15578 16678 16600 66313 15069 16212.5 15150 15769.5 14837.5 16357 16706.5 15965.5 15590.5 14927.5 17444 16439 Graveolinine 17496 15721 16100 18479.5 15417.5 15374.5 15188 15413 15758.5 16625.5 14203 16669 15512 16763.5 34234.5 16356 15067.5 15677 15958.5 14988.5 15211.5 15357.5 17746 17136.5 15764.5 15478 14847 17039.5 16258.5 17398 15452.5 15444.5 16614 14755.5 16374.5 15516.5 15614.5 15743.5 16051.5 16092 15484 16322 15498.5 17137.5 15545 16121.5 14132.5 15416.5 15032 15457.5 15219.5 15931.5 15933 17275 16113.5 24098 15713 15578 16678 16600 66313 15069 16212.5 15150 15769.5 14837.5 16357 16706.5 15965.5 15590.5 14927.5 17444 16439 Tazobactam 97444.5 99526 90297.5 86554 93209.5 98363.5 98659.5 90030 102470.5 106855.5 165870 101434.5 95604.5 99049 103671 116837 114228.5 102772 102470.5 94780.5 100196 92175 93358.5 93410 92082 96872.5 92440 88413.5 94221.5 102371.5 91366.5 95480.5 91747 89770.5 94112.5 92757.5 109988 99468 89111 96627 96367 91518 95308.5 89033.5 94371 91291.5 94104 98962.5 87791 97867.5 94009.5 95040 84087 127334 99146 90956 90111 95375.5 95489 92535.5 100216.5 96944.5 98315 77862 80819 76377.5 77126 75021.5 76865.5 77393.5 78818.5 79755.5 76066 Promazine 5-sulfoxide 59711.5 56433 74483.5 58100.5 61335 61197 75254 58292 62042.5 55904 61365.5 57044 56258 57056.5 57755 61270 59509.5 59431.5 63195 60048.5 57316.5 57969.5 59962 63053 57099 60913 60124.5 63334 59528.5 59894 63307.5 62733 62884 62554 63199.5 60325.5 65107 65548 58428 56631.5 56402.5 56496 63531.5 57912 56504 58089 63362.5 55947 60703.5 58283.5 61819 53993 61878 66434.5 58297 54648.5 69342.5 61389.5 55273 59306 60034.5 61094.5 59376 62888 64780.5 58889 58230 59691 63521 70429 66357.5 65120 57561.5 MG(0:0/14:1(9Z)/0:0) 53792 59668 57875 69182 53314 55503 60043.5 52543 56598 60358.5 65756 58602 74047.5 64690.5 58627.5 57393 54592 62235.5 59680.5 73651 56227 56153.5 71665.5 62760 58286.5 54057 57618 51060.5 57220.5 65048.5 59890 71201.5 65634.5 66067 58274.5 62619 57190 59125.5 68201.5 54685 67653.5 65281.5 96748.5 58488 63212 64340.5 63989.5 59593 65408 62061.5 58952.5 54810.5 74002.5 45776.5 49592 54340.5 73777 59172 74491.5 64677.5 60884 54804.5 62120.5 56138.5 59809.5 53758.5 52457 53406 61458 56681.5 57373 52695.5 59608.5 (R)-3-Hydroxy-Octadecanoic acid 686300.5 672272 743388 638155.5 587269.5 618914 614574.5 631914.5 670239.5 705035 723266.5 629154 718390.5 663378.5 749693.5 657548.5 680402.5 771061 653046 692663 647075 727057.5 738126.5 620887 613632 626159 625437 628139.5 638082 692806 654845.5 717824.5 593081.5 692709.5 617709.5 564665.5 799727 599849.5 654031 663413 598183.5 611883 722982 686404 734418.5 602943.5 793637.5 585408 796172.5 722004.5 584283 694796.5 713854 588798 606564 593232.5 690079 667685 728788.5 679175 664822.5 614076.5 687967 898756 866528.5 891016 864355 838171.5 902267.5 906366 929351.5 771220.5 943598.5 Acetylglucosamine P 30601 28827 31478.5 27207.5 29714.5 29580 28403 27539.5 30603.5 29061.5 37545 27048 29438.5 29347.5 31410 32913.5 31934.5 32310 30111 31263 28953.5 29795 27379.5 33685.5 27361.5 29346.5 29206 32230.5 28635 30174.5 28223 28380 27759.5 27864 28876 26680 33021 27628 27218 30539 27150 27973 35871 28651 26593 28677.5 28141.5 28905 27371.5 29233 28538 29208.5 27537 33801 28597 27616.5 28338 30185 29278 27407 28995 29452.5 29250.5 30401.5 31453 31399.5 29378.5 31958 30207.5 30292.5 28975 29038.5 31467.5 Glycerol tributanoate 294723.5 286318 285392.5 290624 290104.5 293011 300565.5 289952.5 287940 290438.5 286635 294121 287633 299492.5 287813.5 290144 289155.5 291643.5 295899 291893.5 293245.5 291710 296976 290312 287310 286340 291825 292375.5 294073.5 301041 292011.5 298761 298581.5 311340 297967.5 292653.5 298105 300927.5 295654 296528.5 299878.5 304459.5 299365.5 305922 293416.5 289370.5 285484.5 287603 291773 295450.5 299649 285303.5 295387.5 323290 296295.5 292689.5 293992 289449 289684.5 301399 288235.5 291541.5 290502 395441.5 417575 414404 409062.5 395002.5 419612 448903.5 457637.5 440084.5 398162.5 xi-7-Hydroxyhexadecanedioic acid 91256 88835.5 92528 90325 88580 93431 99256 93689 89281.5 90179 91094.5 89293.5 95093.5 89615.5 95318.5 89199 86589.5 88944.5 93027 90078.5 88583 87755.5 91291.5 93372.5 95236 98498 91969 90997 93322 95027.5 91841.5 93168.5 101312.5 99808.5 91098.5 102709.5 91782 97456 88320 94124 97638 101614 91666 93014 92478.5 90094 88246 95966.5 93028.5 91940.5 99162.5 98216 91627.5 89382 93996.5 89931.5 98781.5 90615 96329.5 89489 88176 90506 95189 154389 163479.5 168948 167137 156115.5 163634 181018.5 179893 173088.5 161936.5 Eicosapentaenoic acid 187273.5 217243.5 205428.5 234897 183541 199317.5 450469.5 412521.5 195272.5 244700 270289.5 241038 209002 306400 181956 228125 208304 227171.5 183827.5 224590 213527.5 378018 377956.5 203787 186697 191279 246581.5 196776 194404.5 266735.5 201793.5 306518 177732 229889 191345 169641 307755 172429 205920 204755.5 185534.5 176794 255129 209927 217024.5 301677 283594 193149.5 232823.5 290578 180097.5 226251 267504.5 190034 299086.5 172309.5 221469.5 248031.5 326714 328145 240736 221091 206241.5 403253 470409 388222 364611 375297.5 424901 355734 388856.5 418370.5 401391 MG(0:0/14:0/0:0) 34146 38938 35332 41633.5 32487 34821 72037.5 64768 36617.5 41994 46604 41519.5 36897 51606 30419.5 38148 36681.5 39395.5 34089 37515 37962.5 60962.5 63105 35124 33781 35065.5 40988 34575.5 34572.5 44160 36516 48721 33009.5 40272 34515 31629 49498 31661.5 36049.5 36082 35281 33718.5 42978 35447 38487.5 49721 47284 35714.5 40273 50304 33140.5 38560 44445.5 32275 49058.5 30040.5 39452.5 42774 54323 51972 39693 40032 37101.5 69765.5 81795.5 67937.5 61960.5 64077.5 72372.5 59664 66101 73338 68399 N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine 28909 28705 29941 30966.5 28779 33506.5 31233 33017.5 30503 28336.5 32952.5 29753.5 32673.5 30104 31624.5 29356 30265.5 31803.5 29817.5 33780.5 28357.5 30688.5 35055 34294.5 29404 30073.5 30165.5 32240.5 32844.5 30545 31341.5 29069.5 29611 29666.5 34440.5 31906 32340 33523.5 34083 32711 32862 31665 31588 31337 30690.5 33204 29406.5 36221 29179.5 30113 34333 31344 33039.5 88786.5 32696.5 32031 30983.5 32247 33013.5 29442 31644.5 29710.5 30445 31963 31578 31766.5 31275 30219 31396 29612 31262.5 31820 31383 Tryptophyl-Valine 28697 27581 28756.5 37001 37491 29123.5 32082.5 29701.5 32464 28271 35519 28645.5 29493.5 44845.5 26761 29240 28962 27809.5 38297 28041.5 33427 33139.5 39207 31567.5 28184 28572.5 28559.5 33049 29913.5 28963 31550.5 30180.5 34534 57788 37384.5 30643.5 38095.5 38518.5 33746 36686.5 41259 39759.5 27906.5 38096 36550 35442 28000.5 34860 36202.5 38906 43413.5 36201 40666 42719.5 42533.5 31071 30172 29094 29301.5 30455.5 31364 30929 31010 35758.5 33048.5 33287.5 36341 31414.5 35187.5 34082.5 34672.5 34723.5 31695.5 3a,16b-Dihydroxyandrostenone 22469.5 23781.5 23281.5 24782 23678 23296 27104.5 27996 23545.5 24712.5 23274 24178 23564.5 24430.5 23961 24500.5 21969.5 24878 25121.5 25824 23974 28088.5 28509 21888.5 25427.5 22017.5 25308.5 24106.5 27095 24132.5 26288.5 27961 22840 23547 27314.5 25213.5 25493 24003 25813 25041 26476 25500.5 24951 24315.5 32690 24632.5 24337 26320 25711 24824 22299.5 25615.5 25016.5 24551 24755 26060 26860.5 25086 53190 23055 26419.5 21520.5 24442.5 41821.5 44254 43082.5 43643.5 39903.5 44066 42113 44721.5 41357.5 39130 Arachidonic acid 1542100.5 1937664.5 1519612 1784207.5 1470088 1464850.5 1568431.5 1764972.5 1880323.5 2095786 1809216.5 1703103 1622306 1951117 1405183 2000279 1595640 1807843 1731610.5 1943113.5 1785947.5 2486851 2492487.5 1506324.5 1940205.5 1519188.5 2183375 1591313 2089408 1682263.5 1917639 2501017.5 1492982 1566316.5 1589898.5 1417549 2085143 1407954 1768687.5 1717147.5 1404343 1556052 1918386 1664018 1764554 2102738.5 2116532 1674578.5 2150832 2234788.5 1531626.5 1995634 1966470.5 1664700 1440262 1672553 1750855.5 2033247.5 2063561 2062788 2014083 1489681 1485524 4818331 5447842 4594787 4623757 4392834 4953441.5 3969568 4977465.5 4773806.5 4213616.5 2''-deoxycytidine 3''-monophosphate 39800.5 41655 39926 42500 41956 42655 42040.5 43238.5 38864 51034 36393.5 38980 40558.5 43016.5 35186.5 38965 44834.5 45058.5 42082.5 33833.5 71755 41489.5 42865 37769.5 40194.5 38242.5 39312.5 42821.5 36198.5 34804 43465.5 44464 37635.5 37401 42500.5 37926 35357 40276.5 37710.5 41100 34883.5 39097 40950.5 43387.5 42238.5 40772 42346 36012.5 38938.5 41208 40902 37236 36009 37925.5 35572 38322.5 38778 40010.5 38389.5 36792.5 40718 40438.5 43064.5 35700 38967.5 36150 37858 38818 39034 35681 37237.5 37345 36898.5 Ascorbigen 21689.5 19545 22096 22892.5 20483.5 23250.5 20445 20624.5 24261.5 20452 18563.5 21252 22389 22152.5 22866 24038.5 19574 20801 21940.5 22363 21986.5 23388.5 22487 22006.5 22190.5 21623.5 22358 22786.5 26226.5 23057.5 22170.5 22461 21757 21771.5 19976.5 20398 22692 18677 20203.5 21553.5 21151 20944 22158.5 20603 21036.5 20590 22138 22001 23631.5 23032.5 21930 28046.5 23981 21767.5 22309.5 25556.5 24478 25538 22481.5 25427.5 23753.5 23886 22828.5 27243 28647.5 30853 27581 31643.5 26265.5 27360 26624 28674 28058 Entacapone 17362 17434.5 18688.5 18530.5 18094 17756 17384 17390.5 19175.5 17945.5 17074 17793.5 18331.5 18072 19911.5 17791.5 17183 17704.5 18430 19189.5 18177.5 18693.5 18101 18966 18092 18144.5 18505 17917 19249 18677 18298 18610.5 17285 16803.5 16403 16871 17380.5 16733 16496 17453 16812 16934.5 18305.5 17307.5 17908 17610.5 17737 17874 18254 17937 18489.5 19986.5 18091 17901 19018.5 17877 18052.5 18820.5 17529 18022.5 18316.5 17258 17091.5 23192.5 22607.5 24310.5 22446.5 23899 24339.5 23909.5 24452.5 23368 23735.5 N4-Acetylcytidine 17362 17434.5 18688.5 18530.5 18094 17756 17384 17390.5 19175.5 17945.5 17074 17793.5 18331.5 18072 19911.5 17791.5 17183 17704.5 18430 19189.5 18177.5 18693.5 18101 18966 18092 18144.5 18505 17917 19249 18677 18298 18610.5 17285 16803.5 16403 16871 17380.5 16733 16496 17453 16812 16934.5 18305.5 17307.5 17908 17610.5 17737 17874 18254 17937 18489.5 19986.5 18091 17901 19018.5 17877 18052.5 18820.5 17529 18022.5 18316.5 17258 17091.5 23192.5 22607.5 24310.5 22446.5 23899 24339.5 23909.5 24452.5 23368 23735.5 Zanthodioline 20058.5 22081 20350 20125.5 19366.5 19684.5 20487.5 23500 21040 20073.5 18677 22086.5 20945.5 20539.5 23647.5 20391 19211.5 21250 19998.5 21806.5 20542.5 23623.5 22912.5 22616 22965 20484 22437 20548 22237.5 22292 21483.5 22164 19868 21437.5 18428 20360 19445.5 18895 19093 19553 18420.5 20095 19775 24256 18679 19661 20699 21770 22434.5 19974 19786.5 21613 21021 37669.5 21260.5 22458.5 21728.5 23648 19768.5 22232 21197.5 20430.5 19870 23681 23633 25427.5 23287.5 23145.5 24886.5 24890 26098 25302 25494.5 Zaleplon 20058.5 22081 20350 20125.5 19366.5 19684.5 20487.5 23500 21040 20073.5 18677 22086.5 20945.5 20539.5 23647.5 20391 19211.5 21250 19998.5 21806.5 20542.5 23623.5 22912.5 22616 22965 20484 22437 20548 22237.5 22292 21483.5 22164 19868 21437.5 18428 20360 19445.5 18895 19093 19553 18420.5 20095 19775 24256 18679 19661 20699 21770 22434.5 19974 19786.5 21613 21021 37669.5 21260.5 22458.5 21728.5 23648 19768.5 22232 21197.5 20430.5 19870 23681 23633 25427.5 23287.5 23145.5 24886.5 24890 26098 25302 25494.5 Uridine 2'',3''-cyclic phosphate 78808 81152 92752.5 76761.5 109389.5 93472 79313 94996 80590.5 88087.5 69488.5 69581 74674 71536 81083 91440.5 87228.5 82792 88769 73312.5 74381.5 73235.5 70770 117507.5 82341.5 91811 78848 111752.5 88245 82491 95057.5 78137.5 77104.5 73101.5 76589.5 69021.5 72137 82214.5 70524 67511.5 69290 67549 75617.5 77824 79454.5 71338.5 96395.5 72436.5 82937.5 76264 82887 74857 70653.5 76321.5 90576 72083 68449 84287 71496.5 78717.5 83479.5 75518 79855 61510 63609.5 61076.5 60618 67785.5 58956.5 61449 59107.5 63684 68467.5 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate 35092 38763.5 45965.5 35828 37538 34667 39109 30458 31762.5 30758.5 41857 30524 40736 30292.5 43478 32587 34522 32476.5 32591.5 30638.5 34194 31459 55687.5 70541.5 38680 36493.5 31698 39197 33211.5 34942 32773 38935.5 28452 32680.5 41914.5 30975 29479 34298.5 35049 30149 30059 43152 27256.5 29684 31235 28119 28859 37308 33965.5 43607.5 30973 30155.5 31261 29918.5 50176 35937 42528.5 40228 33839 35243 32330.5 130673 36177 37687.5 34761 40182 33714.5 37580.5 33386.5 39581 33363.5 38886 35142.5 Starch acetate 35254 34004 37257 36982 36355 37369.5 35710 35812.5 37968.5 52607.5 33861 34893.5 39026.5 38393.5 37413 35050.5 36625.5 35859 37285.5 38352.5 36135 38363.5 35359.5 46518.5 34838.5 35814 35520 42664 36624 36751.5 35897.5 36997 34668 36095 35149 34063 37727.5 34380 35986.5 35036.5 34221 34360.5 35481 38475.5 34154.5 35417.5 36695.5 36752.5 36200.5 35447.5 34483 37613 38752 37777 35738.5 37305 35576 42726 36497 36886 38524.5 38888.5 36980 43464 43562.5 48271.5 41368 44621.5 43215 46938.5 43105.5 43148.5 45623.5 1-(beta-D-Glucopyranosyloxy)-3-octanone 35587 35488.5 37552 34843 35505.5 36280.5 35619.5 37535.5 36540.5 36357.5 35610 35501.5 37397.5 33669.5 37406 36183.5 34208.5 38174.5 35230.5 39678.5 36105 42420.5 37758 36777.5 38560.5 36967 36908 34722.5 36275.5 37764.5 35760 39312.5 37210 35879 38518.5 37311.5 38666.5 38476 37304 36651 36613 36010 37435.5 33899.5 34972 34377.5 35036.5 35562.5 35278.5 35379 37292.5 34712.5 36626.5 36418.5 38298.5 39337.5 38077.5 37202.5 36025 36126.5 35724 36639 36180 61848 58825.5 56801.5 64453 55465.5 57396 59683 62390 63233.5 55916.5 5-Androstene-3b,16b,17a-triol 26834.5 22577.5 22666 28793 29198 21365.5 46901 24716 24594 25382.5 28033.5 22714.5 22162.5 23935.5 26585.5 24606.5 23894.5 21935.5 21964 25182.5 23196 23410 25986 20608.5 26008 21363 21680.5 18722 21994 23736.5 21917 26949.5 24731 23009.5 24547 22214.5 26718 26431.5 24446.5 26469.5 28929 25308.5 23836.5 23646.5 32326.5 20819 26712 36604.5 23473.5 47195.5 23182 22817.5 23410 22238.5 60394 26085 29634 21460.5 25184 23229.5 20775 20448 23847 26158.5 28229.5 25231 26133.5 36843 27585.5 23870.5 28231.5 26424.5 27474.5 8,11,14-Eicosatrienoic acid 371493.5 533294 421783.5 476611.5 352321.5 384795.5 377000.5 514725 348407.5 516068.5 481159.5 535789 425913 610967 408158 440449.5 472185.5 481953.5 395492.5 555984 406950 562431 623763.5 410074 376456.5 341012.5 439403.5 381369.5 415439 399510 417355.5 733210 348051 434914 378930 337344.5 521453 350094 451996.5 352982.5 362356 356109 573540 452517.5 458738 571973.5 611237 386274.5 522871 582741 387446 452110.5 507891.5 397403.5 352475 353011 456930 546548 538250 597338 435970.5 381093 375533 943645.5 1063037 796591.5 821072.5 776184 920226 717399.5 808886.5 773685.5 841456 dCMP 38294 39169 34710.5 35226.5 31764 38892.5 36712.5 38365 38135.5 50973.5 33771.5 40141.5 33883.5 39488 36229 41556 43024.5 37220.5 37464.5 37816 38940 34627 33247 43515.5 38048.5 31744 36342.5 38488.5 37958 40827 34726 34605.5 32824 31813.5 36423.5 33674.5 36512.5 35071.5 35640 37642 34178 39785.5 36352 37623.5 38050 36015.5 34259 35865 35231 38466 35988.5 38859.5 33272 34409.5 36504.5 39470.5 36226.5 36233 36387.5 36580 38969.5 41731.5 36387 32393.5 35406 33084.5 32168.5 32942 34821.5 32866.5 33266 34604.5 33075.5 Glutathione 44938 44321.5 41427 42097.5 45087.5 45975.5 40305 41801 47843.5 56924.5 42295.5 45781 47300 48336.5 47941.5 43918.5 47780 43337.5 46678.5 43326 50948 44351 42424 40462 44430 46471.5 44366.5 43256.5 43802.5 43919.5 44219.5 43882 44514 41956 43927.5 42951.5 44323 42340.5 42579 50490.5 45519 42440 47313.5 42163 44263 42557.5 41822.5 43525.5 43522.5 46960.5 45618.5 43843.5 44457 46086.5 41160 43761.5 45527 43328 44528.5 42120 42947 46213 45445 47333.5 47669.5 56038 46152.5 50784 48511 49166 46401.5 50786.5 49321 Hallacridone 44938 44321.5 41427 42097.5 45087.5 45975.5 40305 41801 47843.5 56924.5 42295.5 45781 47300 48336.5 47941.5 43918.5 47780 43337.5 46678.5 43326 50948 44351 42424 40462 44430 46471.5 44366.5 43256.5 43802.5 43919.5 44219.5 43882 44514 41956 43927.5 42951.5 44323 42340.5 42579 50490.5 45519 42440 47313.5 42163 44263 42557.5 41822.5 43525.5 43522.5 46960.5 45618.5 43843.5 44457 46086.5 41160 43761.5 45527 43328 44528.5 42120 42947 46213 45445 47333.5 47669.5 56038 46152.5 50784 48511 49166 46401.5 50786.5 49321 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 63350.5 62526.5 62999 60715.5 70634 62907 63080.5 61283 63536 61180.5 60489 63171.5 58220.5 57489 60116.5 61175 62216.5 63915.5 59166 60655.5 62700.5 60767 60957.5 60493.5 61860 63789.5 64363.5 63498 63513 62699.5 66313 61303.5 74967 74774.5 76162 68572 69886 70574.5 67522.5 79129 65289.5 67735.5 59711 65857.5 68767.5 60570.5 57691 61505.5 61200.5 59935 67501.5 61694.5 60204.5 57378 59775.5 62615.5 69381.5 63903 60106 59890 58098 63910 61742 134512 131281 135457 114832.5 111756.5 128539.5 127670 127022 107558 123413.5 (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 24326 20454.5 20226 19423.5 20848.5 20238 21324.5 20721.5 21168.5 20147 20243 20919.5 19088.5 21772 20123.5 22056 20970.5 21202 20290.5 22134 20746.5 20319 20113 21289 21127.5 21043.5 20666 19192.5 21484.5 21646.5 20963 20776.5 23778 27271.5 22787.5 21785 24562.5 22602 22647.5 24518.5 21767 23084 20107.5 20494.5 20966 20311.5 19160 23411.5 20616.5 21577 22405.5 21545 20086 21699.5 20779 21567 23469 21174.5 19884.5 20455.5 19068 20059.5 19746 30748.5 30015.5 31493 29130.5 28349.5 31173.5 30063.5 30357.5 30867 28548.5 Methylgingerol 83684.5 68472.5 89603.5 87771.5 75058 79121 85983.5 72430.5 88411.5 62587.5 78470.5 69076.5 117092 85411 132075 68099 69274.5 75053.5 73632.5 74365.5 150999 82872.5 77535.5 74980.5 90448 89612.5 87518 100750.5 97157 82517.5 89284 81683.5 103091.5 97223.5 92298 120834 72967.5 98021.5 84249.5 101462.5 111470 107695 94543.5 66750 81002 77733 65305 96583.5 68905.5 72505.5 109542 104267.5 96999.5 63890.5 77428 83052 107128 64451.5 75714 75952 78878 112898.5 90409 67775.5 68548.5 74687.5 66087 68915.5 67788 65056.5 71681.5 71354 69405 Oxybuprocaine 35552.5 29755 32862 34761 31936 31585.5 32488 30998.5 33013 29772 31548 29070.5 36863.5 32529.5 38612 29785.5 29735.5 33600 32619 31309.5 45221 34003.5 33455.5 28587.5 37023.5 34277 30412 36188 34299.5 32380 30979 32376.5 38750 35242 34219 42789.5 31587.5 32170 33935.5 37006.5 37226 36284 36283.5 29346.5 32205 31444 29185 38299 31777 31634 36808.5 40423.5 37016.5 25576 31795.5 34287.5 40477 29177.5 30685 33167.5 32421 37566.5 32400 51015.5 46579.5 57314 47410 41291 40898 54598 45964.5 43720 55242.5 Eicosadienoic acid 199721.5 300436 253464.5 313246.5 196695 205513.5 225028.5 320223.5 195842.5 313623 305399 326653 257235 358390.5 254768.5 322412 286010.5 281738 223798 388211 256523 418697.5 441969.5 219840.5 220022 204969.5 286575 199409.5 225080 243987 267690 473954.5 189341.5 255806.5 240259.5 194017 310649.5 196444 270510.5 188341.5 225695.5 203380 377629 334338 274381.5 337071.5 449580 220907.5 327304 376592.5 221414.5 305292.5 355485.5 235460.5 206077 208972 303601 295286.5 386129.5 503114.5 306601 238139 217386 426347 516710.5 327980.5 370693 374292 430968.5 322117 365992 332509 421116 N-Acetylneuraminic acid 71572 68449 69019 62828 71022 76065 68562 66711.5 71393 77991 62353 68866 67974.5 63548.5 86068.5 65105.5 73813.5 72527 77351 66873 70911.5 70945.5 65596 81127 64889.5 71179.5 70767 89414 70086 69072.5 78349.5 65127 66323 64538.5 65594 69818.5 74161 67873.5 66167.5 71441.5 64295.5 60785 71517.5 69645 59409 65040 64995 64656 68967.5 60709.5 69112.5 63969.5 65589.5 67003.5 66510.5 69354.5 61540 77186.5 69661.5 64757.5 67823 65385 69591 69736.5 68775 73109.5 63990.5 72919.5 68235 67034 64333 68430.5 72892 Lysyl-Tyrosine 40393.5 40802.5 41073.5 39958.5 41408 41797 40855.5 42726.5 41107.5 41092.5 40025.5 40465.5 43215 40120.5 40926 39541 40726 40436 40041.5 41089 40442 41104 40217.5 41283 39920 40111 41319 41426.5 41397 40795 40313.5 39979.5 40715.5 42627 43367 41289 41789.5 41897.5 42495 43886.5 40083.5 40154 39745.5 41000.5 40681 40566.5 39051 40391 41236 39617.5 43476.5 40679.5 40203.5 39734.5 40580 41515 42837.5 40491 41187.5 39726 41707.5 40855.5 40297 51093 51319 51607.5 49327 48029.5 49787 50048 50541 47170.5 49514 De-O-methylsterigmatocystin 49843.5 53017.5 52140 49190.5 53888 55422.5 51884.5 53995.5 54285.5 51501.5 49232.5 51330 50320 52567 48699 55770 52840.5 54148.5 52972 49296.5 55141 49769 51090 49526.5 53226.5 51859.5 53547 50861.5 52871.5 52831.5 54035 50149.5 53249.5 50370.5 52873.5 51214 49491 52473.5 51840 53016 51442 53950.5 45464.5 49333 52014.5 50853.5 47256.5 52489.5 51025 51753.5 52641 53843 48986 51061 52373.5 52463.5 49726 48365.5 49451 52968.5 51487.5 54843 56977.5 47265.5 45882 46295.5 47564.5 47042.5 46824.5 47081.5 48517.5 49607 47598 6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 26191.5 24482.5 25779.5 25711.5 24764.5 28219.5 26472 27205.5 25964.5 25213 22796 25983 28933.5 24356 29199.5 25849.5 26562.5 25990 25790.5 24280.5 26156 26954.5 24150.5 32726 25234.5 23892 27415.5 26821 25454.5 26400 27099 24536.5 24793.5 25623 22620.5 25817 22635.5 24612 23653 25490.5 23542 24604.5 25193 25481 23654.5 23777 22659 24901.5 25964 24085 25542.5 25354.5 25216.5 29850 33146.5 27791 27431.5 28881.5 25565.5 25950 27198 25621 26113 31595 33432 34112 33501 32740.5 33966.5 33818 33336.5 33841 32744.5 Artocarbene 71549 68790.5 59558.5 61438 69023 59220.5 57572 61517 65312 65152 51993 60261.5 50017.5 58068.5 288764 63767.5 69340 63552.5 72256.5 54880 67824 57651 61886 60465 66070.5 83721.5 65504 104893 63567.5 60462 80910 49227.5 67987 59215.5 55615.5 57871.5 53502 64265 56188.5 58644 61806 54144 48137 56972 57451 58863 65902.5 56986.5 62243.5 67056 56767 73975 64633 51003 69666 55305.5 52080 69206.5 58843.5 55154.5 67062.5 57329 63049.5 64070 64128 56747 62568 59653.5 52629 61990 59677 60591.5 61276 Sinapine 32333 34299.5 40869.5 34308.5 32184 35322.5 36198 40079.5 40267 34028.5 36708 34551 36620 36567.5 40647.5 33918.5 37521 37085.5 38729.5 41025.5 35018.5 37969.5 36078 32636 33439.5 39076 34181.5 36432.5 32077.5 35275 32766 40614 36435.5 40197 32991 38234 37260.5 31785.5 33179 38776.5 32806 35924 43292 39420.5 37995.5 42621 35819 39029 36120.5 39160.5 41444 40617 36141.5 41540.5 32852 40119 36042.5 43243.5 41490.5 36256 36609.5 38250 43921.5 46063.5 43379 43359.5 48733.5 45146.5 44428.5 52441.5 42980.5 51098.5 41865.5 12(13)Ep-9-KODE 272677 190473.5 348647 317524 227453.5 261515.5 235791 228258.5 232213.5 179454.5 210690.5 191091.5 310535.5 267342 278967.5 220694 173517 206613 204095 247988.5 240785 242002.5 261746.5 205109 292510.5 379162.5 242815 277797 234293.5 273017 223059.5 221381 222264 270830 283453 313614 217850.5 262487 209206 365499.5 329236 398985 336279 193966.5 219177.5 169604 231423.5 238214.5 237548 213677.5 544900 571465 270013.5 182231.5 198631 251603 312397 184345 213432 222166.5 186211.5 215283 244693.5 160826.5 166643 158862 161324.5 160710.5 166457 157093 155639 150555 162749.5 C20:1 454410 575599.5 617939.5 536237.5 421919 452799 485456 769596.5 422147 715200 820405.5 700902 587537 660097.5 545766.5 545933 562931.5 619263.5 488401 853948.5 538085 869670 826679 488981 445981.5 464338.5 580673 421600.5 464682 546326 677086 1073088 405957.5 576709.5 541414.5 414996 696915 417708.5 545072 418019.5 468858.5 477165.5 929426.5 672678.5 550094.5 686114.5 821270.5 444725 661106.5 692599 515204.5 563789 805004.5 505611.5 418563 420797 667457 658954 874518.5 952763.5 760908 484948.5 478687 904753.5 927044 761150 816911 832615 1125479.5 682569 844445.5 703363.5 1034161.5 Taxiphyllin 16956.5 17978 17837.5 18114.5 18003.5 17956 17754.5 22360.5 17509 18051 16580.5 18654.5 17276.5 17818 21739.5 18255.5 17590 22823 25865 18614.5 19188 18129.5 17868 19141.5 17359 18288.5 18013.5 22654 18429 18064 18947.5 18865 16305.5 17848.5 17085 17437 17519.5 16453 17322 17396.5 17248 16565.5 17428 17784 17298.5 79493 16180 16893.5 20751.5 16825 19146 16519.5 18379.5 18382.5 17803.5 18963 18383.5 18525 17701.5 22352.5 31441 17951 17135.5 20624.5 19071.5 20117 21128 21678 20993 19184.5 19111.5 20570.5 21031 1,7-Dimethylguanosine 32323 30180 36403.5 32558 36790 32445 32217 33980.5 34930 30069.5 29418 30228 34670 30599.5 66333.5 30183.5 32087.5 31647.5 36812 29121.5 31172 29558.5 30047.5 36125.5 30930 33812.5 32770 46589 32661 31365 36675 27471 29507 28181.5 30002.5 30641 28432.5 26958 29341 30421.5 29052 29367 31332.5 32524 32624.5 44474 32681 31243.5 34864 29151 30453 32720.5 34652.5 29222.5 33342.5 29515.5 31073.5 34286 34434 30315.5 37471.5 29597 34087.5 42802.5 46237.5 44394.5 42344.5 48100.5 40423 39954 35572 42182.5 46075 Arginyl-Aspartate 32323 30180 36403.5 32558 36790 32445 32217 33980.5 34930 30069.5 29418 30228 34670 30599.5 66333.5 30183.5 32087.5 31647.5 36812 29121.5 31172 29558.5 30047.5 36125.5 30930 33812.5 32770 46589 32661 31365 36675 27471 29507 28181.5 30002.5 30641 28432.5 26958 29341 30421.5 29052 29367 31332.5 32524 32624.5 44474 32681 31243.5 34864 29151 30453 32720.5 34652.5 29222.5 33342.5 29515.5 31073.5 34286 34434 30315.5 37471.5 29597 34087.5 42802.5 46237.5 44394.5 42344.5 48100.5 40423 39954 35572 42182.5 46075 Arginyl-Histidine 27269.5 28093.5 32145.5 26201 32020.5 31575.5 32207.5 32617 32368.5 28423 25582 25443.5 25291.5 29674 26782 31778.5 29482 28875 29407.5 26293 28414 26723 27144.5 29851.5 34886 30769.5 33999 41009.5 31259.5 30094.5 29808 34189 30580.5 27088 30064.5 27726 28193.5 31885 30084 29440.5 28130 28014 28165 28054.5 30434 30387.5 30048.5 26369 30900.5 28457.5 35151 31133 29230 31014.5 28621 26296.5 27554.5 28105.5 28385.5 29927.5 29942 32334.5 30279 26934.5 25881.5 24936 28599 27536 26714.5 26290.5 26056 27574.5 26958 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine 20749.5 20760.5 21274.5 26582 21142.5 21275.5 21254.5 26149.5 20151.5 18899 19571.5 27967.5 20984 20136 20187 21079 20041.5 19991.5 20432.5 20907.5 20927 21257.5 20540.5 23553.5 20408 20876.5 19589 21606.5 21089.5 21424.5 20697.5 20157.5 18813.5 21467 19743 20539.5 19426.5 19821 20246.5 19842.5 19005 21186 19512.5 23710.5 18984.5 19883.5 19903.5 20434 19903 20485 20377 20737 20345 50726 23047.5 20801 20207.5 21442 19615 21727.5 147259 20683.5 21581.5 19207.5 19084 19179.5 19211.5 19938 19040.5 18425 18827.5 19059.5 19626 Phenylalanylphenylalanine 662678.5 404267.5 483656.5 313787 431576 266320.5 544452.5 300551 381033 483493 518193 584043 747716 559320 391109 472255 503414 489503 456150.5 287947.5 509118.5 1104084 531034.5 373970.5 432880.5 480140.5 461571.5 854399 506941.5 429088 292165 393138.5 441728.5 468027.5 406011.5 352444.5 476142 554109 418194.5 620824.5 323292.5 412232 222673.5 530280.5 341722 434320.5 289043 517833 362907.5 333635.5 397542.5 398118 486158.5 286290 359671 358315 242604.5 312242 449647.5 398931.5 389087.5 364729.5 351535.5 212909 211703 213791.5 215295.5 212375.5 212628 213356 211723.5 215964 211891.5 N-Undecylbenzenesulfonic acid 550128.5 592975 708311.5 567558 552278.5 567607 634005.5 632717.5 692247.5 603655.5 532087 569504.5 587528.5 538793.5 519467.5 606083.5 660755 600655.5 593656.5 561541.5 593822.5 581578 556224.5 462432.5 548853 545953.5 593187 575930.5 563299 513076.5 550463.5 595334.5 587572.5 547838.5 549874.5 560017 573272.5 584510.5 559014.5 577857 532189 588975 812156 645857 605076 703883.5 564950.5 650189.5 570533 611134 686352.5 642607 561381.5 729246.5 542850.5 658244.5 557595.5 701865 657399 650176.5 617076.5 644731 745578.5 570801.5 494642.5 484579 546960.5 513827.5 518605.5 531956.5 484957.5 581499 525093 13-L-Hydroperoxylinoleic acid 1071193.5 816939 1456474 853332 908152 1045117 975100.5 1035565 981017.5 776676.5 762265 777886 1142337 1130069 1317914 965281.5 632457 888074 825076 1010593 778984 1002163.5 906001.5 907262 868820.5 1272550 911975 818637 735372 1116821 857070 992790 1297860 1449974.5 1110785.5 1043474 1086087.5 1087344.5 709900.5 1047343.5 1434247.5 1341147.5 3391992.5 888439 862774.5 663941.5 1229146 886563.5 1303121.5 809280 1778068 992019.5 1279987.5 726189 793435 915381.5 1361662.5 731031.5 1100586.5 1145086.5 881415.5 866032.5 811858 1089223 1013118 1142921 1406808 1288860 1136428.5 932063 919426 903855 1139580.5 3D,7D,11D-Phytanic acid 373732.5 297172.5 417174.5 337845 277917 295892 294806.5 328709 350099 355328 369145 315860 384986 334568 306824.5 332432 322468.5 379443 337437.5 356705.5 307110.5 403129 361963.5 353690.5 322108.5 359054.5 280669 299029.5 333267 398622.5 340295.5 428544.5 331866.5 383376.5 302351.5 305942 336890.5 309617.5 349662.5 342918 298971.5 348829.5 408043 294398 397138 298468 303155 301607.5 409013 345488 301352.5 307268 491042.5 320605 273808 268695.5 333474.5 363127.5 317756.5 342986.5 335395.5 331160 355719.5 329581 328643.5 317340.5 333074.5 279554 331635.5 311656 330532.5 312685 324221.5 (-)-3,4,9-Trimethoxypterocarpan 79766 69918 69117.5 80984.5 72061.5 82851 63501.5 72551 78396.5 72660 71091 70984.5 75203.5 71836.5 87992.5 70575.5 85028.5 78815 81399.5 84065.5 84168.5 69768.5 80069 80059.5 71042.5 70929.5 69392.5 65797 77321 81230 91439 74112.5 78543 67468 74778 72559.5 75692.5 84217 84438.5 77149.5 79585.5 71429.5 71669.5 76366.5 64283.5 82901.5 85657 86876.5 69457.5 75868 79745 74744 76585.5 74250 80472 72508 73604 80801 75463 73592.5 71440 72724 76818.5 61960.5 67551.5 62765 61877 65030.5 61353 64951.5 63581 70869 62948 Cyclocalopin F 79766 69918 69117.5 80984.5 72061.5 82851 63501.5 72551 78396.5 72660 71091 70984.5 75203.5 71836.5 87992.5 70575.5 85028.5 78815 81399.5 84065.5 84168.5 69768.5 80069 80059.5 71042.5 70929.5 69392.5 65797 77321 81230 91439 74112.5 78543 67468 74778 72559.5 75692.5 84217 84438.5 77149.5 79585.5 71429.5 71669.5 76366.5 64283.5 82901.5 85657 86876.5 69457.5 75868 79745 74744 76585.5 74250 80472 72508 73604 80801 75463 73592.5 71440 72724 76818.5 61960.5 67551.5 62765 61877 65030.5 61353 64951.5 63581 70869 62948 Menadiol dibutyrate 55826.5 46429.5 47417.5 39594 47254 40439.5 53723.5 44403 44567 48732 49194 52921 60191.5 57555 320214.5 48037 50089.5 48398.5 47504.5 43989.5 50480.5 77090.5 51727 42290.5 45615.5 50668 51370.5 65205.5 50570.5 49250.5 41786 44621.5 48420 48429 47586.5 45169 51835 52335 46743.5 57594.5 43369.5 46385 38069 50873 43206 48826.5 41085 52459.5 43259.5 42346 49428.5 46017.5 49469 40899 41382 42892 37553.5 41974.5 45715 45788 43576.5 44100 45164.5 36254.5 35917 38281.5 36379.5 36104.5 38676 35227.5 36357.5 36394.5 35313.5 (-)-trans-Carveol glucoside 74160 94368 88221 89450 73259 78269 83025.5 127732.5 82762.5 100222.5 100945.5 95431.5 98898.5 105010.5 110996.5 85015 98844.5 109019 77990 96620 83765 105128.5 109058 78850 74330.5 74202 82193.5 77331 76211.5 80112 87019 128515 81059.5 117346.5 77721 76214 115327.5 78273.5 79432.5 78220.5 74256.5 80928.5 154608.5 134946 83748.5 98442.5 120342 82144 87290.5 87810 92258.5 85447 104304.5 92176.5 73355.5 82926 87214 96983 110814.5 121908.5 91863 83374.5 91670 89992.5 91148 78825.5 83389.5 86068 96142.5 84935 84602 86622 97658 Rhazidigenine Nb-oxide 656841.5 811369.5 713977.5 885462 537315.5 594136 627131.5 824701 543798 939281 863756 910368.5 795594 1013802.5 679479.5 782444 798908.5 891318 606831 1264029 693085 875950 1148965 731769 534574 533588 673889.5 533401.5 589907.5 734639.5 741831 1451629.5 546667 982822.5 635122 505433 913998 541408 752514 517219.5 570398 538487.5 1373527.5 966706 786903 1189311 1210507 610161 1035742.5 918519 628490.5 717663 1118899.5 655914 527190.5 541119.5 905433.5 887268.5 931375.5 917048.5 944646 632400.5 715958 809326 903162.5 701637 766089 736496.5 897353.5 719498.5 780741.5 749463.5 868178.5 Octadecanedioic acid 516810 414927 473331.5 456669 415300.5 412343 415066.5 422488.5 447409 425009 433438.5 426055.5 489595 457364 478783.5 401055 426909.5 461669.5 399621.5 525880.5 397927 432497 475939 371198 464825 450232 375887 389605 481462.5 479885.5 415334.5 505298.5 513304 545040 459883 461975 493800 492929.5 426004.5 464873.5 564851 551416 1070210.5 464705 458555 400099 465091 402566 537119 457797 432920.5 459146.5 653561 382069.5 388316 435487 484525.5 430315 682999.5 421383.5 451003.5 410348.5 529691.5 757387 831244.5 710117.5 543093.5 568367 691826.5 696908.5 611616 424890 619235.5 Val-Val-Val 168287 176264 173617.5 182297.5 162682.5 166215 170574.5 179056 161877.5 182608.5 184931 186785.5 179807 193556 170765.5 176003 175824.5 178782 165042 204850.5 170184 186363 193213.5 175095.5 164035.5 163419 172196.5 163061.5 165839 174603 171669.5 217726 162468.5 189250.5 168984.5 163132 184282 162571 176838.5 163093.5 166648 164270 211492.5 191428.5 179499 205211 195130.5 166900 195242 182891 169244 172718 197673.5 169387 162803.5 165570 186436.5 181594.5 189505.5 185509 187158 169297 173344 185509 184018.5 179447 182650 182200 192508.5 180076.5 184734.5 176549 190739 2-Undecyl-4(1H)-quinolinone N-oxide 168287 176264 173617.5 182297.5 162682.5 166215 170574.5 179056 161877.5 182608.5 184931 186785.5 179807 193556 170765.5 176003 175824.5 178782 165042 204850.5 170184 186363 193213.5 175095.5 164035.5 163419 172196.5 163061.5 165839 174603 171669.5 217726 162468.5 189250.5 168984.5 163132 184282 162571 176838.5 163093.5 166648 164270 211492.5 191428.5 179499 205211 195130.5 166900 195242 182891 169244 172718 197673.5 169387 162803.5 165570 186436.5 181594.5 189505.5 185509 187158 169297 173344 185509 184018.5 179447 182650 182200 192508.5 180076.5 184734.5 176549 190739 Isorhamnetin 22391.5 22463 24216.5 24006 24746.5 22328 24477.5 19824.5 22392 20246 20239 21352.5 23624 21975 27445.5 26235 22959.5 21508 24088.5 24641 23538.5 24544 24871.5 25694.5 22343 24059.5 22613 26400 23477 26698 24435 23018 22224 22117.5 21938 24485 21413.5 23504 23158.5 21869 21437.5 23850 21798 21328.5 20081 21142.5 24579.5 22043 21998.5 23685 24420.5 25203.5 25801.5 21553.5 29534.5 24770 23606 24679.5 20419.5 24753.5 23687 23620 25441.5 23874 23287.5 24764.5 22867 23981.5 24511 23456 22006.5 25735.5 23298.5 Caffeoylmalic acid 22391.5 22463 24216.5 24006 24746.5 22328 24477.5 19824.5 22392 20246 20239 21352.5 23624 21975 27445.5 26235 22959.5 21508 24088.5 24641 23538.5 24544 24871.5 25694.5 22343 24059.5 22613 26400 23477 26698 24435 23018 22224 22117.5 21938 24485 21413.5 23504 23158.5 21869 21437.5 23850 21798 21328.5 20081 21142.5 24579.5 22043 21998.5 23685 24420.5 25203.5 25801.5 21553.5 29534.5 24770 23606 24679.5 20419.5 24753.5 23687 23620 25441.5 23874 23287.5 24764.5 22867 23981.5 24511 23456 22006.5 25735.5 23298.5 (R)-4''-phosphonatopantothenate(3-) 22391.5 22463 24216.5 24006 24746.5 22328 24477.5 19824.5 22392 20246 20239 21352.5 23624 21975 27445.5 26235 22959.5 21508 24088.5 24641 23538.5 24544 24871.5 25694.5 22343 24059.5 22613 26400 23477 26698 24435 23018 22224 22117.5 21938 24485 21413.5 23504 23158.5 21869 21437.5 23850 21798 21328.5 20081 21142.5 24579.5 22043 21998.5 23685 24420.5 25203.5 25801.5 21553.5 29534.5 24770 23606 24679.5 20419.5 24753.5 23687 23620 25441.5 23874 23287.5 24764.5 22867 23981.5 24511 23456 22006.5 25735.5 23298.5 Verimol B 93606.5 126390 87946 90447 108651.5 151766 141150.5 127276 155541 135257.5 86811 92962 97281.5 102582 166696.5 88906 94064.5 88484 88619.5 101047.5 97922 93661.5 96102.5 117780 94372.5 94271 98037 171455 93227.5 105334.5 91548.5 95579.5 105592 91127.5 103934.5 89342.5 94151 92077 98039 97983.5 87714.5 90094.5 117103 99713.5 86908.5 89691.5 91738.5 91567.5 92269 199554 96050.5 92826 109609 97735 94198 91982 93256 101996 95075.5 92619.5 106403.5 114874 105302 93492.5 92385 89498.5 91887 91931.5 90576 89346 88722 93518.5 91758.5 Deoxynivalenol 93606.5 126390 87946 90447 108651.5 151766 141150.5 127276 155541 135257.5 86811 92962 97281.5 102582 166696.5 88906 94064.5 88484 88619.5 101047.5 97922 93661.5 96102.5 117780 94372.5 94271 98037 171455 93227.5 105334.5 91548.5 95579.5 105592 91127.5 103934.5 89342.5 94151 92077 98039 97983.5 87714.5 90094.5 117103 99713.5 86908.5 89691.5 91738.5 91567.5 92269 199554 96050.5 92826 109609 97735 94198 91982 93256 101996 95075.5 92619.5 106403.5 114874 105302 93492.5 92385 89498.5 91887 91931.5 90576 89346 88722 93518.5 91758.5 MG(0:0/15:0/0:0) 337763.5 326967 340583 368214 342059.5 260218.5 338290 259709 292635 287711.5 583322.5 355698 271965 306822.5 254541.5 275204 317882.5 305787 297051.5 333101.5 287417.5 309041 331478.5 235080 426612 427920.5 304254 249606 322622 288614.5 343884 317756.5 456723.5 406500 460576 450799.5 414269 505723 494356 441242.5 578133 595356 280283 281230.5 442896.5 291272 284064.5 414659 273561 312446.5 299086 299551.5 294515.5 253477 304093 307562.5 323511 269170 322803 258321.5 266448.5 301968 273669 328865 352392.5 319641 283324 299590 309389 309837.5 314097 249147 302381 Norsanguinarine 12178 9994.5 9856 10718 9839.5 10545.5 10179 9978.5 10520.5 10055 10359 11076 11237.5 16507.5 24951.5 10468.5 10394.5 10422.5 11078.5 10893 10015 10864.5 10946 10740 9924.5 12266.5 9773 11236 10269.5 10514 10465 10338 10533 10606.5 9870 10296.5 10064 10663 9838.5 10457.5 9983.5 10136.5 11318 10410 10177.5 10634 11349.5 10053 9881.5 10033.5 10590 10294 9788.5 10353 11364 10574.5 10590.5 10428 10457.5 11202 15585 10362.5 10159 22703.5 21842 34347.5 19703.5 26690.5 19095 24414.5 20610 19607 23806 Isoleucyl-Tryptophan 25152 25589.5 26508.5 23709.5 24979 24769.5 26093.5 32378 26424.5 24143.5 26683.5 26110.5 26481 25592.5 32703 25554.5 25263.5 24789.5 25597.5 26007 25142.5 26963 26958.5 24261.5 25643 24799 26428 27138.5 26152.5 26083 26442 25569 26291.5 24844 24116.5 26096.5 26344 27134.5 24987 27055.5 26455 24888.5 23305.5 23575.5 25055 25753 23697.5 27347.5 26612 26522 28258.5 24951.5 25854.5 23514 26637.5 37410 31546 26576 25732 25561 25969 27043.5 25285.5 25644 22758 24532 23952.5 25809 25724 25503 25435 24670 24513.5 Nateglinide 106736.5 123062 113963.5 131583 95582.5 99134.5 105349.5 127080.5 95332.5 134831.5 128905.5 133771 121583 148760 111185.5 121296 119608 129663 100147 171706 110624.5 130974 160757.5 117516 95221.5 94329.5 109546.5 94190.5 101663 116666 118097.5 184842 97787 143211.5 107071 91301 133176 96274 118631.5 93417 100549 95491 180013.5 142403 120874.5 162792 168109 103474 145752.5 134100.5 108895.5 113977.5 159979.5 108902 95661 100618.5 143830 133108.5 140244 133060.5 138409 104840 114505 132491 143776.5 118986.5 129549.5 125783.5 143387 122928.5 128516 125835 138723 Asparaginyl-Tryptophan 36755 38569.5 37722 36678 36640 39115.5 38550.5 37266 38352.5 37540 36152.5 37837.5 38355 42867.5 38850.5 37883 37327.5 36581 36155.5 40467.5 36460.5 38682.5 40084 37615.5 38656 36810 36063 38455.5 41703 37920 36905 38405 38412 40647.5 37278.5 36441 37731.5 38041.5 37310.5 40879.5 38227 39854.5 39493 39379.5 37825.5 37401 35340.5 37427 37108 37098.5 42476 40122 35910.5 66504.5 40041 38336.5 39967.5 41420.5 40502 37085.5 36518 41246.5 38131 71900 77957.5 81661 77833 76939 76779 83254.5 83019.5 80337.5 71944 4''-N-desmethylolanzapine 36755 38569.5 37722 36678 36640 39115.5 38550.5 37266 38352.5 37540 36152.5 37837.5 38355 42867.5 38850.5 37883 37327.5 36581 36155.5 40467.5 36460.5 38682.5 40084 37615.5 38656 36810 36063 38455.5 41703 37920 36905 38405 38412 40647.5 37278.5 36441 37731.5 38041.5 37310.5 40879.5 38227 39854.5 39493 39379.5 37825.5 37401 35340.5 37427 37108 37098.5 42476 40122 35910.5 66504.5 40041 38336.5 39967.5 41420.5 40502 37085.5 36518 41246.5 38131 71900 77957.5 81661 77833 76939 76779 83254.5 83019.5 80337.5 71944 L-Citronellol glucoside 68773.5 71832.5 71732 74648.5 65812.5 66849 72030 77091 65132.5 72290.5 72076.5 75513.5 72860.5 78712.5 75086 71462.5 70402.5 73344.5 66275.5 81814 71812.5 76637.5 82237 69131 67402.5 65695 71212.5 66301 68595.5 72114.5 71224.5 87052.5 66914.5 76131 71883 66415 75662.5 68181 72222.5 67144.5 69890 69153 83723.5 76801 73230.5 79634.5 77976.5 70277 74235 74633.5 70423.5 72153 82133 67850.5 67006.5 66628.5 77714.5 73180 76694.5 81929 72718 67980.5 71320.5 108696.5 108724 109104.5 108149.5 104484.5 113586 107787 111414.5 101937 107458 Leukotriene A4 75386.5 78813.5 74376 91439 69957.5 70028 85433.5 83413 69737 84512 84963 83768.5 76255.5 88940.5 74262.5 85706.5 79133 80678.5 71752.5 88457.5 80618 98953.5 91256 70163 73978 71530 83926.5 80532.5 75203.5 75648.5 76288 94073.5 72089.5 77368.5 76672.5 73008.5 99237 71665 78745 75812.5 76817.5 72251.5 88101 80466 83015 85599.5 92073.5 71760.5 82292.5 91704.5 74378.5 88848 89298.5 72579.5 75407 69203 79117 79037 87580.5 93187 80691 73394.5 71543 227383 243696.5 178884.5 171607.5 199925.5 236730.5 187435 187819.5 193521 220819.5 {2-hydroxy-5-[(2E)-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid 32596 31833 29928.5 26530.5 48227.5 36482.5 53369.5 27239 27804.5 29679.5 31025.5 27853.5 29581 36792.5 25445.5 32767 34631 28403.5 35337.5 31174 37193 44955.5 36762 38195 31818.5 35832.5 47194.5 27887.5 31698.5 63876 29087.5 27085 28454.5 28661.5 28175 25849 39054 27803.5 29020 30719 31231.5 29227 31574.5 33094.5 27787 52434 30101.5 43630.5 29731 43077 27956 30256.5 31941 28543.5 36291.5 41307.5 28512 51930 55753.5 28771.5 43212 40235.5 53228.5 23181.5 26401.5 24515 24689 25022.5 22750.5 24696 23799 24249.5 25265 Valproic acid glucuronide 26022.5 25157.5 26079.5 25296 25315.5 25492 29718.5 25921.5 26000 25116.5 24636.5 25898.5 25667.5 25212 26193.5 25513.5 25182.5 25436.5 25467.5 24912.5 25166.5 26391 25071.5 25637.5 25279 25530 25382 27824.5 25294.5 25567.5 25410.5 25138 25309.5 25395.5 25415 25227.5 25436 27127.5 24522.5 26622 25147 25385 26948.5 25749 24942.5 24739 25110.5 26786 25444.5 25405.5 25390.5 25336.5 25098 223427.5 25820 24977 25347 26287 24934 24785 24659 25118.5 25157.5 29379.5 29310 29517 29005 28279 28538 29869.5 28419 30260.5 28683 QH2 41263.5 37893 37363 38203.5 36294.5 40913.5 44646.5 44949.5 37628 34640.5 32384.5 33824 63262 40587.5 45156 37589.5 33536 33970.5 37412.5 51253 45648.5 50688 40335 55187.5 43640 49287.5 37247.5 37449.5 33987 46667 45213.5 40032 41055 42105 34130.5 51324 35956.5 49975 39349.5 40509.5 47065 54596 35232 35818 32277.5 29228 31324 66946 35220 31569 43403 43581.5 60841 38410.5 61038 91505 58963 47630.5 43105 47501 42994 35825 42775.5 46286.5 44666 50923 45614.5 44393 45631 46622 45735.5 43188.5 44190.5 5,6-Epoxy-8,11,14-eicosatrienoic acid 664773 620562 576233 590328.5 554899 563148 576847 615067 610195.5 627200 610545 611939 605963 631497.5 569371.5 596786.5 587753 632569.5 610667.5 615859.5 694768.5 770563 653664 560010 732911.5 573194.5 650744.5 796839 741400 572778.5 638037.5 674834 564716 594645 574025 565328.5 751842.5 567207 585293 716188 557028.5 567956 636137 597217.5 590784 619724.5 630992 576288 606961 610439 576698 600945 625686.5 597899 585003.5 604789 589360 638951.5 674003.5 623228.5 690317.5 564287.5 564953 2557835.5 2948345.5 3125388.5 2468867.5 2569153 2822395 2506109 2539910 2382785 2623613 Arginyl-Phenylalanine 23962 25556 24316 24267 23940.5 25059 24625.5 25258.5 26069 24142 23847 26540 28313 25001 25826.5 24033.5 25145 26080.5 25611.5 24514.5 24141 26175.5 24229.5 26501 24694 25453.5 25025.5 27723 23818 25464 24530 24147 26041 25909 24864.5 25896 24638.5 25359 24731.5 25877 25753.5 24824 23996.5 25896 25302.5 26107 25129.5 26221.5 24981.5 26197.5 25823.5 25912.5 24142.5 25950 24911.5 25234.5 26152 24712.5 27879 23816.5 25253 25375.5 24966.5 26010.5 25852.5 26897 26505 25097 27517 26524 26634.5 26677.5 25993.5 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid 34234 22862.5 21498.5 28163.5 35642.5 31324 29557 20305 22328 21356.5 21810 22561.5 23190 26820.5 21811.5 24922.5 23415.5 22693 28354 24933 25871.5 28543.5 27346 37819 24681.5 29692.5 29137 24239.5 22760.5 37788 24748 21271.5 20708.5 24335 20272 20770 25542 20969 20885 19222.5 22495 20831 23312 24564.5 18764.5 34057.5 22065.5 27312.5 23793 28230 23243 25291 24940 25493 30885 29148.5 23242 37192 36020 26870 28938 34440.5 38629 24324 24169.5 26440.5 23708.5 27147 23127 23936.5 22167.5 23282.5 25090 Butyl (S)-3-hydroxybutyrate glucoside 49298 74190.5 62668.5 58454.5 56643 57036 46749.5 42974 61133.5 64687 70430.5 71936 59114 66305.5 34673.5 49631 53252.5 52239 44334.5 54829.5 34870.5 50745.5 53212 69162 54745.5 51344 51747 51865 78389 61445 62240 52910 56968.5 43032 49644.5 67862 40389 72282.5 55711 61816 64109 59433.5 34266 46403 71333 51331 48809 58108 51828.5 63780.5 52149 60131 58750.5 50434 56350.5 50977 50786 58507.5 66259 50830 47369.5 58050 54132 95387.5 109697 88622 99628.5 96069 101122.5 88171.5 93689 92142.5 96738 (S)-[8]-Gingerol 82727 87663.5 94368.5 94713.5 84633 86227 100949 94367.5 92373 89571 101022.5 111425 100833.5 89798 75986 90485.5 99747.5 86271 102539 102341.5 91497 98387.5 102866.5 84569 116919 117308 95684.5 101607 92377.5 87616 105991 151879 98472.5 94940.5 94101 107132 114673.5 104217.5 108959 106127 123345.5 114703.5 121293.5 130878.5 102330 112987 79875.5 113519.5 93881 91036 150948 119692.5 99138 92270.5 87551 121481 110398.5 92550 105474 105275.5 96341.5 82127.5 91326.5 147395 100625.5 152995.5 141049 115213 117925 105197 121709.5 115078.5 102991.5 CMP 61059.5 61122 61577 61302 59631 61225 56947.5 58022.5 58444.5 84672 57936 58236 62043 61735.5 61557 60837 62264 60106.5 60897.5 58915 61601.5 60063 58079.5 60332.5 61011.5 61151 59124 67257.5 59630.5 58301 62236 55980 59954 58093.5 57272 59026.5 57830.5 58292 58804 64638.5 57035 58544 56461.5 57800 58504 63382 61418 57949 57971 59087.5 60156.5 58017 59677.5 57307.5 63311.5 58778.5 57586.5 62660.5 59102 59768.5 59829 62524 61115 129578 122964 132994 103162.5 132134.5 80909 108888 119857.5 94065 92640 Gliclazide 19681 19308.5 19558.5 19144 27724.5 20111 19780.5 21266.5 21215.5 19650 19020 19966 20505.5 19504 1166470.5 19468.5 20381 20151.5 19473.5 21581.5 20253 20170.5 19303.5 19821.5 19077.5 19771.5 19520.5 21331.5 20221.5 20519.5 19540.5 20103.5 19381 20166 19427 19959 19615.5 19371 19430 19729.5 19543.5 19722 19195.5 20242 19101 19942 19771.5 20156.5 19454.5 19511.5 19096.5 19537 19308 19716.5 19361 19298 19683 20157.5 19374.5 19589 20102 19851.5 20488 19636 19268.5 19821.5 19291.5 19342 19158.5 19114 19333 19813 19031 Linoleoyl ethanolamide 10100.5 9445.5 9238 9866.5 9633.5 8459.5 9843 9120.5 8002.5 10095.5 10628 11807 9188 12246.5 15189.5 10271 10005.5 9161 8257 10332.5 10142 11379 13091 7998 8840.5 8553.5 10281 8709 9446.5 9541 8772 9976 8718.5 8692.5 10075.5 8290.5 11032 8783.5 9718 10104 10002 10077.5 11717 10247 9851.5 10733.5 11007 8940.5 10226.5 12403 9887.5 11808.5 11839 8358.5 9171.5 9897 9419.5 9828.5 10461 11811.5 10274.5 8576.5 9026.5 12495 15139.5 13197 11725.5 12592.5 13248 12216 12056 12215 11966.5 UMP 63814.5 63748.5 67483.5 64149 64475 66015 63521.5 63197.5 67090.5 67227 62537.5 62684 67627.5 65178 63223.5 63921 62654 65203.5 67428 81344 71839 63972.5 71252 77916.5 65946 63345.5 63436 67176.5 64221 70668.5 65779.5 65466 64083 65931 60784.5 64419.5 62353 64889 62258 62470.5 65230.5 64666.5 60899.5 61828 60688.5 65423.5 317618 64871 64450 64137 62992.5 78040 68697 66382 71997.5 64830.5 65460 69132.5 62769 65551.5 64949 66648.5 76417.5 64333.5 64796 66503 65297 68292.5 61971 63561.5 62659.5 65929 67534.5 Galactosylhydroxylysine 38054 39895 37958 33711.5 38894 40600 37425.5 54153.5 39105 40034.5 34775.5 39973.5 52147 37026.5 135176.5 36582.5 38499.5 39003 38977.5 38269 35851.5 39794 37085 41974 35707.5 37483.5 39560.5 45496.5 37670 40498 40852.5 38207 40524.5 40580 40280 44332 37918.5 42700 39547 37570 38607.5 40874.5 39443.5 43316.5 37191 34891 36161.5 44990 38137 39583 40254.5 33909 36761.5 40920 36409.5 54201 43490 41510.5 35538.5 33975 34697.5 35529.5 39964 52736 54503 53139.5 52837.5 51985.5 50192.5 55028.5 50482 54372.5 49407 Valaciclovir 38054 39895 37958 33711.5 38894 40600 37425.5 54153.5 39105 40034.5 34775.5 39973.5 52147 37026.5 135176.5 36582.5 38499.5 39003 38977.5 38269 35851.5 39794 37085 41974 35707.5 37483.5 39560.5 45496.5 37670 40498 40852.5 38207 40524.5 40580 40280 44332 37918.5 42700 39547 37570 38607.5 40874.5 39443.5 43316.5 37191 34891 36161.5 44990 38137 39583 40254.5 33909 36761.5 40920 36409.5 54201 43490 41510.5 35538.5 33975 34697.5 35529.5 39964 52736 54503 53139.5 52837.5 51985.5 50192.5 55028.5 50482 54372.5 49407 Lactapiperanol D 69891.5 57741 59486.5 68252.5 57858.5 59082 59694 60252.5 60100.5 50060.5 60030 56199.5 67720 56080 80315.5 49851 55771.5 53097.5 56189.5 64080 74672 60004 59521.5 46763.5 69920 57078.5 60840.5 55384.5 69364 63466.5 62494 58044 74441 57475 64640 78164.5 56480 64214.5 63802 72121.5 70231 79011 61123.5 80325 66541 70503 50814.5 83566 54247.5 63783.5 82413 90474.5 55968.5 61728.5 54260.5 61034.5 73502 57065 65132 56295.5 56361.5 61651 63774.5 70329 66935.5 74873 67629.5 66761.5 69065 67050.5 68003.5 66786.5 65514 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 35716 38640.5 39136.5 45080 36432.5 35801 34978 40803.5 35500 40419 45682.5 40557 45826 49018.5 34180.5 33562 37084 36832.5 34939 49551.5 38198.5 43231 45290.5 44099.5 40220 38565.5 45809 29125 38551.5 38476.5 39833 51714 39890.5 43280 42856 47458.5 51709.5 38779.5 49134 39988 53219.5 46205.5 48540 41685.5 43426.5 41938 39312.5 37471 37745.5 40078 46678.5 41819.5 48140.5 30718.5 32214.5 53278.5 43256.5 39962 50077.5 43185.5 35365 35236 35140.5 31815.5 35844 32276.5 32458.5 33329.5 35657.5 33030.5 33441 30362.5 36018.5 C21:1 15731 15206 16752 16967.5 13070.5 13944 13897.5 17325.5 13233 18708 19396.5 18453 16773.5 18113 15788 16510 14994 17207.5 14532.5 21447 14698 19088.5 22116 17117 14391.5 14383.5 14723.5 12850.5 14628 16554.5 16609.5 24150 14865.5 16746 14998.5 13622.5 16579 12162 17125.5 13448 14094.5 14750.5 22309 17347 16969.5 18719 19285.5 13273.5 17988 18318 14394 16155 21153 14647 12605 14096 16283.5 18354.5 19058 20957 17914 14102 16245 20805.5 19023 18713.5 19795.5 18270 22376.5 18665 20913 20327 20799.5 Avenanthramide L 20077.5 20736.5 22105.5 21536 21909.5 25471 22299 22392 23088.5 20009 20517.5 21728 22588 21480 38262 21377.5 21651.5 22758.5 23471.5 22355 23217 21392.5 21279.5 22584.5 19784 20161 20624.5 25641 21443 21825 22167.5 21673.5 20479 20751.5 20103.5 20659.5 20455 20260 19978 20832.5 21301 19784.5 20573.5 21732 21087 21553.5 20466.5 23204 20479 19924 21565 23773 21334 22399 21596 21439.5 20650.5 24141 21153 23830.5 24491 23725.5 21701.5 38091 41823.5 50959.5 23457.5 26926 34061.5 46849 42188.5 35494.5 26107.5 2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin 25811.5 25769.5 27059.5 26034.5 26841 32780.5 28118.5 28173 28033.5 25812 25612.5 28008 29478 28785 100437.5 26934 26200.5 27081.5 26271 26581 27011.5 26436.5 25716.5 27936 26177 27692.5 26342 29800 26810 27000.5 26197 27282.5 26929.5 25724 26890.5 26899.5 26331.5 26495.5 28334 26133 26518 25077.5 25796 28185 26290.5 26765.5 26600.5 25429.5 25683.5 26873.5 27495.5 27942 26977.5 26680 28085.5 25805 26424.5 27617 25624 27191 26659.5 27188 27757.5 28936.5 29186 29674.5 29385.5 29008.5 28563 28898.5 29175 29458.5 29840 DHAP(10:0) 25811.5 25769.5 27059.5 26034.5 26841 32780.5 28118.5 28173 28033.5 25812 25612.5 28008 29478 28785 100437.5 26934 26200.5 27081.5 26271 26581 27011.5 26436.5 25716.5 27936 26177 27692.5 26342 29800 26810 27000.5 26197 27282.5 26929.5 25724 26890.5 26899.5 26331.5 26495.5 28334 26133 26518 25077.5 25796 28185 26290.5 26765.5 26600.5 25429.5 25683.5 26873.5 27495.5 27942 26977.5 26680 28085.5 25805 26424.5 27617 25624 27191 26659.5 27188 27757.5 28936.5 29186 29674.5 29385.5 29008.5 28563 28898.5 29175 29458.5 29840 Ergonovine 15017 14918.5 15904 15304 15573 15531.5 14331.5 17216 17048.5 14960.5 14507 15173 16261 15258.5 17127.5 14865 15960.5 14669.5 15002.5 16545 14892.5 15350 15903.5 15195.5 14510.5 15037 15272 15609.5 14736.5 14467 15826 15937 15254 15602.5 15436.5 15288 15509 14896.5 15534 16284.5 15264.5 14244.5 16750 15691 15705 15315.5 14705 16905 15222 15690.5 16672 16922 14850 19477.5 14779.5 16049 14856.5 16612.5 16669 15629 15871 15108 15920 16052 14827.5 14723 15831 15293.5 15782 16079.5 14239.5 15095.5 15030.5 Procyclidine 15017 14918.5 15904 15304 15573 15531.5 14331.5 17216 17048.5 14960.5 14507 15173 16261 15258.5 17127.5 14865 15960.5 14669.5 15002.5 16545 14892.5 15350 15903.5 15195.5 14510.5 15037 15272 15609.5 14736.5 14467 15826 15937 15254 15602.5 15436.5 15288 15509 14896.5 15534 16284.5 15264.5 14244.5 16750 15691 15705 15315.5 14705 16905 15222 15690.5 16672 16922 14850 19477.5 14779.5 16049 14856.5 16612.5 16669 15629 15871 15108 15920 16052 14827.5 14723 15831 15293.5 15782 16079.5 14239.5 15095.5 15030.5 10-Nitrolinoleic acid 12725.5 13207.5 18548 12698 12142.5 15162.5 14277.5 16717.5 12515 12457 14485.5 11680.5 12565.5 14537.5 14045 12831.5 11343 12565 11617.5 14918.5 12469 11943 17055 21196 27593 13400 14051.5 12221.5 14904 12821 14473 17018.5 13256.5 15153.5 13549.5 12951 16289.5 13643.5 14044.5 13940.5 13984.5 14304 15203 12585.5 13792 11488 12481.5 12896 16431 12010.5 13569 14570.5 19052 11625 12444.5 13932.5 16570.5 15092 17474 14250.5 13240.5 11078.5 12324 12433 11955.5 11404.5 11053 11229.5 11700.5 11241 10080 11961.5 10825.5 N-Oleoylethanolamine 12077 12713.5 13629 12544 9860.5 11167.5 11759.5 15892 10302.5 13833.5 15404.5 15148.5 13084 15575.5 14883 11707 13794 12254.5 10791 15766 12619 14814.5 16994.5 11137 11589 11474 12335.5 10466 11078.5 11890.5 13186 18404 10834 12622.5 12972 10672 15327 9390 16877 9749 10859 10858.5 20473 15217 12417.5 15081.5 17151.5 11293.5 14238.5 15444 12733 12652 15919.5 10981.5 10873 10688 13515 12339 15142.5 19213.5 13500.5 11739.5 12267 12192.5 13463 11137 11792 13276 13858 11894 12722.5 12694.5 13648.5 2-Dodecylbenzenesulfonic acid 484433.5 519911.5 645377.5 506048 495560 521945 583504 544765.5 636687.5 534257.5 452892.5 493344.5 509541 463040.5 447775 537003 583687 524632.5 541970 505343 543837.5 474481.5 469261 404801.5 496930 481618.5 546606 503150 505896 449911.5 496503 498021.5 527019 458934 503309 510846.5 485201 520749.5 504328 520795.5 474980 547951.5 732516.5 541687 558938.5 646071 484385 584476.5 516410.5 560359.5 632482 587335 480327 661487 481917.5 604411 505672.5 642264.5 584184 579287.5 547194 604428 707082 515665.5 443380.5 445366.5 514620 470474 462156 485406 437931.5 530120 467990 (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 232633 242891.5 346735 236746.5 246490 251880 274265 281955 318300 255091.5 200614 221243.5 236710 206493 249235 262932.5 277814 242852.5 250788.5 256562.5 258350 211709.5 218712 176446.5 231121 217107.5 247724 222331 255954 216946 234637 234406 264016.5 242235.5 231586 248367 230295.5 245778 245015.5 242674 231614 289684.5 407311 280918 266565.5 325005 226013.5 297526 240040 269852 313374 297518 235740 347255 223531 323226.5 245211 325131 288729.5 296935.5 275428.5 290833.5 351858.5 252174 207294.5 203317.5 245381.5 215398.5 213834 229728 195270.5 262296 222776 1-Acetoxy-2-hydroxy-16-heptadecen-4-one 35343.5 34927 39149 39248.5 34387.5 35396 33505 36540 37078 33960.5 40007.5 37318.5 40869 38255 35357 35193 34801.5 34057.5 32742.5 42308.5 34837 35488 42206.5 36650 40426.5 36558 35365.5 29513 40068 34903 36209 39122.5 40868.5 38095 34773.5 42355 38356.5 38543.5 40507 39068 51871 47610 51733.5 39429 39398.5 38950 36908.5 37528 38769 36205.5 41035.5 39684.5 41797.5 31914.5 31592.5 38539.5 37368.5 36789 55196 38993 37783.5 35974.5 38625.5 33893 33519.5 32143 33483.5 33506 33744.5 31527 31949 32021.5 33080.5 Homophytanic acid 55828.5 51896.5 56469 52302.5 47298 48628.5 50073 51194 53696.5 54709.5 54041.5 53041.5 52718 48741 54470 57493.5 54286 49730.5 49450.5 55277 52956 52605 57504.5 50038.5 52211 51024.5 47824.5 46758.5 58727 52505.5 55912 60836.5 56428.5 49949.5 54879 52978 55284.5 51555 57289 54677 55378 54333.5 60992.5 51420 65649 50473 46595 52606.5 59595.5 52563 54993.5 53827.5 57268.5 55825 44949 50636 50874.5 57145 55802 56682 52039 51319 56043 87000 77222 75310 82391 68528.5 85756 71492 82018.5 73205.5 75748 Acetaminophen glucuronide 140093.5 140028.5 192913.5 226386.5 139197.5 139536.5 139938.5 138620 994812 211307 168651 139891 140387.5 139537.5 140232 138172.5 141591 147171.5 157135.5 138603.5 218013 138549 140556 139005.5 141781.5 139730 138074.5 141350.5 140445.5 204250 139288 139038 142480 171148.5 156827 138723.5 139134.5 138872 141693.5 142870.5 137715 137980.5 177560 138573.5 140381 1463168.5 607753 140539.5 168946.5 139744 140695 156546 139023 185650.5 138119 150473.5 139489.5 140640.5 137720 148354 139171.5 140959.5 140900 140614 138655 140513 138528.5 138810.5 138403.5 139572.5 138803 138118 139735.5 N-(1-Deoxy-1-fructosyl)phenylalanine 40366.5 41371.5 43748.5 47230.5 43617 41372.5 39763.5 39394.5 85792.5 45507.5 41147 40032.5 45770 34060.5 49724.5 44824 41861 49612 52310.5 49674 47745 43170.5 41350.5 46574 40336 38714 46113.5 46255.5 47293 50131 49591 46461.5 39038 42906 39291.5 39602 36219.5 39127 39952 39688.5 37040.5 40063 35276.5 44909.5 38120.5 125649 57818 43590 47655.5 37003.5 44533 39847 42542.5 42434.5 39215 43119 34233.5 47454.5 49134 43049 42439 43478.5 40434.5 33903.5 34810.5 34094 33057 34982 34439.5 32052 31944 35883 34435 Phenylalanyl-Tyrosine 41265.5 39848.5 40965 40384.5 40068 41689 41681.5 41779 46308.5 40639 40915.5 41077 41286 48386 113806 39175 39888 41011 41895.5 41989 41879 42118 40506.5 41896.5 38194.5 42319 40737 43229 38812 43580.5 42290 39847 41995.5 42082 40065.5 39732.5 42831.5 39392.5 41504.5 43851 39647.5 38790.5 41038 40321 39090.5 56969.5 46934 41122.5 40082.5 39015 41558.5 38259 39204 40950 39780.5 40449 38490 40928.5 40214 41167 38562 39561 41262.5 47939.5 48073.5 46980 45917 52215.5 48769 50453.5 50978.5 48291.5 47660.5 Methotrimeprazine 41402.5 51829 51946.5 52241.5 32999 47564.5 64528.5 55548 39258.5 52269 57339.5 55705 52818.5 60998 64545 50118 47871 57061.5 45273.5 63044 48097.5 56371 60629 56863 33631.5 35403 37587.5 44084 40429 54642.5 46900 74106 46161.5 67959.5 47112 40067.5 57947.5 47079 46995.5 40009.5 35822 41194 68825 61664.5 49293 45977 71904 41535.5 55762.5 48963.5 41354 41495 55128.5 44401 37543 39557.5 51106 51975.5 51150.5 58845.5 50640.5 44045.5 49027 44805 47203.5 36172 39798 38773.5 40958.5 39603.5 39279.5 37147.5 47385 N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 41402.5 51829 51946.5 52241.5 32999 47564.5 64528.5 55548 39258.5 52269 57339.5 55705 52818.5 60998 64545 50118 47871 57061.5 45273.5 63044 48097.5 56371 60629 56863 33631.5 35403 37587.5 44084 40429 54642.5 46900 74106 46161.5 67959.5 47112 40067.5 57947.5 47079 46995.5 40009.5 35822 41194 68825 61664.5 49293 45977 71904 41535.5 55762.5 48963.5 41354 41495 55128.5 44401 37543 39557.5 51106 51975.5 51150.5 58845.5 50640.5 44045.5 49027 44805 47203.5 36172 39798 38773.5 40958.5 39603.5 39279.5 37147.5 47385 Corchorifatty acid F 263848 223580 236165 235024.5 228358 232900 232338 215784 218768 231546.5 224202 226068.5 220077.5 246501.5 331510 214564 215583.5 224715 208763 256019.5 210982 232894.5 255907 210574.5 247459 217146 229825.5 197110 230507.5 242124 218496 290740 252426 248028 226671.5 262724 227488.5 259759 234781.5 240605 258780.5 260325 251762 225314.5 229810 236201 229120.5 230492 253011.5 237865.5 246206 212412 251792 210052.5 214340.5 224107.5 228834 235287 289653 240699 222367 222414.5 238950.5 271204.5 252947 266037.5 260056 250806.5 255704.5 238638 259101.5 254180 242813.5 C22:6 874534.5 1146548 889258.5 1035855 917239.5 947967 1714634 1382385.5 897937 1060243.5 1195372 1207173 884830 1489538 933307 1122472.5 1000724.5 982594.5 966507 1162531.5 1074937.5 1958757.5 2232224.5 937626 846332.5 930585 1275891.5 785853 847009.5 1280017 832205 1239730.5 829987 987737 936700 825365.5 1228765.5 835940 1013336.5 852681.5 946973.5 879230.5 1286164 1026212.5 996291.5 1269467.5 1252681.5 824675.5 1044258 1694306 827994 1084370.5 1148275 904882.5 1128352.5 841162 1151214.5 1348646.5 1645520.5 1370586 1191001.5 1040597.5 1016342.5 3390700 4272915 2649697.5 2980553.5 3129406 3496207.5 2377947 3243075 3206054 3038670 Polyoxyethylene 40 monostearate 109052 91999.5 113189.5 108643 75960.5 130069.5 102887 90665 140210.5 86681.5 197785 85820 145572.5 102279 151181.5 89272 72326.5 144359.5 88691.5 95116 97408 105272.5 115748.5 110473 118627.5 193191.5 74608.5 90639 113859 162859.5 112997.5 114934 138761.5 129685 99144 118994 100134.5 130265 101269 132345.5 90471.5 117308.5 105106.5 91724 107874.5 64202.5 76310 104158.5 110693.5 92469.5 73769.5 72123.5 118385.5 64207.5 143027 96299 94537 94777.5 99869 89223 81490 105705 123456.5 95023.5 108274.5 83253 87034.5 88982 95541 75429 90970.5 85903 90996 Mecarbam 99846 57595 52114.5 52103 55643 58556 54297.5 54451 63086 53561.5 50184 60960 55775 54372 61895.5 56045.5 56869.5 56118.5 59373.5 59005 56292 54999.5 53776 55985.5 58983.5 56428.5 53570.5 58436 54704 55593.5 57540 58917.5 57283.5 49337 54917 57937.5 54738.5 49615.5 56023 53799 55510 55292 52570 57564.5 54656 59849.5 57655 52434 53848 58975.5 59669 59312.5 57426 56700 59616.5 51117.5 56269.5 58567 51758 54589.5 52713.5 58824 54586 50855.5 58015.5 52952 52141.5 53489 50442 49762.5 51004 51571.5 62203.5 Cyclic AMP 99846 57595 52114.5 52103 55643 58556 54297.5 54451 63086 53561.5 50184 60960 55775 54372 61895.5 56045.5 56869.5 56118.5 59373.5 59005 56292 54999.5 53776 55985.5 58983.5 56428.5 53570.5 58436 54704 55593.5 57540 58917.5 57283.5 49337 54917 57937.5 54738.5 49615.5 56023 53799 55510 55292 52570 57564.5 54656 59849.5 57655 52434 53848 58975.5 59669 59312.5 57426 56700 59616.5 51117.5 56269.5 58567 51758 54589.5 52713.5 58824 54586 50855.5 58015.5 52952 52141.5 53489 50442 49762.5 51004 51571.5 62203.5 Hydroxyethylpromethazine 25696.5 30180 24377.5 25579 23911 24114 34745 54281 28777.5 31556 28277 26690 29582 24859.5 44657 24951.5 26008 27460 27762.5 25777 24876 26448.5 26057.5 25420 25323 26207.5 29188.5 35621 30288 27370.5 28792 29023.5 30360.5 26298.5 26177.5 38652 23645 32225.5 24510.5 25523.5 28039 25835.5 31252.5 45697 32740 27250 35309 31899 26754.5 31889 33180 27516.5 26577 30763 27692 26657 27717.5 25631.5 29071 25615 31718.5 26357.5 25822 23277 23407 22323 22883 22650.5 24127 22910.5 23093.5 23181.5 22707 6-Keto-decanoylcarnitine 26000.5 24889 28990 28233.5 22869 27374.5 28669.5 26546 24750.5 30667 29078.5 29698 27376 31102 26014 28173 28676.5 28235.5 22795 31382.5 25537.5 30444.5 40125.5 26640 22849.5 23397 28098 23729.5 26828.5 29481.5 25948 36609 27127 29941.5 27813.5 27156 26896.5 29685 29084.5 24742 28600 27496.5 32370 28390.5 29685.5 29765 30619.5 26055 30066.5 32179 27084.5 33559 32376 24041 23070.5 25140 28156 29447 29655.5 29857.5 30162.5 28585.5 27525 32741.5 28562.5 28128 31392 30157.5 32177.5 30236.5 29797 29417 30996.5 Furosemide 13098.5 13010 13710 12802 15690 14049.5 13115.5 13708 14209.5 13418 11998 13033 12734 12666.5 14657 14487 15723.5 13117.5 13943.5 13067.5 14025 12803 12544 15609 12520.5 13155 13100 13620.5 12742.5 14436.5 13807.5 12338.5 12058.5 12096 12402.5 12518.5 12563.5 12709.5 12240.5 12727.5 12836.5 12216 14577 13402 12734.5 12058.5 13684.5 12747 13020 13420 12542 13682 12929.5 13511.5 14111.5 12612 12272 12990 13084 12499.5 14117.5 13044.5 13600 11517.5 12159 11740 12165.5 12269.5 11657 11401 11728 12479.5 12112 Blighinone 32663.5 31884 32178 30134 34368.5 35372.5 32253.5 33546.5 34353.5 29891 30867 31141 30652.5 33808 28964.5 32676 31932.5 34518.5 33347.5 32705.5 35069 31410.5 31854.5 36079 37094.5 37090.5 34645.5 38743.5 36374.5 34333.5 31102.5 30966.5 29715 33325 32660.5 38591 31661.5 29937.5 31264 30575 29944 33961 27924 31621 32927 35113.5 31602 30657 31693 29453 34728 32711 31283.5 46683 33907 32976.5 30461 37664.5 31817.5 33499.5 29471 34859.5 33903 42504 39375.5 48039.5 44082.5 44207 41872.5 42784.5 39410 41579 39252.5 3,7-Dimethylquercetin 49724 47286 52203 49355 68230.5 50069 47225 45995 48652.5 80055 55015 49671 46891.5 47247 48646.5 49715.5 46171 48190 50800.5 48965.5 48370.5 48981.5 49415.5 48309 48873.5 50206 48164.5 49750 50520.5 73848.5 49530.5 52833 62486 171286 53950.5 50282.5 48206.5 50321.5 47018.5 46245.5 47543 48246.5 49522 50379 63139.5 54405 50651.5 52893 50345 48710 49904.5 56907.5 56228 46612.5 52499 50330.5 69415 53452.5 46816.5 46893 49136 50822 53151.5 47836.5 47505.5 49322.5 52917 49381 47361.5 47231.5 47419 48063.5 48547 Mono-trans-p-coumaroylmesotartaric acid 49724 47286 52203 49355 68230.5 50069 47225 45995 48652.5 80055 55015 49671 46891.5 47247 48646.5 49715.5 46171 48190 50800.5 48965.5 48370.5 48981.5 49415.5 48309 48873.5 50206 48164.5 49750 50520.5 73848.5 49530.5 52833 62486 171286 53950.5 50282.5 48206.5 50321.5 47018.5 46245.5 47543 48246.5 49522 50379 63139.5 54405 50651.5 52893 50345 48710 49904.5 56907.5 56228 46612.5 52499 50330.5 69415 53452.5 46816.5 46893 49136 50822 53151.5 47836.5 47505.5 49322.5 52917 49381 47361.5 47231.5 47419 48063.5 48547 Aflatoxin B1 dialcohol 252312.5 252164.5 267207.5 256477 267081.5 268955 259735.5 273631.5 268408.5 251031.5 249268 260917 259420 252228 285861.5 253357.5 249818 251875 258007 285423 255755.5 261319.5 253803.5 264984.5 266165 258555 260521.5 269039.5 260625 279730 265390.5 257554 254179.5 266209.5 250992 254911.5 249603 253279.5 251656.5 249735 252052 255096 248653.5 256692.5 268658 275056.5 254663.5 262160 254078 259249 256205.5 261364 275226 258804 264833.5 255966 264780 264890 252666.5 266488.5 257841.5 256068 273896 277525.5 277003.5 273890 282201.5 287353 271636.5 267959.5 275901.5 277030 273838 9,10,13-TriHOME 539837 342901 321485 314624.5 374134 308949 346369.5 306652 330541 317545 326850.5 368729 308018.5 330237.5 625487.5 325585.5 320817.5 311307.5 332345.5 319047.5 325256.5 407420 409236.5 291817.5 322631 330635.5 326299 299142.5 319375 380356 304133 343460 352611.5 513058.5 336431.5 314955 348460 382918.5 307639.5 352189.5 327401 328277 311810.5 311383.5 324270.5 296180 297132 342396.5 311691 354139.5 322168 339696 335648 316956.5 314884 316675 350683 370735 368540.5 323856.5 316827.5 343680.5 337191.5 556171 563687 541915 423691 417249.5 523282 490286.5 446969 476896.5 498066.5 C22:5 310536 416295 352773.5 386402.5 302301 313402.5 432169.5 516702.5 303951.5 472159.5 442370 452493 360142.5 550476 393660.5 389257 393259 403426 324686.5 505388 348684 603881 673960.5 365139.5 320382 319837.5 406638.5 285827.5 325385 407647.5 352570 724520 284648 394837.5 331668.5 274984 427298.5 282646 392067 287704 312558.5 307007.5 641357 370367.5 386893.5 594563.5 512039.5 306619.5 513281 542439 311920.5 355340.5 512150.5 360993 349371 292714 459234.5 458763 554402.5 594825.5 407461 330752 328452.5 690546 792536 553158.5 612292 596731 686497 531182.5 613566 617007 656286.5 dAMP 28461.5 27220 28135.5 26905.5 30010 28408 26623 27971 29416.5 28260 28727 26970.5 26990.5 29536.5 28200.5 27992.5 28102 26760 27101.5 26243 26597 27119.5 28014.5 29984.5 27331.5 29567 27008 29439 28367.5 32278 27105 28553 28052 44100 27400 27628.5 27567.5 27813 27379 27263.5 27082.5 27035 27961.5 28225.5 27694 29067 29546 28860 27793 27038 29285.5 29823 29621.5 26922 28815 27374.5 30672.5 32000 26809.5 26560.5 44860 27836.5 28693.5 27389 27515.5 27454.5 27067.5 26908 27237 27185.5 25816.5 26886.5 26875 5''-O-Desmethyl omeprazole 52330 39637.5 42312.5 39331.5 40486.5 40057.5 40561.5 40127.5 40780.5 41072.5 149632 39846.5 39886.5 44027.5 45122 40258 52485.5 41753.5 40413 41185.5 40244 40061 39761.5 40814 39577 41895 39767 41357.5 40302.5 41096.5 40934.5 39797 40174.5 40297.5 40400.5 39945.5 39827 39770 39912 40091.5 39226 40267.5 39947.5 40391.5 39372 43356 39990 39858.5 40094 39928 40133 40323 40184 40549 40021 39694.5 39799 40200 39786.5 40439 40594.5 40237 41096.5 39233 39515 39055.5 39362 39356.5 39184.5 38958 39124 39509 39145.5 Nizatidine 67133.5 61018 63781.5 61481 63830 63207 63108.5 67095.5 64331 61628.5 105378.5 62843.5 63089 65110 64772.5 62614 66312 62547 63360.5 62896 63606 64050 63171 63743.5 63016.5 65224.5 63697 67874 64104.5 64612.5 62974 61843.5 62933 62756 62907 61504.5 61932 61662.5 62904.5 62096.5 61694 62073 60959.5 62895.5 61668 65451 61738.5 62840.5 63452.5 61962 63123.5 62851 63303 62049.5 64090 62483 61638 63853 61988 63618.5 64470 64219 63460 67696 66548.5 65774.5 67463 66633.5 66497 64469.5 64239 66335.5 64979 (¬±)-threo-1-(p-Hydroxyphenyl)propylene glycol 4''-glucoside 26219.5 26063 25876.5 24839.5 26971.5 24715 26568.5 25866 26030 25149 30830 25606.5 26536 25242.5 29933.5 24416 28498 25887.5 25350 25143 26838.5 25164 26376 26650 25054 27124.5 26032 27389 27101 26268.5 25306 26408.5 26010 25870 24950 26003 25337.5 26047 25743 25798.5 26217 24966.5 24298 42706.5 26623 37796 28292.5 30874 27215.5 25125 27589.5 25345 27574.5 24889.5 25693.5 24886 24155 24754 25430 27730.5 27768.5 28911 28669 29052.5 28141.5 31628.5 31440 30284.5 27528 29783.5 28326 32057.5 27710.5 Ciprofloxacin 26219.5 26063 25876.5 24839.5 26971.5 24715 26568.5 25866 26030 25149 30830 25606.5 26536 25242.5 29933.5 24416 28498 25887.5 25350 25143 26838.5 25164 26376 26650 25054 27124.5 26032 27389 27101 26268.5 25306 26408.5 26010 25870 24950 26003 25337.5 26047 25743 25798.5 26217 24966.5 24298 42706.5 26623 37796 28292.5 30874 27215.5 25125 27589.5 25345 27574.5 24889.5 25693.5 24886 24155 24754 25430 27730.5 27768.5 28911 28669 29052.5 28141.5 31628.5 31440 30284.5 27528 29783.5 28326 32057.5 27710.5 E-10-Hydroxyamitriptyline 26219.5 26063 25876.5 24839.5 26971.5 24715 26568.5 25866 26030 25149 30830 25606.5 26536 25242.5 29933.5 24416 28498 25887.5 25350 25143 26838.5 25164 26376 26650 25054 27124.5 26032 27389 27101 26268.5 25306 26408.5 26010 25870 24950 26003 25337.5 26047 25743 25798.5 26217 24966.5 24298 42706.5 26623 37796 28292.5 30874 27215.5 25125 27589.5 25345 27574.5 24889.5 25693.5 24886 24155 24754 25430 27730.5 27768.5 28911 28669 29052.5 28141.5 31628.5 31440 30284.5 27528 29783.5 28326 32057.5 27710.5 Marimastat 78143.5 74573 75647.5 77541 74523.5 76116.5 75864 76033 75165.5 74752.5 76211 75659 76441 76465.5 77169 77552 75695.5 76319 74676.5 77046.5 74539.5 76031 76522.5 74853.5 74528.5 74745.5 74664 74646.5 76271.5 78346.5 74713.5 76907 74847.5 77956.5 75676 76846 75383.5 75697.5 76607 74173.5 75772.5 77270 76774 77696.5 75742.5 74981.5 75596 77230.5 77838.5 76368.5 77766.5 76448.5 77123.5 75845 75789 77540 77004 76967 77177.5 76287 75780 75610 75335.5 100864.5 102711 107840.5 103021 99731 104020.5 108637 111086 108013 100563 Tryptophyl-Glutamate 53013 52959 51552 53844.5 50875 51625 54846.5 55606 54841.5 54517.5 57389 49959 53797.5 85699.5 58178.5 51983 52434 54655.5 51500.5 54588 53475.5 53557 53933 59110 50021.5 56759.5 50785.5 59242.5 53797.5 55732.5 53221 51285.5 53620 54019 51514 51992 51905.5 51963.5 52828.5 51687.5 53504 52354 48976 58533 55164 54507.5 53481 57283 52822.5 55489 53412 52238 53264.5 55224.5 53106.5 54873 71002 54348 52846 72015 53218 54988 54818 89373.5 83278 89394 98369 90266 87615 80329.5 81138 91664 82435.5 3,3''-Dihydroxy-4'',5,7-trimethoxyflavan 53013 52959 51552 53844.5 50875 51625 54846.5 55606 54841.5 54517.5 57389 49959 53797.5 85699.5 58178.5 51983 52434 54655.5 51500.5 54588 53475.5 53557 53933 59110 50021.5 56759.5 50785.5 59242.5 53797.5 55732.5 53221 51285.5 53620 54019 51514 51992 51905.5 51963.5 52828.5 51687.5 53504 52354 48976 58533 55164 54507.5 53481 57283 52822.5 55489 53412 52238 53264.5 55224.5 53106.5 54873 71002 54348 52846 72015 53218 54988 54818 89373.5 83278 89394 98369 90266 87615 80329.5 81138 91664 82435.5 7-Hydroxyterpineol 8-glucoside 47184.5 184700.5 48032.5 43595.5 44586.5 52324.5 49387.5 45594 49441 69070.5 58206 113012.5 216121.5 45194.5 44409 53766 44029 47707 51396 63748.5 55987 89309.5 52412 52403.5 46835.5 52036.5 51700 47990.5 45508 49402.5 55034 54677 93916.5 46087 47297.5 44839 48427.5 46323 42822.5 44507 47805.5 43835.5 67079 47475 47757 41919 42465 167453.5 49269.5 47104.5 59760 74819.5 49200 44914.5 44659 60518.5 67195.5 44622 181136.5 51297.5 49851 54173 50236 72044.5 76171 75888 75905.5 73511.5 77523.5 87122.5 84853.5 80989 73186 Carnosic acid 114807.5 142264.5 105626 115572.5 153633.5 126054.5 151590 138150.5 117498.5 185076.5 122091.5 137593 147097 107490 114718 131778.5 139979.5 137086 123026.5 151479.5 114958 122705.5 125250 106661 129906.5 116333 121701.5 121135 108620.5 125546 121082 140999 106790 92665.5 102489 109820 85880.5 124661.5 103810 138378 114182 104832.5 110086 92424 98680.5 65827.5 161100.5 163227 120244 103048 101949 130623.5 130219 111108 156902 138745.5 121191 120848 154429.5 104747.5 145872 95936 109316.5 85505.5 83363 85076.5 90319 87642.5 84045.5 90597 92290 86612.5 89366.5 9,10,13-Trihydroxystearic acid 297733 298635 295775.5 296184 295625.5 290370 299059 307729.5 291043.5 302901 300534 300827.5 299217 311213.5 298983 304420 298678.5 295386 292352.5 309867 292580 310876 312910 292537.5 293794 294221 300844.5 287090.5 292155.5 305638 299243 328020 297691.5 301009.5 295016 290087.5 306250 294281.5 301223 291542.5 294472 297329.5 314753.5 295334.5 295883.5 308005.5 299967 295752.5 305716 308994 293423 293449 312472 299519 293470 290956 301588 302267.5 310204 313292.5 300149 294561.5 293404.5 349510.5 346233 351856 343890.5 339844.5 344334.5 334732 336337.5 323842.5 359584 C22:4 215094 337860.5 233358.5 285927 216281.5 208290.5 221377 344814.5 205172 327601.5 294065.5 311438 249047 328816.5 295257.5 287378.5 311278 290093 223234.5 416387.5 256177.5 347753.5 393863.5 242602.5 220035 214562 282965 194906.5 232082 238906 272051.5 564705.5 189010.5 237733.5 245245.5 192194 278097 196168 281934.5 200837.5 224553 212307 513685.5 326683.5 292601 357187 441376.5 229657.5 359947 395960 231098 293835.5 347329.5 261489.5 215038 213289.5 319483.5 337351.5 372137 380102.5 282762 222997.5 215131 492411 584569 382551.5 423774 432791.5 518534 387049.5 469928 425169.5 494216.5 gamma-Glutamyltryptophan 26957 26574.5 26795.5 26835.5 27312.5 27056.5 28991.5 26852.5 28116.5 25664.5 32495 25167 27701 80527.5 33073.5 25639.5 26749.5 26540 28496 27830.5 28046 29030 28157.5 26683.5 27379.5 29079.5 28575.5 29967 27879 30327.5 27397.5 26405 27687.5 27036.5 27521 26724 26594.5 26755.5 27358 29288.5 27435 28351 26075 29395.5 26571 29777 24054.5 31530.5 26197.5 26917 30917.5 28156.5 28015 26309.5 26189.5 26619.5 28428 29511 27787 28604.5 27466 28074.5 27652 31119.5 30276 33085.5 34138.5 30966 31228 30262 29276 33407.5 31385 Nivalenol 26957 26574.5 26795.5 26835.5 27312.5 27056.5 28991.5 26852.5 28116.5 25664.5 32495 25167 27701 80527.5 33073.5 25639.5 26749.5 26540 28496 27830.5 28046 29030 28157.5 26683.5 27379.5 29079.5 28575.5 29967 27879 30327.5 27397.5 26405 27687.5 27036.5 27521 26724 26594.5 26755.5 27358 29288.5 27435 28351 26075 29395.5 26571 29777 24054.5 31530.5 26197.5 26917 30917.5 28156.5 28015 26309.5 26189.5 26619.5 28428 29511 27787 28604.5 27466 28074.5 27652 31119.5 30276 33085.5 34138.5 30966 31228 30262 29276 33407.5 31385 [3-(7-hydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid 12247.5 12176.5 13159 13776.5 18824.5 12688 20093 13119 13636 12345.5 12271 12360.5 12820 12309.5 13282 13339 14108 13422.5 13041 13986.5 13660 16289.5 12769.5 13630 13423 13850.5 13346 13803 13064.5 14348 13762.5 13187.5 12324 12249 21084 12898.5 12139 37106.5 12700.5 14419.5 11890.5 12858 12463 13433 12582 12124.5 13337 12734.5 12433 11998 14401 13027.5 13245.5 12774 14413.5 12690.5 12632 13296.5 12352 12809 12488.5 13071 13116 39055.5 37062.5 47963 38988.5 26434.5 41080 49536 30695.5 54758 42633 [2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid 19150 18316 19008.5 20619.5 21466 21055.5 18870 18707.5 23038 33923.5 17648 18558.5 20968 17854 19723.5 19810.5 18995.5 19117 19456 19018.5 22047 19084 19537 19968 19459 19920 18191.5 20907.5 20897.5 20777 21645.5 18613.5 19772 19804 17020.5 18953.5 18363.5 20932.5 18216.5 19100 18438.5 19272 19164 18537.5 17769.5 21362.5 19660 19308.5 18579.5 17997 17982.5 19485 19959.5 19299.5 21169.5 18616 19747 23843 17555.5 19017.5 23184.5 20162.5 19031 20939.5 21659.5 20757 20287 19176 19946 21025 19684 24709 20316 Laccaic acid D 19150 18316 19008.5 20619.5 21466 21055.5 18870 18707.5 23038 33923.5 17648 18558.5 20968 17854 19723.5 19810.5 18995.5 19117 19456 19018.5 22047 19084 19537 19968 19459 19920 18191.5 20907.5 20897.5 20777 21645.5 18613.5 19772 19804 17020.5 18953.5 18363.5 20932.5 18216.5 19100 18438.5 19272 19164 18537.5 17769.5 21362.5 19660 19308.5 18579.5 17997 17982.5 19485 19959.5 19299.5 21169.5 18616 19747 23843 17555.5 19017.5 23184.5 20162.5 19031 20939.5 21659.5 20757 20287 19176 19946 21025 19684 24709 20316 1-(sn-Glycero-3-phospho)-1D-myo-inositol 35956.5 36975.5 36715 35249.5 38844.5 39001.5 38992.5 39293.5 42988 39084 32877 33524.5 41094.5 35067.5 41718.5 37595 38323 34993.5 38940 35302 37148.5 39423 35201 44170 38159.5 41299.5 38976 46133.5 37528 35310 38654 34713 35397 36099.5 31757 38834 35037.5 36115.5 34320 34916 35893.5 34728 33478 38971 36302 41869 34685.5 35529.5 37194.5 33556 35325 38444.5 35764.5 33131 37146 37428.5 36197.5 41644 36333 41008 37820.5 37815.5 41226 64281.5 73828 81258.5 52910 92598.5 71001 55971.5 46004.5 52285 80862.5 trans-p-Menthane-7,8-diol 8-glucoside 33641.5 35726 33136.5 37491 33919.5 36119 41793 51497 40118.5 36352.5 35992.5 39110.5 38786.5 47629.5 48736 35790 35228 37828 37619 39270.5 40280 42116.5 37545.5 34192.5 38181 36819.5 36723.5 35222 31903.5 36823 42248 44162.5 36020 38332 35537 37143 33361 35593.5 31383.5 34939.5 39740 33494.5 42395.5 38694.5 39794.5 34564.5 39736 40222 36720.5 33815.5 38335.5 38121 51628.5 33045.5 34780 57035.5 47360 35902.5 38039.5 33055 34580.5 34962.5 36976.5 45365 43893.5 45875 44098.5 44322.5 46772.5 45502 45529.5 43166 44442 15-Keto-13,14-dihydroprostaglandin A2 104708.5 103546 83676.5 299024 80464 87183.5 146136.5 90179 95942.5 70384.5 75097 99731 130501 276375.5 93842.5 98297 73544.5 93236 88760 114225 270287.5 122983 112763 102438 113847.5 148204.5 92539.5 81334 89559.5 115561.5 265656.5 125251.5 100515 110020.5 78289 94971.5 78634 99072.5 90770.5 75786.5 134224 104034 112343.5 81811 73450.5 68585 98961.5 129070 92131.5 76112 104070.5 178585.5 222605.5 70521 146973 103248.5 170197 114455 97113 134525.5 103794 125529.5 117000.5 83539.5 79773 79276.5 79911 81716 80430 78651.5 77975.5 72407 82140 Aspartylglycosamine 44577.5 37461.5 39798.5 34529.5 45102 37686.5 54053.5 46624.5 54968.5 38294.5 30083 34062 36893 36914 38224 35056.5 36341 34527 42282.5 31980.5 40337 36864.5 35734.5 39631 38587.5 43807.5 38362.5 45687 40249.5 35987.5 39374.5 33192 38268.5 32441 35016 41515 35374 37229.5 34185 36365 35447.5 34793 44472 44547 68465 39335 39661.5 39163.5 33950.5 36941.5 42965.5 36956.5 34646.5 35307.5 43197.5 33711.5 32401 37718 31671 34111 35269.5 37052.5 38779.5 37452 34409 37718.5 35704.5 36054 36675.5 35014.5 35333 37177 34938 Methionyl-Tryptophan 44577.5 37461.5 39798.5 34529.5 45102 37686.5 54053.5 46624.5 54968.5 38294.5 30083 34062 36893 36914 38224 35056.5 36341 34527 42282.5 31980.5 40337 36864.5 35734.5 39631 38587.5 43807.5 38362.5 45687 40249.5 35987.5 39374.5 33192 38268.5 32441 35016 41515 35374 37229.5 34185 36365 35447.5 34793 44472 44547 68465 39335 39661.5 39163.5 33950.5 36941.5 42965.5 36956.5 34646.5 35307.5 43197.5 33711.5 32401 37718 31671 34111 35269.5 37052.5 38779.5 37452 34409 37718.5 35704.5 36054 36675.5 35014.5 35333 37177 34938 Hepoxilin A3 72875.5 70684 68521 72878.5 69104.5 67671 76242 89761 71540.5 75572 72666.5 67825 79783 75063 74354 68911.5 68835.5 80465 65948 76659.5 78900 88894.5 73901 74233 79248.5 70479.5 69602.5 83136 72625.5 72660.5 75760.5 76891.5 68144.5 77067 68661.5 76930 75329 69411 68670.5 72565.5 78130.5 75600.5 91096.5 73306.5 68819.5 62540 76690.5 75807.5 74886 65994 80995 76046 78642.5 68389 75112.5 76406 81980.5 75641.5 80346 74126 72784.5 65407.5 75673 144625.5 156924.5 118197 136875 130128.5 150036.5 136650 138579 130886.5 140955.5 15-Acetyl-4-deoxynivalenol 28093 27860 27609 28270.5 27938.5 29430 29402 33518 29958 31418.5 27442 44847 31268 27324.5 37519 29894 28765 44014.5 27785.5 30462.5 27889.5 30790 29544 28136.5 29622 27461.5 27540.5 32245.5 30547 29380 28110.5 28336.5 25381 30556.5 26868.5 29572 29544 29650.5 25450 27055 28434 28405.5 30541.5 32873.5 27802 30830 27418.5 27686 28694.5 28237.5 28582.5 28702 29210.5 31369.5 29335.5 35636.5 39465.5 30458.5 29969.5 28426 28138 28086.5 27359 31801.5 31832 30011 28214 31170 29562.5 31938 28409.5 29698 30875.5 Sterebin E 81729.5 101817.5 76240 89200 70592.5 76812.5 68201 86660.5 64408.5 84666 81819.5 72917 82060 94148.5 71769 75631 75033 77463.5 67146.5 91922 72219.5 81000 93457 89642 82333 72610.5 75017.5 64455.5 71803 72363.5 80697 101193 68581.5 80574.5 72990.5 79001 80612 70252.5 82942 69017.5 89225.5 81423 100479.5 83029.5 82043.5 87631.5 105881 75206.5 87194 84201.5 73087 79001.5 86360.5 70595.5 67088.5 81023 83319.5 81210 86068.5 83514.5 82529.5 69697 76023.5 83989.5 94459 73718.5 77663 84420 91605 77705.5 77602.5 78627.5 90925.5 Erucic acid 58793.5 62483 100684 62796.5 68313 63005.5 81352 97574 61487.5 78304 147147 71582 66463.5 67699.5 69225.5 63992 63824.5 69772 62799 78647.5 61695.5 143763 81997 68036 60002 66496.5 73519.5 63466 62051.5 75626.5 69992.5 82015.5 53909 64276 107237.5 56820.5 73841 56188 65804 58682 60698.5 63485.5 116457.5 69055 76479 76399 77024 72825 80802.5 85376.5 65236.5 72074 89510 71722.5 67220 61933.5 94904 81751 84510 87481.5 77775 62297.5 70449 92327.5 90983.5 83906.5 94159 76242.5 103278.5 81243 92768 83201.5 92843 6-Hydroxygliclazide 13510 13951 14255 14008 14021.5 14176.5 15134 14187 15146 14472.5 13459 14225.5 14342.5 15213.5 111417.5 13748 14786.5 14477 14663.5 15014.5 14095 14060 15019 15081.5 13844.5 13601 14427.5 18481 14973 19929.5 14107 13423.5 13425 14112.5 13640.5 14211.5 14363 13172.5 13962 15286 13658.5 16708 14695 14360 14862.5 14551.5 14305.5 14615 13113 13427.5 14214.5 14520 13316 15835 13985 13847 14640 14524.5 13435.5 14053.5 15695 14135 15072 14411.5 13685 14662.5 14037.5 13715.5 14490 14286.5 14730.5 15136.5 14838 Dehydropipernonaline 18639.5 20319 19833.5 21022.5 18282 19066.5 20830 21886.5 18185 18704 20723 21591.5 18911.5 22030.5 20758.5 19796 18624 21317 18163.5 20249 19446 23041.5 26442 19577 18512 18286.5 21120.5 19803 18973 19316 20052 23605.5 19338.5 21911 21590 19303.5 20819 18849 19605 18278.5 20376 18568.5 22106.5 20488.5 20594.5 22124.5 23448.5 17982 19636 23054.5 20425 21000.5 20737 22171.5 18619.5 18949 22587 19345.5 19242.5 23420 19251.5 18815 19015.5 23743 24013.5 21355.5 21359 20645.5 24376 21360.5 21829.5 21664 23689 3''-Ketolactose 33744.5 30905.5 33175.5 31078.5 30579.5 33518 37675.5 48682 35560.5 31286 29935.5 29208.5 34232 31928.5 179445.5 29984 30033 32223 31137 30841.5 33252 36880 32073.5 36847.5 30778.5 32221.5 28441.5 44867 31868 33867.5 31291.5 31666.5 32506.5 33801 29104 30251.5 29431 31776.5 31263.5 34527.5 28898 30081 31149.5 32642 30045 29370.5 31517 30422.5 30483 29959.5 34461.5 32317.5 34019.5 35095.5 30880 30575 29212.5 31207 31297.5 33375 29442.5 31674.5 34779 27326.5 26468 25785 27709 26198 26793 26401.5 24785.5 28160 26252.5 14,19-Dihydroaspidospermatine 1094788 1451597.5 1346188.5 1491809.5 968571 1070208 1170004.5 1702778 1047129 1837149 1644730 1797155.5 1383047 1757144 1207575.5 1333621.5 1467927 1634263 1102224 2106764.5 1269533 1715931.5 2127454.5 1118127.5 961482.5 969026 1328187.5 964231 1043931.5 1148094.5 1420774 2586508 991190 1494398.5 1180282 940941.5 1822210 978433 1285489 959362 1042956.5 1023709 2451814.5 1795224.5 1354120.5 2023598.5 2330895 1052608.5 1575689 1646579 1235401.5 1320535 1959220 1216332.5 937263.5 1029020.5 1493559 1531502 1903070.5 2078344 1714811 1127534.5 1202170 1247654.5 1319795.5 1062086 1115085 1120465.5 1318455.5 1051930.5 1132286 1097856.5 1220577 Disaccharide 158873.5 136497.5 142570.5 139883.5 134665 151570 143759 140024.5 144593.5 134622 139787 143627 144337 138663.5 199398 143556 138565.5 137636 141843 143597 143263 133185.5 133469 145255.5 135569 133183 136321 147802 136835.5 142934 133802.5 139244 137034.5 139633 134357 140891 137563 156701 133990 138841 134783 134662.5 134929.5 190796 147208 137613.5 135362.5 142272 135507.5 132910.5 134373.5 135031.5 188144.5 146671 148034.5 135877.5 150906.5 139136.5 139825.5 137804.5 131197.5 140880 151312 136215 137461 136219 138282 139467.5 133846 134546.5 132524 140892 141933 Testosterone Propionate 204757.5 190790 219247.5 209577.5 168304 172972.5 181005 193953.5 178658.5 216146 206594 205221.5 206936.5 211797 168994.5 190185 197026.5 211952.5 180435 253628.5 193484 260775.5 252276 181889 178345.5 170397.5 202544 176981 188981 200294 200520.5 279823 172781 220087 188969 165291.5 239572.5 175137.5 209433.5 186782 175370 175459.5 263664 215890.5 218544 234985 246397 189642.5 259325 230640.5 170124.5 210343.5 268725 194660 172062.5 180599 223975.5 226338 243490.5 221019 221371.5 188167.5 210237.5 435942.5 519143 472641.5 406934 432684.5 486407.5 394166 422582 398268 428427 Esomeprazole 90327 18344.5 17980 17830.5 18123.5 18709.5 18025 18444.5 18984.5 18415.5 17619.5 18164 18759 22469.5 20076 17915.5 18072 18249.5 21867.5 17714 34367 18078 17846.5 18655 18501 18069 17583 19257 18425 18230 17877 17807 18050.5 18297 17631 17833 17604 17632 17813.5 17706 18203.5 17374.5 18358 19630 17756 18854 21036.5 17930 44825.5 18900.5 17965 17991 17887.5 18439 17884 17832.5 17824 18661.5 17892.5 18113 18439.5 18571.5 17883 17959.5 18179 18084 17769 17690 17840.5 17460.5 17314 18170 17888.5 3-hydroxyundecanoyl carnitine 32929.5 38777 36177 37679 26524 32131.5 35755 44403.5 28766 47156.5 41737.5 46336.5 40088.5 45953 36061.5 36327.5 39768 42440 32056.5 52293.5 37229 48752.5 51802 32821 29970 29187 37233.5 29035.5 29910 32924 35326 61299.5 29203 41448 34300 28992 52953.5 30149 36128.5 30410.5 31532.5 31373 59395 46653.5 36854.5 48273.5 56878 29928.5 44409.5 42326 33362 36327 49701.5 33688.5 29556 27100.5 41495 42744.5 50642 49049.5 45632.5 32349 33466 53050.5 62766 52786.5 53976.5 56064.5 59162 49159.5 58701 49297.5 53012 6-(2-formyl-3,4,5-trihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 23753.5 22337.5 22383 20465.5 26765.5 24767 26230.5 22158 23165.5 22055.5 23090.5 21639.5 22465.5 23102.5 22751.5 23512 24609 21703 25663 24919 25946.5 27489.5 24014.5 28674 21485 25828 27861 25686.5 21563.5 29035 22747 22066.5 21772 21780 21734 22698 24114.5 19906 21113 20367.5 22321.5 20610 20543 24139 18980 30126 47747 25800.5 21860.5 24761.5 21390.5 24592.5 22382 23184 24852.5 25725 22248.5 31473 25070.5 21102 24615.5 27687 33851.5 18979 19892 19654.5 20104 20015.5 19048 18854.5 18230.5 19480.5 20263 {[4-(7-methoxy-2-oxo-2H-chromen-6-yl)but-3-en-2-yl]oxy}sulfonic acid 23753.5 22337.5 22383 20465.5 26765.5 24767 26230.5 22158 23165.5 22055.5 23090.5 21639.5 22465.5 23102.5 22751.5 23512 24609 21703 25663 24919 25946.5 27489.5 24014.5 28674 21485 25828 27861 25686.5 21563.5 29035 22747 22066.5 21772 21780 21734 22698 24114.5 19906 21113 20367.5 22321.5 20610 20543 24139 18980 30126 47747 25800.5 21860.5 24761.5 21390.5 24592.5 22382 23184 24852.5 25725 22248.5 31473 25070.5 21102 24615.5 27687 33851.5 18979 19892 19654.5 20104 20015.5 19048 18854.5 18230.5 19480.5 20263 Limocitrin 14839 14361.5 15695.5 14588 14959 14971 15313 14584.5 14595.5 15619 14413.5 14598.5 15063 14541 15363.5 14497.5 14683.5 14532.5 15963.5 15842.5 15207.5 15241.5 14904 16384.5 14657 14520.5 15175.5 15017.5 14343 16600.5 13888.5 14994 14335 14776.5 14374 14257.5 14826 13810 14050 13698.5 14393 20770 14871 17144.5 13145 15681.5 18228.5 15292 14359 14289 14941 14679.5 15106 16117.5 15481 14868 15219.5 16739 14922.5 14753 15620.5 15409 16479 13216 13407.5 14065.5 13703.5 13994.5 13124.5 12966 13188 13821.5 14024.5 Fertaric acid 14839 14361.5 15695.5 14588 14959 14971 15313 14584.5 14595.5 15619 14413.5 14598.5 15063 14541 15363.5 14497.5 14683.5 14532.5 15963.5 15842.5 15207.5 15241.5 14904 16384.5 14657 14520.5 15175.5 15017.5 14343 16600.5 13888.5 14994 14335 14776.5 14374 14257.5 14826 13810 14050 13698.5 14393 20770 14871 17144.5 13145 15681.5 18228.5 15292 14359 14289 14941 14679.5 15106 16117.5 15481 14868 15219.5 16739 14922.5 14753 15620.5 15409 16479 13216 13407.5 14065.5 13703.5 13994.5 13124.5 12966 13188 13821.5 14024.5 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 35222.5 33089.5 34527.5 36387 32982 36676 33374 33746.5 34969 32883.5 30510.5 32262.5 35562.5 34593 37787 33559.5 32408.5 32128 33496.5 34997 36628 36751.5 36334 37251 34292 35380.5 32448.5 35769 34427 45520 37796 34894 33514.5 34003 32188 34628 32005.5 35547 31291 34158.5 30733 36632.5 32496.5 36308.5 32094.5 31511.5 34569 34476 33407.5 31500.5 36640 33662 34040 31186 35712 35417 35486.5 37894 33924 32924 32334 33985 34972.5 35090 35313 36494 35531.5 34433 35772.5 36207.5 33679 35822 36029 trans-o-Coumaric acid 2-glucoside 35222.5 33089.5 34527.5 36387 32982 36676 33374 33746.5 34969 32883.5 30510.5 32262.5 35562.5 34593 37787 33559.5 32408.5 32128 33496.5 34997 36628 36751.5 36334 37251 34292 35380.5 32448.5 35769 34427 45520 37796 34894 33514.5 34003 32188 34628 32005.5 35547 31291 34158.5 30733 36632.5 32496.5 36308.5 32094.5 31511.5 34569 34476 33407.5 31500.5 36640 33662 34040 31186 35712 35417 35486.5 37894 33924 32924 32334 33985 34972.5 35090 35313 36494 35531.5 34433 35772.5 36207.5 33679 35822 36029 Methyl-[10]-shogaol 91170 92662 83206.5 86911 82096.5 87502.5 117605 91308.5 87051.5 87062.5 89451.5 82439.5 89772 95836 87418.5 87142 83832 87850.5 85578 87031.5 94939.5 142459 104680.5 80726 92474 91329 94221.5 109600.5 93873 86456 93316.5 97676.5 89065 97014 85284 82385.5 159492.5 84294 122048.5 105394.5 84167.5 79553 89737.5 81860.5 85040.5 87160.5 89497 82598.5 88552 95717.5 79352.5 86470 89675 86247.5 87863 85170 91711.5 100114 108728 90409 88351.5 87624 89060 223361 248818 228742 199626 209570.5 238780.5 205325 204606.5 187982 229145 AMP 130873 127892 133213.5 129767.5 132231 135055.5 135060 132907.5 136454 132817.5 130836.5 130072 134595 132487.5 137120.5 134122.5 131389 130740 132643 132761.5 132314 133018 129991.5 134207 132512.5 130032 133071.5 137570 132143.5 133566 131650.5 131856 130350 128257.5 130597.5 132705.5 132355.5 128251 129440 130716 129706.5 128562 128308.5 133633 132496 135071.5 140690.5 131861 134109.5 136399 132927 147878.5 132205 130858 131386.5 134824 130615 139230 132017 132399.5 139893 137384.5 136060 125966 132065.5 126838.5 128449.5 130082 127030 127491.5 126281.5 127224 132214.5 Gibberellin A58 52313.5 58097 53213.5 49336 51313 52069.5 57365 86383 52238 52453 51777 51343.5 53870 58737.5 115366 54754.5 50910.5 54011.5 52204 55218.5 52554 62277 54741 135755 50101.5 51101 51338 67396.5 54985.5 54991 60278 52437.5 54905.5 53986 56363.5 65155 56957.5 56949 53625.5 52396 63775 56881 52812.5 63792.5 50830.5 61852 52169 59921 56159.5 51287.5 52833 52302 51451 49624.5 57363.5 92361.5 80026 54071.5 52582 52135.5 50739 51787.5 57496.5 68064 70424 71678.5 66184.5 66292.5 67540.5 71640 68267.5 67435 67918 Gibberellin A110 66220 73947.5 60971 70171 60380.5 61854.5 88885 189517.5 66063 69867 59204 65289.5 72925 69297.5 169197 63737.5 62111 61186.5 70547.5 70338.5 65892.5 87458.5 59837 81676 63702 64906.5 61229 68795.5 67883.5 73827 82669 60581 69339.5 63264 70573 92164 83695.5 66127.5 60189 62116 94885 70168.5 71779.5 78685 63721 65986 61607 117873.5 76609.5 63817 63486.5 88627.5 80344 68204.5 83829 647134 137440.5 73152.5 71797.5 68748.5 64696 66755.5 72755.5 122119 104911 149955 132092.5 85652.5 94786.5 128379.5 120008.5 148711 99491.5 3b,15b,17a-Trihydroxy-pregnenone 42425 44111.5 41736.5 49570 42301.5 39923.5 43267.5 53237 40288 43684 43709.5 39847.5 42833 44006 43430 38797 42538 43103 36184 43824.5 45200.5 50782 47373.5 47791 44499 40000 43118 32897.5 39632.5 42946 44113 47354.5 48879 50579.5 48524.5 54233 48789 46216.5 53929.5 48502.5 68809 56833.5 48113 44215 42950.5 36387 52806.5 47437 39610.5 40519.5 42391.5 49942.5 43320.5 35424 42136.5 68559.5 47203 43409.5 43085.5 42644.5 38117 40030 43281 55548 47009 51789.5 49583.5 52556 52481 50854 54207.5 44151 54896.5 (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside 23480.5 24716 23718 22839.5 23989.5 24897.5 34426.5 37982 24596.5 25372 24823.5 24381 26341 26041 50974 25940.5 24530 24635 25450 24427.5 25397.5 29223 25486.5 26170.5 23215.5 24150.5 23964 31499 25741.5 29460.5 27996 25943 26480 27791.5 30443.5 29352 24296 26718.5 25194 24937 33048.5 27020 25266 27399 24445 26333.5 25926.5 29185.5 26013 23189 24186 25076.5 25124.5 24069 26518.5 48254 34215.5 27278.5 27077 25093 24237 24155.5 26864.5 27511.5 26019.5 27514.5 27907 26366 26917.5 28084.5 28540 26705 26862.5 15-Oxo-lipoxin A4 129177.5 109050 100685.5 182787.5 94128.5 106571 129981.5 143132 100109.5 82093.5 90348.5 136753.5 147919.5 137528 122763 109476 86562.5 116658 106280 142391 119823.5 147214 128330 137225 142543.5 138237 93778.5 103335.5 114722 150301 135276 115529 122414.5 125366 91215.5 141032 88082.5 130503 107798 94582 139081.5 140480 91054 122583.5 91148.5 85768.5 83547.5 150395 96086.5 86928.5 96534 153308.5 148698.5 84525 160023 175557.5 171632.5 183225 114426 165703.5 110733.5 124260 126227.5 116578 105098 107458.5 111845 103493.5 110925.5 106201.5 112042.5 104631.5 108314.5 Tetrahydrocorticosterone 73712 83532.5 85531 96485.5 73619.5 71444 73074 80080.5 74580 92324 93812 74715 90858.5 90703.5 70320.5 77218 79880 86949.5 82103 101799.5 76970.5 88137 93428 97376.5 93145.5 80401 81139 62055.5 79720.5 71889.5 91373.5 122841.5 82837.5 89008.5 83052.5 108724.5 82037 87646 99852 83329.5 112082 97180 104235.5 96844.5 86410 101661.5 103018.5 91374 86812 84015 92775 90198 92064 68732.5 77068.5 93745.5 95212 90676.5 95934 87317.5 94033.5 71027.5 77136.5 156090.5 112169.5 143803 119697 147930 126015 130489.5 122816 92196 138603.5 15-dehydro-prostaglandin E1(1-) 31899 28084 32940 33576.5 26172 30602.5 36340 33295 27355 25294 30418 28895 35373 33922.5 27711.5 29759.5 28207 29969.5 27861.5 35103 27434 34152 32359.5 37876 39142 31386.5 27626.5 26979.5 37013.5 37252 32794.5 30961 32977.5 32869 28321.5 33891 30958.5 32374.5 25793 25578 30752.5 35808.5 27642.5 30518.5 22925 23180 23491 33970.5 27660 26606.5 29846.5 33587 38608 26987 41464.5 40934 34279 38009 28975 38239 28206.5 31446 33214 30272.5 29226 27192 28914.5 28230.5 30343 29366.5 28153 26663 26367 a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid 29787 30178 35058 27083 30219 31489 34427 31413.5 30683 32772 28275.5 30454.5 34715.5 31748.5 29437 31223.5 30718.5 27776 29783.5 28864.5 29834 29646.5 26178 39835 30569 30313.5 30674 40727 32546.5 30367.5 29456 29599 30142.5 44717 27912 28442 26786 29115.5 28454 30393.5 27357.5 29175.5 30799 30218.5 29818.5 35358 28180.5 27950.5 32832 28455 32988 37186.5 28249 31403.5 34889 34431.5 29591 29735 30656.5 30831 30689 32398 34205 33729 35541 37297.5 36241 41445.5 34497.5 37400 36097 35358 38815 Prostaglandin D2 109416.5 107799.5 99024 119576 93422 96096 105054 120069.5 104556.5 94346.5 100112 110844 123086.5 117249 110263.5 96119.5 88581 107875 100110 117887.5 116883.5 119537 105786.5 96587.5 120054 106092.5 104775 97149.5 120134 112852 112604.5 114656 107520.5 110184 96841.5 113068.5 107528.5 110703.5 103463.5 105498.5 122895.5 114143 107154 110375 95791 91408 92545 123207.5 98201.5 92959 99075 107244 112752 87955.5 118189.5 120077 115232.5 124686.5 111611 113370 103590.5 104033.5 104482 135700.5 133161.5 139206.5 125993 130280.5 145886.5 133629 142681 133156.5 131171 C23:1 24789 18873.5 23440 27398 19799 16291 16631 15871 21508.5 17672 22887.5 19699 18319.5 19473 15068 25899.5 17063 18573.5 18165 21598.5 19888.5 23040 24606.5 23787 22182 24680 17190 17784 25668.5 22485.5 19719.5 19285 25596 21307.5 18872.5 23195 15677.5 17068 22762.5 18092 24814.5 27601.5 16708.5 15327 28146.5 18780.5 15168.5 16947.5 23533 21096.5 18346.5 17514 23799 14469.5 17472.5 19990.5 17277.5 18476.5 19745 18738.5 16369 18368.5 25225 19528.5 18914.5 17203 18472.5 18137 19183 16483.5 18271 16939 18235 4-Hydroxybenzyl isothiocyanate 4''''-acetylrhamnoside 47204.5 38565.5 40305 36040.5 39441 38868.5 44316 64611 55287 28753 69822 35516.5 48718 24911.5 32895.5 36344.5 36816 25547.5 40160 36051 28838 26702 37766.5 31108 93555.5 34042.5 27045 34686 43017.5 42512 62968 43268 43260.5 56662 44858 67914 29011 30209.5 29907 76027 71707.5 44953 53675.5 29457 60190 24314.5 36101 73534.5 30426 38965 48880 102689.5 30814.5 35965 109461.5 40079 64510 31452.5 48465.5 22927 33463.5 86933.5 57360 21605 21763 22177.5 21871 22234.5 21937.5 21975 21811 22031.5 22258.5 Prostaglandin D1 78581 79560.5 62730 70735.5 58895 64748 60814 66176.5 63836.5 66177 69557 66180 91960 79271.5 67060.5 73521 65372 68540 63138.5 75520 71402 70894.5 76692.5 61064.5 73175 73016 63797.5 58495.5 68393 64545 65724 83430.5 64128.5 68848 64551.5 67715.5 70555 65964 69186 70973 73916.5 71668.5 179052.5 74998 67157 175657.5 161465.5 67245.5 77459 69308 69268.5 64378 79081 59888.5 62278 72732 66231.5 69126.5 76693 65804 67395.5 61886 67076 115015.5 123509.5 112971 121554 114627 123519 112197.5 112813.5 104670 114532.5 MG(0:0/18:2(9Z,12Z)/0:0) 38207.5 34420 31634 48339 37150 32960.5 31277.5 30241 40838.5 31867 47730.5 36979.5 39067.5 31454 27160.5 29292 33572.5 28818.5 29247.5 37188 30422.5 30971 35272 29753 58985.5 40035.5 31950.5 26713.5 50973.5 30962.5 36963 27996 55648.5 32663.5 39646 66283.5 30502.5 51349.5 43855.5 48699.5 85308 74687.5 95342.5 38186.5 42351.5 85501.5 68889.5 37609 31604.5 33284 43728.5 34879 40007.5 24719 32341 40690.5 35933 34639.5 77238 26175.5 27050 32455 40898 25600 25024.5 25478 27481 26518 25621.5 23675 24540.5 24187.5 25764.5 C23:0 83556.5 87333 77384 121201 100016 72514.5 80724 70182.5 111588 78097.5 122779.5 98031.5 67077.5 74620.5 58296 115968.5 79548 67093 77131 83930 90861.5 81969 107400.5 60922.5 101319.5 96005 76702.5 70322.5 122149 75243 126701 71532 156487 74647.5 90656 120832 75315 105066 105096.5 92930 172822 145910.5 86900 77710 114431.5 103091 75579.5 78078 74419.5 84282 86729.5 71729 82184 67637 77848 78808.5 86900.5 73404 122690.5 77040 71636 76034 82956 69775.5 67018.5 66919 70013 63325 69255.5 64121 69134 63046 63425 2(R)-hydroxydocosanoic acid 61125 52329 66497 53004 53747.5 55103.5 53045 54789 56102.5 55752 59826 52273.5 55089 54276.5 52274 50061 52641 53497.5 52471 56450 55562 56504 57188 48304.5 55921 52375.5 51484 54375.5 58589.5 50683 54311 57322 55269 49665.5 55778 58415.5 52398.5 53082.5 55259 61265.5 58142.5 59769 60045 55238.5 61973.5 54790.5 54951.5 51784.5 59147 56269 57892.5 55088 55960.5 52338 52141.5 54404 63446 51338 63086.5 51088 54174 50847.5 55186 60153 62436 58158 63225.5 59682.5 60773 57243.5 59228.5 53024 56036 Leu-Leu-Leu 26258 23077.5 23473 24077 23968 24586 21875.5 22044.5 23038.5 24000.5 25171 23068 24232.5 23362 23195 23455.5 23585 22327.5 24421 23532 23585.5 23231.5 24137.5 22488.5 24351.5 26052.5 22812.5 21819.5 24724.5 24355 24082 21923.5 26561.5 23471.5 25449 27780 23997 24792 23611.5 24991.5 29036.5 31323 26257 25188.5 24928.5 23472.5 22375 25659.5 24394 23783 25295.5 24886 23844.5 23675.5 24294 26167 23854 23349.5 27044.5 21765.5 21848.5 23712 22337.5 24530.5 23348.5 25827.5 24364 24786.5 26099 25630 25356 23765.5 24127.5 {[(6E)-3-oxo-1,7-diphenylhepta-4,6-dien-1-yl]oxy}sulfonic acid 41022.5 40782.5 45471 39446 41225 39258.5 44459 38862 41739 37292 39318 41460 42777.5 42033 42532.5 39833 42460.5 40517.5 43046.5 39470.5 39912 38441.5 38137 49081.5 39496.5 39415 38793.5 40273 37884.5 41807.5 38861 38175 38645.5 40129.5 38019.5 37220.5 38639 43292.5 39869 41804.5 36909.5 36836.5 41912.5 41826 38874.5 39622 41494.5 39122.5 38837 42544 40732.5 39203 38832.5 37284.5 40078.5 37795.5 42966.5 42095.5 37420 40465.5 40615 43278 42031.5 50040 49862.5 53980 46685 52337 50830 53826 46225 45008 52301.5 N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole 34254.5 34857 39459.5 33863 36813 34329 39849.5 34862.5 35968 33961.5 32403 34842 35389.5 38079 39394.5 34471.5 38333.5 34421.5 38752.5 35481 33397.5 34102 31162 43404.5 36119.5 33838 34654 34942.5 33127 35791.5 32760.5 31242 31735.5 35377 31117 32814.5 33375 35992 34662.5 36805 31538.5 32705 37363 36489.5 37107 36006 33268.5 34033.5 35396.5 35056 37129.5 34797 34678 31918 35307.5 32996 37254 35391 32808.5 35090.5 35912 39373 36901 42170 43627 45669 43027.5 49027 43664 46329 42773 39463 44820.5 C24:5 26581 40208.5 32207 32408.5 27987 39507.5 32705.5 40497 30011 35395.5 32586 30783 29899.5 33758.5 33145 30002.5 29715 31938 30212.5 35031.5 55213 41538 50605.5 28875 28597.5 28836.5 29894 28630 28066 31399 28734.5 41551 27242.5 34114.5 31038 31181 42523 29464 31911 26025 32222 29265.5 38225 30606.5 30664.5 35803 39682.5 29529.5 36763.5 45519 26695.5 32688 33493 38517 32991 30547.5 30156 34928.5 39610 37656 30548.5 30670 34854 69631.5 78002 49117.5 66736 58342.5 71594 52418.5 58656 61373.5 60573.5 Capecitabine 21355.5 21736.5 22360.5 21086.5 22141.5 23012.5 22358 22843 21967.5 21560.5 21594.5 23735.5 21886.5 22691.5 23105 21588.5 21737 22520 22493 21260 22226 22304 21795 22430 21181.5 21899.5 21308.5 23563 22173 22152.5 21193 22010.5 21883 22947 21368.5 25362.5 39666 23221.5 22295.5 20957 21749.5 21638.5 21719.5 23074 22484 21963 21434.5 22228.5 21243.5 22153.5 22290 21959.5 22907 22010 21664.5 23237 23726 21925 22320.5 23899 21581.5 23313 22182.5 21768 21549.5 22034 21735 22408 21218.5 21516 21340 22190.5 20985 6-(5-carboxy-2-hydroxy-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 17441 16706.5 16854 15005 17416 17098 16655.5 16612 17649.5 17790 15170.5 16161 19104.5 17330.5 17311.5 16046.5 16782.5 16889 17501 16362 16839 17739 15602.5 23962 15883 16746 16545.5 20310.5 17602 17693 17627.5 15549.5 17731.5 17373 15873 16732 16661 16491 15998 18437.5 15665.5 15472 16065 18432.5 16412 15930.5 16809.5 17252.5 15357.5 15165 15594.5 15684 16512 17934 18602.5 16015.5 16127 17411 16713.5 17408.5 19815.5 17656 17995.5 16260 15857 16193.5 15475 16486.5 16012.5 16153.5 16534.5 16552 15986.5 Gibberellin A59 82790 78428.5 107537 70681 144735 102679 79374 98126 75029 88919 71777.5 66308 74301.5 93647 78821 92648 84569.5 78459 88265.5 74746.5 69426 72338.5 75945 166066 84684 100878 80727.5 146672.5 86895.5 84173.5 109791 80100.5 80927.5 74442 75053 70493.5 73366 86845.5 74758.5 68187.5 69563.5 65813 75617.5 74343.5 78609.5 62545 105138.5 73417.5 81319.5 69282.5 84373.5 76651.5 69467 72151 111620.5 75631 67963.5 82866 72905.5 90608 84269.5 77283 87381 68495.5 78534 65696.5 71645.5 84894.5 70900.5 72386.5 70282.5 72146 81224 Linocinnamarin 82790 78428.5 107537 70681 144735 102679 79374 98126 75029 88919 71777.5 66308 74301.5 93647 78821 92648 84569.5 78459 88265.5 74746.5 69426 72338.5 75945 166066 84684 100878 80727.5 146672.5 86895.5 84173.5 109791 80100.5 80927.5 74442 75053 70493.5 73366 86845.5 74758.5 68187.5 69563.5 65813 75617.5 74343.5 78609.5 62545 105138.5 73417.5 81319.5 69282.5 84373.5 76651.5 69467 72151 111620.5 75631 67963.5 82866 72905.5 90608 84269.5 77283 87381 68495.5 78534 65696.5 71645.5 84894.5 70900.5 72386.5 70282.5 72146 81224 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 47741.5 48757.5 48504.5 40831.5 61529.5 48243 47112 47254.5 44203 49206 41439 50922.5 42786 50429.5 45635 49412 44281.5 46021.5 48057 46365 42572 44780.5 42961 69647.5 45276 49598 42866 60527 46442 51397 52153.5 44376.5 49577 48656 43343 42632 51527 48142.5 42838 42862.5 43752 40443.5 43627.5 42743 45386.5 39779.5 50912.5 44577 49681 43040.5 47479 44997.5 41033.5 45248.5 58205 47872 45732 43963.5 42646.5 90766 57552 44015 44161.5 44247 43951.5 42663.5 41695.5 46405.5 42277 46175 40985.5 43996 44879 C24:4 29473.5 38388 28472 35634 30013.5 27511 26067 37823 29926.5 34358.5 31933.5 31713.5 32045.5 32639.5 38409.5 33080 32094 31097 29046.5 39330.5 32606 36665.5 40823.5 26762.5 29565.5 28170 34963.5 28381.5 28511.5 29033.5 33584 41277 27469 27864 29762 32446.5 31372 35322 38194 30188 39816 32454 43937 39349.5 34488.5 31025.5 45013.5 32886.5 41646 45110.5 30899.5 37221.5 36853.5 29272.5 29694 30556.5 37669 36203 39439 37646 29765 28401 29076.5 52688 57280 40320 53989 46705.5 55880.5 46260 49600.5 46929.5 50512 5-Hydroxyomeprazole 426566 29365.5 29434.5 29126.5 29814 29705.5 29219 29132 29558 32138 28638.5 28880.5 29940.5 53924.5 32297.5 29262 31926.5 29955 62885.5 29405.5 132504.5 32038 28800.5 34079.5 30782 29593 29386.5 30125 29968.5 30158.5 31865 29030.5 29374 29523.5 29300.5 28983 28806 29128.5 28831.5 29371 28928.5 29461.5 43659 36150 29040 167140 29601 29531.5 38448.5 28607 30809.5 30777 29797 41855 29317.5 29312 28881.5 29535.5 28734 35768 29162.5 30245.5 29477.5 29333.5 29312 29708.5 29306 29694 29317.5 29478.5 29336.5 29931 29478 De-O-methylsimmondsin 84176.5 46539.5 56594 43048 65211 53515 47275.5 53131 49995.5 47997 43577 41743 42499.5 51309 59948 59170.5 46352.5 52764 58778.5 42589 59457.5 40712.5 45775.5 60220 55351 52844.5 53182.5 79505 49650.5 49872.5 61866.5 43681 54097.5 41959.5 47122 47295.5 41115.5 44715.5 47628 54179.5 43755.5 41535.5 51876.5 45248.5 53578 64407 49518.5 43881 46536 44914.5 57387.5 50136 46228 41091.5 52014 42584 38327 46407.5 43229.5 49929 43020 54811.5 60662.5 56963.5 51328 51760 56723 54238.5 47759 48724.5 51547 58617.5 53257.5 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one 51140 49861.5 29577 38008 29730.5 53322 29461 31763.5 45060 87258.5 27934 43513.5 38608 32336.5 44313 41256.5 42219 28706 54797 54079 38696.5 39639.5 32860.5 101417 27161 36746.5 36428 30883.5 36301.5 35171 39362.5 30402 47396 30662 35047.5 27066.5 42825 38947 26941 33924 29676.5 37689 32165 29950.5 43661 37050 27281 44249 51675 27849 42725.5 41669.5 46582 30066.5 28087.5 40197.5 41003 33441 47505.5 35969 29649.5 29448.5 28679.5 25702.5 25764.5 25701.5 25404.5 24299.5 24768.5 24682 24759.5 26972.5 26662 3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid 51140 49861.5 29577 38008 29730.5 53322 29461 31763.5 45060 87258.5 27934 43513.5 38608 32336.5 44313 41256.5 42219 28706 54797 54079 38696.5 39639.5 32860.5 101417 27161 36746.5 36428 30883.5 36301.5 35171 39362.5 30402 47396 30662 35047.5 27066.5 42825 38947 26941 33924 29676.5 37689 32165 29950.5 43661 37050 27281 44249 51675 27849 42725.5 41669.5 46582 30066.5 28087.5 40197.5 41003 33441 47505.5 35969 29649.5 29448.5 28679.5 25702.5 25764.5 25701.5 25404.5 24299.5 24768.5 24682 24759.5 26972.5 26662 Gibberellin A93 61437.5 36816 54117.5 36081.5 44513 42742.5 38131 44789.5 35975.5 37872 32752 41611 39603 39016.5 51098.5 52185 36308.5 39612 42481.5 33988.5 40986 36927.5 42066 45119 39775 40059 38207 50031.5 36436 43822.5 42499.5 36823 39061.5 35791.5 37518.5 37032.5 36795 37759.5 35051 41039 35339 37739.5 36378 37727 36507 48270.5 44079.5 38544 36676 33175 38964 38281.5 36265.5 36793 40979 40686.5 39096 37405 36823 37622.5 36307.5 41594.5 40625.5 36492.5 36542.5 36701.5 37009.5 36157 36488 36498 36541.5 37942.5 35936 Sphalleroside A 61437.5 36816 54117.5 36081.5 44513 42742.5 38131 44789.5 35975.5 37872 32752 41611 39603 39016.5 51098.5 52185 36308.5 39612 42481.5 33988.5 40986 36927.5 42066 45119 39775 40059 38207 50031.5 36436 43822.5 42499.5 36823 39061.5 35791.5 37518.5 37032.5 36795 37759.5 35051 41039 35339 37739.5 36378 37727 36507 48270.5 44079.5 38544 36676 33175 38964 38281.5 36265.5 36793 40979 40686.5 39096 37405 36823 37622.5 36307.5 41594.5 40625.5 36492.5 36542.5 36701.5 37009.5 36157 36488 36498 36541.5 37942.5 35936 Cortisol 60852.5 67965.5 61716.5 66776 58660 63004.5 64048.5 162197.5 63122.5 69821 68852 66513.5 65215 67692.5 166179.5 61579.5 62391.5 66692 60292 67164 64847 84063 89429.5 56517.5 66900 57888 72069 61099.5 67125 64412 74540 73402 66575 61798 65273.5 81526.5 67951 60293 66511.5 68336 79191.5 65851.5 67974 73013 63676 67665 75297 93853 69654 75110.5 63053.5 81807 72722 54394.5 63352.5 447050 94736.5 68468.5 68371.5 66897 67858.5 56189.5 60602 182917.5 168275 170565 170548 194365.5 149033.5 192815.5 163322 161884.5 182846.5 C24:3 19169.5 20903.5 17543.5 23868 22754.5 17202 15506 21862.5 19205.5 20836 23669 18012.5 16325.5 19469 21399.5 21336.5 18415 20301.5 17142 22579.5 20508.5 20408.5 23743.5 16633.5 21901.5 20177 20578 16099 20156.5 17521 20673.5 18703 19273 18061.5 18789 23067.5 19145.5 23169 28725.5 22567.5 30223.5 24373 20507.5 20245.5 24487.5 20558.5 20966 18792.5 20200 22378 18801.5 19158.5 20673.5 14291 17713.5 24630.5 21183 18098.5 24225 20029 16585 18429.5 16532 17108.5 17445.5 15804.5 17780 16881.5 17434.5 16685 17557.5 16644 16361 5-(4''-Hydroxyphenyl)-gamma-valerolactone-4''-O-glucuronide 86871 113933.5 81335 92616 81331.5 82521 109718.5 268815 91693 97845 91644 80026 87392 110151.5 380080.5 97162 85850 90983 88315.5 99832 92129.5 135052.5 113078 77614 89701 78907.5 101301 159934 102466 93391.5 150034.5 112023.5 89661.5 81430 93115.5 159117.5 101768.5 84718.5 88471 93121 156454 117754.5 99197.5 118031.5 85953 111286.5 96841 137936 109195.5 96888.5 89902.5 96018.5 96892.5 78204.5 116379.5 457732.5 195290.5 98758 103370.5 88358 95666.5 82255 105492.5 207447.5 197804 242259.5 204560.5 165108 179716 201972.5 187201 181594.5 179804 Fludarabine 12355.5 12251 13299 13103 12492 12955.5 12522 12590.5 24979 13775 11994 11382 12073.5 12426.5 12312.5 20759.5 12038.5 12145 12857.5 12652.5 14190 11772.5 11780.5 13059.5 12537.5 12076 12789 13178 12182.5 14129.5 39681 12286.5 12852 12096 11769.5 12346 11748 12011 12251 13269 12003.5 11668 23472.5 11683 11966 33627.5 25726.5 11709.5 12607.5 12306.5 12595 11910 11792.5 36028 13563 11799.5 11752 12698 11658.5 12897.5 12687.5 12207 12228.5 11217.5 10912.5 11026 11876 11758 11440 11289 11199.5 11657.5 11140 Amoxicillin 14561 14883 15437.5 14145.5 14447.5 15816.5 14963 15781 15669.5 13915.5 14039 14535 14757.5 14879.5 17595.5 15261 14171 14099 14537 15510 14428 15051.5 14409 15915.5 15347 15244.5 15422 15955 15216.5 15939.5 15720 14396 14154 14039 14839 14312 14485 14793 14867.5 15187 13811.5 16554.5 16523 16149 14886.5 17253 16997.5 15092.5 15095.5 14314.5 15556.5 15572.5 14701 14106 15861.5 15453 14324 14347.5 14844 14843.5 14767.5 16826 14809.5 16528.5 14627.5 16856.5 16343.5 15903.5 16091.5 15841 16288 16929.5 16599.5 {6-hydroxy-3-[3-(3-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid 15571.5 15190.5 15571 13912.5 14621 16215.5 14489 15450 14950 17652 14075.5 13650 16342.5 14218 14327 14250.5 15371 18273.5 14210 16736 15850.5 15770 13753 46955 14651.5 16962.5 13756.5 18553 14790 17125.5 17242 15557 14355.5 15658 12651.5 14126 13274.5 16783 13922 13800 13456 14580.5 14266 16324 16833.5 14192.5 16651 15667.5 15544 15037.5 13897.5 16026 15159.5 19087 15456.5 16124.5 15455 16263.5 13835 19579.5 15684.5 15893 15990 20579.5 23097 25143.5 20819.5 21998 17265.5 19980 22109.5 20601 17574 Phosphoribosyl formamidocarboxamide 16067.5 17379 17156 15756 16270.5 16356.5 18063.5 15715 19901.5 32339 14696 15769.5 18258 16173 16358 17456 16214.5 16345.5 16034.5 16189 16735.5 17919 14764 23796 17034 17157.5 15213 18919 16862.5 17551.5 20983 15373.5 15790.5 16159 15320.5 15311 15641 16132.5 16036.5 16418.5 14921 15679.5 19940.5 15444 15642.5 22229.5 21188 16213 14863.5 15382 14895 16155 16889 22839 16857.5 16691.5 15895 17731.5 16312 16458 16863 15798.5 18891 17887 18148.5 18723.5 17983.5 18626.5 16944 17825.5 17694 18010.5 17303.5 6-[4-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 16067.5 17379 17156 15756 16270.5 16356.5 18063.5 15715 19901.5 32339 14696 15769.5 18258 16173 16358 17456 16214.5 16345.5 16034.5 16189 16735.5 17919 14764 23796 17034 17157.5 15213 18919 16862.5 17551.5 20983 15373.5 15790.5 16159 15320.5 15311 15641 16132.5 16036.5 16418.5 14921 15679.5 19940.5 15444 15642.5 22229.5 21188 16213 14863.5 15382 14895 16155 16889 22839 16857.5 16691.5 15895 17731.5 16312 16458 16863 15798.5 18891 17887 18148.5 18723.5 17983.5 18626.5 16944 17825.5 17694 18010.5 17303.5 20-Carboxy-leukotriene B4 92789.5 105808.5 89860.5 106927.5 86791 92106.5 142334 188899 94135 88549.5 89020.5 97126.5 99162 101228.5 124382.5 91329.5 89221 94181.5 97635.5 97694 95162.5 120216 111858.5 99107.5 95720 91506 86485 96171.5 94391 101466 99530 110989 96754 93158.5 87067 97887.5 90363.5 94194.5 85608.5 83794.5 98426.5 94476 94104 109639 87474 89858.5 90634 113458 91257 93575.5 90235.5 102569 93347 85681 108061.5 245229 131910 120112 129744.5 101864.5 92036.5 103077.5 96658 182546 235443.5 157945.5 197994.5 207305 178878.5 160947.5 206383 205822 197944.5 C24:1 96548.5 94570.5 108645.5 90676.5 89309 90419 101296 119442 86497 116854 126644.5 99823.5 102504 95558 96018.5 92293.5 93236.5 102344 88350.5 110487 91073.5 143523 105486.5 82289.5 85819.5 98725.5 101931 101140.5 91901 93290.5 104101 106772 79928.5 92943 99916.5 86051.5 95715 82738 96431.5 96743 95639.5 102912 128009 103498.5 109091.5 87281.5 111014.5 85295 109575.5 111668 100453.5 93100 111988.5 84853 101001.5 94116 118339 100240.5 124742 117547 101280 93224.5 98168.5 90533.5 91179.5 78397 91542.5 83086 97739.5 81885 87529.5 82897 93943 5''-Hydroxymethyl meloxicam 16313.5 16884.5 18611 16299 16489 17295 16267 17624.5 17043.5 17268.5 15376.5 14854 17697.5 16753 15503.5 16251 17317.5 16873 16313 15398.5 16429 15096.5 16812 16180.5 17566.5 16680.5 18113.5 20801.5 17286 14993.5 17930 15313 15523.5 15814 15487 16473.5 14882 15639.5 16635.5 16291.5 15923.5 16382 15975 15716.5 17390 18185.5 16021.5 15540 16903 16510.5 17555.5 17342 15226.5 17592.5 16401 16117 15068.5 17917 16401 17170 16216.5 17827 16910.5 14612 15772 14140 14055.5 15479.5 14314.5 14270.5 13849.5 14669 14831 Piperundecalidine 28440 28962 27504 29264.5 27051.5 27239.5 33933.5 36819 27906.5 27715 28182 30003 28764 31563.5 33767.5 29755.5 27866.5 28095.5 29005.5 30549 29310.5 34030 33224.5 28109 27657.5 26694.5 30849.5 26727.5 27718.5 29938 28345.5 30060.5 27419 29623.5 27064.5 27725 29433 27306 28519 26124 27885 27637.5 29970 28723 26923.5 29869.5 28830.5 28956 28446 29918 27273 29497.5 29803.5 26659 29415.5 35763.5 32599.5 31236.5 31429.5 30272 29713 28525 28384.5 42572.5 43545.5 39298 41036.5 42129.5 41203 38860.5 42227.5 41371.5 41347 12alpha-Hydroxyerosone 26209.5 21547.5 74510 23874.5 22690.5 22234.5 23960.5 26317 24852 21918 22432.5 20797 42732 21979 46409.5 23575 21111.5 22242.5 22841.5 23426 21791 24651.5 23801.5 25704.5 24028.5 24522 23296.5 32198 23883 22807.5 24196.5 22213 22997.5 22952.5 22348.5 26106 21085 24182 25174 24071 23809 25046 20334.5 24014.5 20847.5 21710 21894 24110 23133 22263.5 23370 23875 22744.5 48355 24895 23607 22502 24859 23075.5 23669 67589 25050 24236 24796.5 24090.5 28129 28586.5 21115.5 20818.5 24954.5 23437 31273 20529 7-hydroxy-6-methoxy-3-(2,3,5-trihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 26209.5 21547.5 74510 23874.5 22690.5 22234.5 23960.5 26317 24852 21918 22432.5 20797 42732 21979 46409.5 23575 21111.5 22242.5 22841.5 23426 21791 24651.5 23801.5 25704.5 24028.5 24522 23296.5 32198 23883 22807.5 24196.5 22213 22997.5 22952.5 22348.5 26106 21085 24182 25174 24071 23809 25046 20334.5 24014.5 20847.5 21710 21894 24110 23133 22263.5 23370 23875 22744.5 48355 24895 23607 22502 24859 23075.5 23669 67589 25050 24236 24796.5 24090.5 28129 28586.5 21115.5 20818.5 24954.5 23437 31273 20529 Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 42656 30222.5 32196 31481 34739.5 33246.5 40646.5 30414.5 32880.5 29961 39106.5 33237 31607.5 34660 31545.5 33381.5 30032.5 30188.5 33112.5 34285 33019.5 42147 34941 33775.5 33917.5 41999 49226.5 40385 50623 38891 40091.5 37528.5 45578.5 37954 49464 62725 43767 43120.5 50960.5 41315.5 59288.5 51189 36586.5 31763 33632 33058 32878.5 37012 30877.5 31688 37124.5 36813.5 31513 30707 39921 33891.5 35184.5 32818.5 33114 33405.5 29052 34901 35726.5 31119 29893.5 31658 31357.5 31132 31804 31112.5 30811 33013 31202 Dehydroepiandrosterone sulfate 1302064.5 372733 392885 528423.5 752398.5 482320.5 981923.5 438322.5 613768 324093.5 1214311 662017.5 296036.5 627741 359392.5 583900.5 452777.5 323679.5 444911 537151 628645 787135.5 559262 453795 715742.5 1109084 1252595.5 826394 1209988.5 550102.5 444494 519554.5 884651 717454.5 1132735 2370721 507425 662665.5 1928863 855802.5 1827167.5 1847751 285716 267882.5 553170 283159.5 540886.5 963076 438508.5 527012 789809 750499 462240.5 534069 842814 609923.5 526944 393596.5 619465 318618 298667 571066 527997 231806.5 234364.5 232906.5 232964.5 233365.5 233092.5 233044.5 232954.5 233355.5 232411 19-Hydroxy-PGE2 132837 84459 82703 90859 92395.5 84026 114823 107991 91772.5 78085.5 119638.5 94662 82167.5 103154 102149 94723.5 84330 81773 84542.5 95426 111599.5 113747 100138.5 83258.5 101483.5 118976 126656 102142.5 128323 95753 90104 98860 116568.5 107033 113431 207823.5 93845 96466.5 173710 107993 172673.5 180449.5 89524.5 82213 86337.5 84034.5 86646.5 124870 89051.5 88419 98733.5 105078.5 88638.5 84623 101717.5 113672 95914 92467.5 98372.5 83116.5 78882.5 89257 87032.5 124449.5 113413.5 109219.5 108665 107222.5 115410.5 106816 107416 110896 116664 Perindopril 91536 63463.5 57195 67527.5 61934 66226.5 84029 76510 60271 62167.5 89110.5 75204.5 60240.5 78134.5 65616 69082 63538 60622 53865 82277.5 82864.5 92416 84449.5 58192 64492 75915.5 93880 63226.5 82945 68139.5 62786 90249.5 74371.5 71879.5 80946 132366.5 73895 60069 119147 69155.5 106432 113102 87782.5 64384 63835 78218.5 76193 75274 74583.5 77574.5 73209.5 74166.5 71221.5 60654.5 70208.5 68429 84746 72877 88242 72586.5 66460.5 66394 60050 86785 84637 73883.5 75560.5 74923.5 83895 71113.5 76328.5 74490 84434.5 Lornoxicam 10852 11118.5 11942.5 10334.5 12544 13086.5 12450 12155 13042.5 10499.5 10959 10469 10863 11396.5 10878.5 12081.5 13269 11018 12101 10788 12130.5 10318 12714.5 10909.5 12310 12423.5 13652 12870.5 12193 10979 12943 10661 13365 9969 10968 13959.5 10732 10938 12529.5 13813.5 13142 11917 11045.5 10226 12900.5 11962.5 10791.5 11666.5 10881 12118 13512.5 12547 12578.5 12605.5 13467.5 10362.5 10717.5 10766.5 10688.5 10510.5 12446.5 13830.5 13190 8554 8567.5 9043.5 9024 9690 8989.5 8615 8688 8946.5 8700.5 N-Methyl-14-O-demethylepiporphyroxine 24971 23292 24233.5 23885 22789.5 23123.5 27594 24408 25543.5 22018 21649 22255 24259.5 24000.5 24299.5 23078.5 25622 24583.5 25337.5 26480 25350.5 29305 25882.5 25047.5 24946.5 25881 25705.5 25548 26635 24666 23886.5 26538.5 24118.5 25683.5 23655 27489 25076.5 22108.5 26046.5 24349 25931.5 26602.5 30496.5 30778.5 23743.5 26669 25224 25373 23834 22379 27808 29791 26361.5 24332.5 26743 27639.5 25619 27439 27461.5 25545.5 24052 26967 26322.5 23754 21064.5 21130.5 22837 22397 21903.5 22861.5 21223 22674 23597.5 Isradipine 19727 21376 20005.5 21381.5 20380 19511 22557 23247 20968 20730.5 21050.5 20975 22525.5 23476.5 22233.5 22228.5 23009 22573 19612.5 21737 20550 22917 23665.5 21539 19663 21121 21345.5 21366 22528 21012 22031 25044.5 21813 26876 20339 22003 21836.5 20680.5 22267.5 20287 21919.5 20369 26135.5 32254.5 18980.5 21135.5 25879.5 21135 20291 19638.5 21353.5 22394 21793 20696.5 20968 20473 21842 21628.5 25091 22314 19630 20080 21551 19516 18557 18512 19237.5 19884 18996 19482 18741.5 20330 20913.5 6-[5-(2-carboxy-2-oxoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 14946.5 14819.5 15486.5 13554.5 15146.5 15433 14844 15190 15784.5 13858.5 13688.5 13962 14456 14876 15457.5 15930.5 14912.5 14960 14672 13819 15385.5 14420.5 13632 16150.5 14586.5 15026 14865.5 17856 14720.5 15475 15412 13951 13157 14039.5 13909 15457.5 14441.5 14909 14309 14710.5 14636.5 15167.5 14826 15202 14050.5 14633.5 15803 14792 15250.5 14484.5 14979.5 14968 14477.5 15006 15790 15020 15238.5 14535 13332.5 14321.5 14277 16262 14920 13696.5 13818 13603.5 13619 13453.5 13752 13621 13648.5 13694.5 14153 Pebrellin 19532.5 27048 20382.5 19078.5 20015 21096 20072.5 18433.5 20001 17955.5 17604 19054.5 19307.5 19734.5 21788 18388.5 19612.5 21104 18374.5 22601 20189.5 24007 20386.5 24798 18687 20457.5 19716 19869 21586 21270.5 19344.5 19174.5 18488 19364.5 17777 19703 20548 19336.5 18052.5 18292 18049.5 20246.5 18442 21014.5 16902.5 20578 18597 20521 19380.5 17374.5 18107 18812 20523.5 17760.5 20847 20051 24653 24047.5 20875.5 18402 20181.5 21194.5 20739.5 18377 16988.5 18489.5 17495 18304.5 16886.5 17846 18317.5 19049.5 18379 Cis-5-Caffeoylquinic acid 19532.5 27048 20382.5 19078.5 20015 21096 20072.5 18433.5 20001 17955.5 17604 19054.5 19307.5 19734.5 21788 18388.5 19612.5 21104 18374.5 22601 20189.5 24007 20386.5 24798 18687 20457.5 19716 19869 21586 21270.5 19344.5 19174.5 18488 19364.5 17777 19703 20548 19336.5 18052.5 18292 18049.5 20246.5 18442 21014.5 16902.5 20578 18597 20521 19380.5 17374.5 18107 18812 20523.5 17760.5 20847 20051 24653 24047.5 20875.5 18402 20181.5 21194.5 20739.5 18377 16988.5 18489.5 17495 18304.5 16886.5 17846 18317.5 19049.5 18379 Carissanol 32821 38967 34654 35393.5 32431.5 37034 39202 253446 35955.5 42183 34170.5 34211 34440 46136.5 77321.5 34933.5 33920 34443.5 34045.5 43630.5 33007.5 60255.5 39436.5 34558.5 30469 32836.5 35061 41479 35491.5 38541.5 57609.5 39295.5 37931 37888.5 40171 39532 39446.5 35982.5 36793.5 34886.5 39933.5 39988.5 55898 44302.5 32346.5 66518 54932.5 48057.5 38382 35028.5 38419 33971.5 37944.5 37937.5 37582 185309.5 304364.5 37008 37290.5 37324.5 38492.5 35059.5 47129 31661 32538.5 31718.5 31494 31629.5 32963 31871 31616 32432 33678 xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 32821 38967 34654 35393.5 32431.5 37034 39202 253446 35955.5 42183 34170.5 34211 34440 46136.5 77321.5 34933.5 33920 34443.5 34045.5 43630.5 33007.5 60255.5 39436.5 34558.5 30469 32836.5 35061 41479 35491.5 38541.5 57609.5 39295.5 37931 37888.5 40171 39532 39446.5 35982.5 36793.5 34886.5 39933.5 39988.5 55898 44302.5 32346.5 66518 54932.5 48057.5 38382 35028.5 38419 33971.5 37944.5 37937.5 37582 185309.5 304364.5 37008 37290.5 37324.5 38492.5 35059.5 47129 31661 32538.5 31718.5 31494 31629.5 32963 31871 31616 32432 33678 Resolvin D1 35429.5 34577 32717.5 36347 34520.5 33995 37256 39927.5 34761 35346.5 35568.5 34696.5 38136.5 36219.5 39118.5 33319.5 36551.5 32456.5 31937.5 34755.5 38275.5 38851.5 38488 33840.5 34485.5 39615 35773 32773 37256 35053 38519 36002.5 36105.5 39999.5 43488 41696 63803.5 42806.5 58320.5 41823.5 49533.5 44032.5 36492 35701 36640 33773 34900.5 37238.5 35214.5 38294.5 48326 36252.5 39249.5 35004.5 37756.5 44754 41887 36618 37246 33226 32708 33397 35928.5 55461.5 57593 54647 54121.5 52257 55636.5 56128 56886.5 53000 52987.5 MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 63112 79843.5 75260.5 77832 69095.5 64442.5 60899 124285.5 56892 89584.5 84420 74168.5 75491 82660.5 62817 65916 91551.5 98332 87510.5 110514.5 130663.5 74958.5 125199.5 97160 62284.5 64363 72715.5 60616.5 72287 65101.5 127700 132926.5 97856 97000.5 103959.5 79608 93527.5 93984.5 117817 73778 91978 87323 95632 84358.5 69964 84649 128349.5 62254.5 76311 77690.5 71793.5 72694.5 81222 61979.5 64477.5 63053 80349.5 78876 93184.5 91940.5 78100 60062 74144 84387 65407.5 173049 81030.5 92491 92209.5 91974 93870 74226 100026 Allolithocholic acid 181399.5 199917 243024.5 168222 173364 192720 178422 433373 180668 197092 189168 168037 160307 166621.5 168539 179202 367864 179204 175142.5 190657 212490.5 177015.5 182709.5 319829 177184 166167 170312.5 203612.5 177640.5 202846 171751 175174.5 186177.5 204466 204343 174302 174787 180126.5 197117 228069.5 176905 201933.5 167740.5 155941.5 188056 953730.5 169099 198718 169297 188321.5 171503.5 168634.5 159736 227151 168220 170398 179338.5 898865 191640 160931 176748 189296 200522 346500.5 340995.5 283800 299165 246401 302537.5 280014.5 288301.5 282146.5 271398 Famprofazone 15249.5 13746.5 14896.5 16065.5 13877 15108.5 14438 17608 14717 15216.5 17283.5 15449.5 15692 14942 14547 17022 15727 15495 16593 17955 18309 17231.5 17471 15518 13813 13962 16033.5 15011.5 16899 14702 16996 19480.5 17788 17357.5 17633 14575 18447.5 16372 18056 17391 16384 17327 14803.5 15954.5 13827 17452 16380.5 15262.5 15899 16381 16513 16275.5 17216.5 16185.5 13744.5 16561.5 15764 16095.5 17893.5 17003 14419.5 14320.5 14960.5 19983 20016 18189.5 18512.5 17193.5 19615.5 18449.5 18771 17764.5 16722 6-Methylthiopurine 5''-monophosphate ribonucleotide 16014.5 15387.5 16076.5 15896 18268 16598.5 16252.5 16088 16321 15743 16856.5 16231.5 17325 16232.5 15737.5 16603.5 15914.5 16404.5 17473.5 16436 17454 15950 15985.5 17411.5 16264 16657 16258.5 17404 16470 16388.5 17281 16450.5 16357.5 15655 15301.5 16232.5 15543.5 15459.5 15548.5 17247 15656.5 15644 14545 16121.5 15693.5 16633 15897.5 17232 16116.5 16365.5 16393.5 17009 16696 16134 16464.5 16533 16901.5 17590.5 15854 15841.5 16096.5 18606.5 17594 28250 31307 31523 28621 29931.5 29956 36267 34320 35692 28589 MG(0:0/20:4(8Z,11Z,14Z,17Z)/0:0) 76378 77441.5 75472 87500.5 105820.5 78327 71739 68163 81761.5 69046.5 84030.5 69182.5 88001 75544 64104.5 71958.5 81638.5 67968.5 72754 102090 76329 67410.5 80709 69353.5 96740 86041.5 80494 57090.5 74126.5 75288 78427.5 71677.5 85910 70388 89166.5 111363 69153 95018 107662 100934.5 121778 111533 68476 64336 92130.5 75030 72822 91462.5 71183 75935.5 86831 82245 85597 62990.5 71615 91693 85366 78870 79870 59700.5 67388.5 69909.5 70847.5 152004 99400.5 305538.5 145188.5 152435.5 139516 157249 161113.5 121177.5 160180.5 3,‚Äã4-‚ÄãDimethyl-‚Äã5-‚Äãpentyl-2-‚Äãfurantridecanoic acid 30662 29721 30800.5 28329.5 32159 31359.5 27561 34801 27758 30709 29910.5 29222.5 28133 28265.5 28239.5 30519.5 35519 29015 29226 30236 28817.5 29868 30515.5 32634.5 31003.5 29976.5 26932.5 28235 30426.5 28292 28083.5 31853.5 29263 29924.5 30360 31835.5 27465 31182 34453.5 36544.5 35108.5 33694.5 37286.5 29737.5 35124.5 52561.5 29600 34174 30753.5 30464.5 32749 32476.5 30570 31438 29079.5 35836 34454 65091.5 31089.5 28901 27137 30809.5 30377 32165.5 31139.5 36734 29937 29689 29616.5 32293 30624 29499 30044.5 MG(0:0/18:0/0:0) 30662 29721 30800.5 28329.5 32159 31359.5 27561 34801 27758 30709 29910.5 29222.5 28133 28265.5 28239.5 30519.5 35519 29015 29226 30236 28817.5 29868 30515.5 32634.5 31003.5 29976.5 26932.5 28235 30426.5 28292 28083.5 31853.5 29263 29924.5 30360 31835.5 27465 31182 34453.5 36544.5 35108.5 33694.5 37286.5 29737.5 35124.5 52561.5 29600 34174 30753.5 30464.5 32749 32476.5 30570 31438 29079.5 35836 34454 65091.5 31089.5 28901 27137 30809.5 30377 32165.5 31139.5 36734 29937 29689 29616.5 32293 30624 29499 30044.5 2-({[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid 8586 8273 9560.5 8175.5 8901 8677.5 8536.5 10079 9230 12315.5 9177.5 8475.5 9016.5 8474.5 10840.5 9001.5 9242 9093.5 8826 9442.5 8900 8685.5 8571 10791 9291 9169 9142.5 10063.5 8003.5 9241.5 9328.5 9166.5 8597 8816 8216.5 10417 8232.5 9083 9288 9962 8545.5 9048.5 7848 8370.5 8948.5 9193 9336 9271 8971.5 9048.5 9267.5 8977 9334.5 10193 8954 9495.5 10132.5 9068 9496 8510 9617.5 9672.5 8721 9457.5 8951.5 9675 9407 9147 8652 9196 9208.5 9454 9602.5 Chondroitin 63078 53778.5 55976 51747.5 57643 55901.5 58243 73564 63869 51390 71430.5 54562 61171 47235 57491.5 59233 57667 47386 57543 54566.5 52152 50192.5 57019.5 90418 75875 50628.5 51406 56063 62769 61385 65872.5 54650 55061 75963.5 58585.5 92015 51105.5 58754.5 53854 78580.5 70508.5 65841.5 51540.5 48203 67327 54242.5 47635 60191.5 59123.5 58817.5 66849 83867 92352 55340.5 95405 58047.5 61328.5 52026.5 61690 46770.5 52533 76625.5 67632.5 44938 47167 47006.5 49059 49177 44203.5 45225 45185 45962 50790.5 Sphingosine 1-phosphate 43645.5 45692 45742.5 44914.5 40373.5 42613 44533 41648.5 50912.5 49457 48593.5 38004 50750.5 42415.5 38613.5 48103.5 43317 52583 50738.5 47606 55109 54428.5 50113.5 38768.5 48304.5 48016.5 48888 52804.5 55677.5 43950 49794.5 49778.5 50884 50584.5 46805.5 46732.5 54401.5 50522.5 46280.5 53043.5 43817 45252.5 38453 47518 40077.5 41242.5 39214 45388 47625 42736 45748.5 46496 47530.5 46370.5 43953.5 49823 41050 45665.5 50315 47385.5 45661.5 43008.5 44579 76439.5 79374 70297 94412 74590.5 80511.5 77487.5 83309.5 79778.5 68192.5 Pteroside B 130311.5 187758 147884.5 222834 117550 125459.5 156685.5 353974 113791.5 201466.5 202822.5 213141.5 165903 254445.5 303540.5 194460 183556 204123 127333.5 238468 162098.5 263380 245490 135706 121808.5 119599.5 171540.5 149471.5 139357.5 153439 167613 280372.5 124324.5 198580.5 156832 143152 234912.5 120999.5 159255.5 117373 161962.5 121530.5 269328 256153 173728 238940 308328 141802 178350.5 223659.5 145814 211041.5 232479 137639.5 128218.5 355747 264046.5 169759.5 203867.5 284193.5 181775 137239.5 140208.5 223137.5 256333 200359 189639.5 195190 241252 199885.5 199312.5 198995 230988.5 [6]-Gingerdiol 3,5-diacetate 71784.5 86892.5 70930.5 75517 68433.5 70717.5 79794.5 198579.5 67768.5 76928.5 75455.5 82129 79149.5 81052.5 120565.5 75735 73278.5 74172.5 71226 88963.5 75774 95371 86041 68580.5 75758.5 71806.5 79870 74304 77990.5 74612 83512.5 86320 71692.5 77959 74525 79768 86074.5 69534.5 75412 73806.5 82750.5 81450.5 89172 90473 75091 80933 96614.5 90822.5 78057.5 75145.5 77249 77356.5 84124 70075 71606 207317.5 98770 78001.5 89789.5 86660 79473.5 68276 73544 107397.5 111605 137150.5 114581.5 111242 121606.5 105923 114810 102320 123021 Bisnorcholic acid 102226 114679 109145 118586 98128.5 104488.5 106938 126596.5 100400.5 126001.5 127890.5 112694 122192 127614.5 106464.5 112657.5 117037 125939 100531 144479.5 124921 133751 151756.5 95804 107053.5 104451 115677.5 96484 112770 110067.5 123047 163197 104191.5 122226 109361.5 114489 133675.5 109929.5 126055.5 110886.5 124557.5 114593.5 165991 149759 114731.5 133174.5 160141.5 100995 127175 118251 114889.5 113550 154603.5 96747 95246.5 110634.5 117998 127859.5 140782.5 147110 126388.5 95571.5 103962.5 129489 137067 117155 134125 125935 138341 118313 129222 121921 123458.5 MG(0:0/20:3(11Z,14Z,17Z)/0:0) 30946 29474 24624.5 36782 34049 25705 27232 21803 31102.5 26317 35923.5 26557.5 28492.5 28122.5 20700 24213.5 28936.5 23608 23393.5 32918.5 28052.5 24543 31097 22639 45411 32375 31479 18419 30546.5 25030 28733 24841 37298.5 28881.5 35136.5 48003 28429 40447 46669 43436 58534.5 52469.5 25663 24803.5 37692 27232 26385 35639.5 25798 27668 33401.5 29180 30867 19962 27232 37644.5 31786.5 27266 32349.5 19985 23422 25328 25126 18260 18632 21109.5 18095.5 18204.5 18701.5 18366.5 18038.5 17922.5 18479.5 C25:1 23658.5 28032.5 21538 34661.5 22961.5 19542.5 21336 15848.5 24168 21399.5 33242 24548.5 17881 19776 15266 20003 19946 17946 19561.5 20841 17708 19774.5 25661 17863 30972 21121 19611 16722 28467.5 19446 29856.5 17299.5 36194.5 20870 22918 33007 16442.5 25918.5 29036.5 24381.5 45829.5 37979 18835 18500.5 31254.5 21239.5 14238.5 20610.5 19543.5 19288 20166 17013.5 21917 15346.5 20164.5 22892 21870.5 18286.5 29313 16219 18522 19957.5 18965 13915.5 13724 13876 13916.5 13952.5 14024 13621.5 14504.5 13079.5 13959 Cis-zeatin-7-N-glucoside 18579 17944 18221.5 17448.5 18694 19155.5 19283.5 20404.5 19469 18074.5 16204.5 18878 19684.5 18624 23499 18460 17038 18600.5 20282.5 18949.5 19310.5 18415 19426.5 19093.5 17592.5 18517.5 17705 19058.5 18243.5 19416.5 18096 17910 18014 17728.5 18450.5 18767.5 18511 18619.5 17544 17804.5 19220 18462 18580.5 19835.5 17252 17957.5 18295.5 17763 17002.5 17314 18842 23102.5 17670.5 21942 18632.5 20410.5 19738 19524 17395.5 18345 17456 18741 19226 19275 19115 19807.5 18758.5 19123.5 19351 18076.5 18557 19338 20006 (R)-Pantothenic acid 4''-O-b-D-glucoside 18579 17944 18221.5 17448.5 18694 19155.5 19283.5 20404.5 19469 18074.5 16204.5 18878 19684.5 18624 23499 18460 17038 18600.5 20282.5 18949.5 19310.5 18415 19426.5 19093.5 17592.5 18517.5 17705 19058.5 18243.5 19416.5 18096 17910 18014 17728.5 18450.5 18767.5 18511 18619.5 17544 17804.5 19220 18462 18580.5 19835.5 17252 17957.5 18295.5 17763 17002.5 17314 18842 23102.5 17670.5 21942 18632.5 20410.5 19738 19524 17395.5 18345 17456 18741 19226 19275 19115 19807.5 18758.5 19123.5 19351 18076.5 18557 19338 20006 8-Desoxygartanin 18579 17944 18221.5 17448.5 18694 19155.5 19283.5 20404.5 19469 18074.5 16204.5 18878 19684.5 18624 23499 18460 17038 18600.5 20282.5 18949.5 19310.5 18415 19426.5 19093.5 17592.5 18517.5 17705 19058.5 18243.5 19416.5 18096 17910 18014 17728.5 18450.5 18767.5 18511 18619.5 17544 17804.5 19220 18462 18580.5 19835.5 17252 17957.5 18295.5 17763 17002.5 17314 18842 23102.5 17670.5 21942 18632.5 20410.5 19738 19524 17395.5 18345 17456 18741 19226 19275 19115 19807.5 18758.5 19123.5 19351 18076.5 18557 19338 20006 Sphinganine 1-phosphate 29498 32778 32893.5 33649 29528.5 29053 31671.5 32719 34340 31459.5 36213.5 29669 37573 32621.5 29783 34475.5 31567.5 38654.5 34684.5 38051 40924.5 41672 41186.5 29292.5 32625.5 32427.5 32950 29710 35696 32109 36823 40177 35256.5 35414 32692 32566 40961.5 34048 34398 36147 34041.5 29976 36066 35453.5 28852 33542.5 35599 31947.5 35905.5 31412 30703 33493.5 37333.5 34234.5 31340 37656.5 31035 36442.5 35257.5 35503 32592 29187 31995 67982 69685.5 58946 85832.5 68303.5 81355 68812.5 82271 73842.5 58559 3-Oxohexadecanoic acid glycerides 29498 32778 32893.5 33649 29528.5 29053 31671.5 32719 34340 31459.5 36213.5 29669 37573 32621.5 29783 34475.5 31567.5 38654.5 34684.5 38051 40924.5 41672 41186.5 29292.5 32625.5 32427.5 32950 29710 35696 32109 36823 40177 35256.5 35414 32692 32566 40961.5 34048 34398 36147 34041.5 29976 36066 35453.5 28852 33542.5 35599 31947.5 35905.5 31412 30703 33493.5 37333.5 34234.5 31340 37656.5 31035 36442.5 35257.5 35503 32592 29187 31995 67982 69685.5 58946 85832.5 68303.5 81355 68812.5 82271 73842.5 58559 hesperetin 3''-O-sulfate 11545 11671.5 12658 11221.5 12639 13008 12518.5 11642 11932.5 13465.5 11917.5 18090 12250 11931.5 11234.5 11442.5 13501.5 20173 12427 12860.5 11989.5 12464 13597.5 102297 11418.5 13952 11802 15287 11749 13067.5 12387.5 11665 12998.5 13339 11251.5 11966.5 11690 12617 11633.5 11732.5 11381 11615.5 11333 11777.5 28754.5 11778 13217 13027 11548 12229.5 11784.5 12407 23032.5 12655.5 12936.5 12595 11557 13041.5 11864 46016 11946.5 12547.5 12857.5 11384 11702.5 11978.5 11594.5 11948.5 11148.5 11214.5 11667 11503.5 11239 7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-oxo-1H-isochromene-3-carboxylic acid 16822.5 16328.5 17992 14357.5 21776.5 17972 15328 14928 15133.5 16248.5 13795 16169 15572.5 15661 20259 15880.5 16498 17805 16691.5 15540 15861 14731.5 13945.5 40322.5 16231 15642.5 15997.5 17051.5 14460.5 19635.5 16184 13764 16492 14746.5 16206.5 14181.5 14163.5 15140.5 13520.5 15745.5 16061 13111 15219.5 15995 18355.5 14545 15861.5 16134 16698 14679.5 15091 16981 18131.5 17081 16551 25420.5 14818.5 18129 13914 23987.5 15757.5 22510.5 16791 20364 19744 22539.5 19046.5 21372 19591 21180.5 19206.5 21182 17902.5 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid 30330.5 30959 30406.5 29214.5 28144 30995 38084.5 45353.5 30989.5 30327.5 30739.5 33184.5 34249 40798 59922 30245.5 31827.5 29772.5 35165.5 48715.5 32311.5 68765.5 32664 33555.5 29229 30901.5 31598.5 36093 31546.5 32608 33881.5 33929.5 32829 34715.5 32981 34367 33673 33600 32658.5 29310 33771.5 32871 38356 39686.5 30417 32640 31631.5 34882 33055 30118.5 32654 35311 31681 32310.5 32088.5 45132.5 65077.5 30970.5 32439 34048 32115.5 28690.5 32544 43969 43622 45105 43890.5 46443 43114 49765 47469 48154 43790.5 Cinncassiol A 186988.5 247172 211529 238910.5 163699 186675.5 209167.5 328419 161085 307811 257900 300813.5 242468.5 309920.5 268610.5 222016 249263.5 280219 191571 348797.5 221342.5 280049 331380 209292.5 162308 172092 216102.5 162939 178206.5 204781.5 236758.5 409648 163284.5 268090 211189 159793.5 304819.5 166900 223548.5 161156 178953.5 170080.5 408807.5 317439 222933.5 326002 380401.5 183923 267628 263265 200007.5 217099.5 308876 201846 156735.5 181353.5 258706 255408.5 311280.5 329254 283221 189837 192166 184083 194092.5 166883.5 169196 179318.5 194690.5 171956 175421 169066.5 196210 16b-Hydroxystanozolol 186988.5 247172 211529 238910.5 163699 186675.5 209167.5 328419 161085 307811 257900 300813.5 242468.5 309920.5 268610.5 222016 249263.5 280219 191571 348797.5 221342.5 280049 331380 209292.5 162308 172092 216102.5 162939 178206.5 204781.5 236758.5 409648 163284.5 268090 211189 159793.5 304819.5 166900 223548.5 161156 178953.5 170080.5 408807.5 317439 222933.5 326002 380401.5 183923 267628 263265 200007.5 217099.5 308876 201846 156735.5 181353.5 258706 255408.5 311280.5 329254 283221 189837 192166 184083 194092.5 166883.5 169196 179318.5 194690.5 171956 175421 169066.5 196210 MG(0:0/20:2(11Z,14Z)/0:0) 15870 14707.5 13793 17544 15716 13995 13071.5 12121 16099.5 13115 18573 13317.5 17061 15017 13102.5 12437.5 13448.5 12577 13319 16422 13036.5 13258 15225.5 14736 18772 16759.5 14235.5 11005 17243.5 14212 15662.5 14185 19018 14274.5 16355.5 20442.5 13529.5 18928.5 21410 19793.5 24089 20312.5 14555 12902 17072 12680.5 14663 15862 15253.5 13893.5 14794.5 14532 14603 10944 13673.5 18729.5 15093 14608 19450 10996 12568.5 14542.5 14579 11073 10584 11335.5 10781 11091.5 12056 10875 11252.5 10302.5 10986.5 5a-Cholesta-8,24-dien-3-one 14884.5 13875 13665.5 14306.5 15836.5 12403.5 14605.5 12863 13125 13065 14281.5 13159.5 13556 13882 11650 13015 15367 16460 12113 14137 12301 12581.5 13340.5 12675 15504.5 17304 14118.5 10511 17356 12793 14834 15055 15602.5 11730 14576 15620 12984.5 14508.5 18265 15524.5 17096 16828.5 13630.5 12879 16342.5 15965.5 13897.5 13448 14414.5 14167.5 13508 14081 12911 10888 12347 16839.5 14832.5 13745.5 16218.5 12571 11976 12705 12846.5 13900.5 13463 14085 15401 11418 13682.5 14849 15102.5 12210 14014.5 C25:0 70891.5 99657 78489.5 108296 82042 74232 86875 53987.5 80279 84336.5 126625.5 94915.5 59785 68802.5 51370.5 69169 73750.5 69124 83554.5 86378.5 64857 68156.5 83926 61130.5 96259 70486.5 66284.5 63979.5 100020 63563.5 126221 65041.5 131284 77470.5 79328 107988 63027 91902 110926.5 90268.5 171699 130522 70015.5 63923.5 115540.5 80730.5 53700 79661 66110 79932.5 81982.5 65147 68401.5 63120.5 71819 69406 87624.5 66002.5 90548 65304.5 63504 72756 63178 54074 54197 53999 53522 52804.5 51332 52102.5 57143.5 51523.5 52188 3b,16a-Dihydroxyandrostenone sulfate 120829 69845.5 108688.5 96898 86212.5 77208.5 100404.5 135853 80843.5 105765.5 85722 288489 81135.5 82766.5 81694.5 84653.5 77182 91094 105533.5 96523 82591.5 86715 73600 74056 100755.5 86720 92110.5 94260 109092 88297.5 84884.5 84128.5 136049.5 80839.5 112667 107957 71958 292801 109819.5 83801 94079 100529.5 83331 131537.5 71690 148904 99161.5 90716 77875.5 88790.5 77829 98939 77815.5 99158.5 101101.5 79447 72655 93606.5 121872 70310.5 82105.5 100821 84601.5 76583 73874.5 74448.5 82032 79353.5 76162.5 76179 81472 81918 79571 MG(0:0/20:1(11Z)/0:0) 24442 23804.5 21742.5 26462.5 22475 21422.5 22326.5 19257.5 23684.5 21363 27940.5 24828 25184 22733.5 18637.5 22861 22495.5 22331.5 21463.5 24484.5 23160.5 21749 24411 19573.5 28604.5 22233.5 21856 19411 26046.5 21063 24180 23445 28808.5 21696.5 25764.5 29075 23947.5 30839 34068.5 27015 36027.5 32659 24115 25069.5 26162 23439.5 17911.5 24330.5 21961.5 23089 25925.5 22073.5 21061.5 20176 23442 29906.5 24945.5 23462.5 28339 20467 21059 23062 21871 22293 20844.5 22867.5 23720 23146.5 21322.5 19095 20421.5 20686 20502 Cerebronic acid 115413.5 109660.5 124372.5 109141.5 103859.5 100259 104702 95336.5 109264 115928 122756 112008 106968 102245 101152 101735.5 105285 102359.5 100596 102540.5 100350 110294 102631 84594 113600.5 96816.5 102349.5 100483.5 111931 93523 103060 101877.5 107665.5 91690 107352.5 114310 105290.5 112010 114923.5 113748.5 124995.5 124850 102767 96432 132163.5 101413.5 92453.5 105883.5 114940.5 115317 109156.5 106551 106820 95128 106971 112026 123591 99900 121465 98797 112122.5 101951 104713.5 95997.5 88909.5 98880.5 97285 94208 94172 86928 93556 87071.5 93271.5 5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-) 12529 11088.5 11394 10446 11634 12243 10855 12511 11214.5 11581 11785 12019.5 13253 12056 10768.5 12385 12686.5 11433.5 11869.5 10678.5 12596 12784 10854.5 11933.5 11099.5 11697 11904.5 13451 12080 11604 11816.5 13180 10697.5 11642 11586 11226.5 13536 12110.5 12393 12098 10228 11028.5 13697 12495 11169 13127.5 10816 11212 11360.5 10724.5 11221 10140.5 12028.5 13865 11128 11260 10294 11732.5 10959 12009 11754.5 11967.5 11765 9051.5 10563.5 9632 10097 9543.5 10081.5 9553 8743 9877.5 10565.5 8-8''-Dehydrodiferulic acid 24347 24247.5 27881.5 25229.5 24330 25454.5 27601.5 25761 26699.5 23396.5 23743 25071 29458 25552 38740.5 24813.5 24921 24939 24330 26698.5 25776 27933 25305 29221.5 24740.5 24886 24062 26508.5 25204 26709 24312.5 25233 24365.5 27105.5 23332 24338.5 24509 25946 23539 23001.5 23826 23957 25826.5 26781.5 22326.5 26494.5 26732.5 25309 24750 24264.5 24785.5 25615.5 25060 25203.5 27266 24221 26774 25773.5 23679 25415.5 28247 25977.5 25543.5 22367.5 22657.5 23190.5 22823.5 23373 21765 23288.5 23167.5 23156.5 22614.5 Furocoumarinic acid glucoside 24347 24247.5 27881.5 25229.5 24330 25454.5 27601.5 25761 26699.5 23396.5 23743 25071 29458 25552 38740.5 24813.5 24921 24939 24330 26698.5 25776 27933 25305 29221.5 24740.5 24886 24062 26508.5 25204 26709 24312.5 25233 24365.5 27105.5 23332 24338.5 24509 25946 23539 23001.5 23826 23957 25826.5 26781.5 22326.5 26494.5 26732.5 25309 24750 24264.5 24785.5 25615.5 25060 25203.5 27266 24221 26774 25773.5 23679 25415.5 28247 25977.5 25543.5 22367.5 22657.5 23190.5 22823.5 23373 21765 23288.5 23167.5 23156.5 22614.5 dUDP 18084 18105.5 17736.5 17142 19020 19453 21564.5 29527 19374 17142.5 16291 16838.5 17493.5 16923 16789.5 17727.5 18158 19587.5 19275.5 17835 18215.5 19456.5 17495 22106.5 17742 16844.5 19374 24473.5 17221.5 17740 17973.5 17596 16812 17285 17188 16497.5 18186.5 17036 16627 18773 15489 17310.5 19283 17539.5 19178 18970.5 19700.5 16253.5 19192 16451 18063 17858 17449 22457.5 17410.5 17469 16255.5 17903 16043 17701.5 16779 19876 17105 16714.5 17622 18830.5 16219 19293 17492.5 17825.5 16606 18829 18075 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 178596.5 182663 177298.5 179998 180015 177482 183493.5 186762 180020 185491.5 182269.5 182825.5 180611.5 187356.5 180711.5 180721.5 180514 181512.5 177898 185582 180841 190481.5 192569.5 179565 184776 180147 183607.5 181276.5 181632.5 182994 181337.5 193175 177998 180231 180481 177785 182120.5 177696.5 181208 178677 178708.5 178963.5 188385.5 182953 179491 187977.5 187743.5 179816 188979.5 187634 178701.5 181453 184772.5 181251 183820 179773.5 185362.5 184427.5 190594.5 186520.5 183505 179893.5 179938.5 943435.5 1071957.5 1113272 1088471 981094 1136079 1325316.5 1439926.5 1282224 944037.5 Cavipetin C 84194.5 91274.5 90872.5 107461 98945.5 94419.5 90641 94420.5 90908.5 87679 93183 84674.5 94085 93324.5 82779.5 81277.5 93337 87747.5 80257.5 98063.5 114332 87246.5 93235 85745 99548 90374 99553.5 78721 87224.5 85999 93473.5 88677 87291.5 94587 91806.5 125617.5 97856.5 95925 111424.5 106378.5 124119 101124 76902.5 83099.5 94281 95813.5 91469.5 94085 96909 95410.5 88492 98980 93262 84147 90296 89407 103842 101300 90446 69139 88453.5 87135 96919.5 98197.5 108275.5 108344 109298 101308 107846.5 115019 123356 117779.5 100471 3-Hydroxy-1-phenyl-1-eicosanone 12472 12377.5 11005.5 14503 13496 11683.5 10912 13304.5 13292 11073.5 11807.5 12156.5 11766.5 13187.5 12431.5 12510.5 11599.5 11325 10794.5 11869.5 14716 13385 12715 9663.5 13130 11462.5 12724.5 9987.5 11703 10674.5 13491 12146.5 11656.5 11429 11925.5 14296 11512.5 12169.5 16117.5 13159.5 15779 13622.5 10148 13268 12977 11354.5 11162.5 12316.5 12520.5 13531 12473.5 11630.5 11992 9701 13666.5 14924.5 13746 11651 13289 13475.5 10458.5 11207 12140.5 10676 10736 10981.5 11571 10868.5 10951 11264 12923.5 11183 10518.5 Cefprozil 10970 9934 10200 9961 9742.5 10567.5 10707.5 11049.5 9535.5 10280.5 9283.5 9790 11259.5 9529.5 11022 10671 9444.5 9976 10387 9851 9875.5 10139.5 10293 10041.5 10034 10141 10159.5 10209 9920.5 10494 10225.5 10251 9272.5 9691 9420 10131.5 9862.5 9793.5 9325.5 10478 9434.5 9480.5 10028 10549.5 9443 10849.5 10339.5 10618 9859.5 9836 10073.5 10042.5 10531 11181 10206 10421 10422 12086 10287 11336.5 10216 13067.5 10829 11251.5 11921.5 12240.5 12031 12247 11618.5 11814 11213.5 11633.5 11801 (Z)-Resveratrol 4''-glucoside 34979 38836 36478.5 34614.5 34964 34189.5 33994.5 77142.5 34764 35550 32197.5 37539.5 38814 39109 187109 34197 35023.5 35295 52893.5 36862.5 36096.5 62745 43385.5 46435.5 32784 43875.5 43549 81811 41374.5 46840.5 56046 38917.5 57228.5 40784.5 43860 57429 36815.5 40999 34974 38481 60996 42887.5 40986.5 43533 38300 63237 49830 47744 43520.5 33453.5 37091 36465 35030.5 33793.5 44430 77222.5 71236.5 37005.5 37058.5 36864.5 36331 35214 37909 36335.5 34383.5 34721 35071 34742.5 34118 35704 34948.5 34801 36477 12-Ketodeoxycholic acid 436147.5 464881 506796 478907.5 508530 495094 448332.5 512448.5 524447 429911 448194.5 435335 502492.5 454559.5 441773.5 415590 480984 442228.5 448588.5 489072 564088.5 442856.5 451921 438102.5 475546 469557 472777.5 420956.5 413059 442367.5 445258 448762.5 467600 546047 480798.5 550241.5 496457 509135.5 511288 549220 576837.5 503767 392965.5 426341 472980 491796.5 416171 499293.5 439069 462359 457113.5 494664.5 439281 489381.5 465533.5 459290.5 489503 491594 431437 408689 437863 464332.5 517941 446242.5 440104.5 417549.5 448758 437247 432325 421468 450748 442875.5 425083 CPA(16:0/0:0) 53793.5 54465.5 56485.5 57418 56562 54369.5 52156.5 65943 56854.5 53977.5 56313.5 55389 60344 57279.5 56895 56962 58227 57048.5 55209.5 57466 60016.5 57823.5 55584 54499.5 54779.5 55147 55138.5 54745 54345.5 54676 56832.5 58909 56571 55037.5 55383.5 54537.5 54724.5 55775.5 56907.5 55233.5 57710.5 54915 55280.5 54814.5 56794 58138.5 55303.5 60721.5 57447.5 56541 53876.5 54322.5 57372.5 53018.5 56167.5 66349.5 71233 56300 56717 57102.5 58356.5 53086.5 57201 147275 177568.5 128963 153764.5 249790 198385 93814.5 85503 134377.5 238637 3b,12a-Dihydroxy-5a-cholanoic acid 2645994.5 2418019.5 3194455.5 3051288 3375248.5 2313658 2121265 2095542.5 2630305.5 2112153.5 2294528.5 2592883.5 11756195 2412951 4040671 2289636.5 3329157 2905235.5 2202634.5 3147081.5 4128278.5 2207083.5 2223947 2186856 2484927.5 2472126 2400367.5 2100534 1993509 2019416 2083012 2194708.5 2287338 2520138.5 2329811 2786751.5 2158625.5 2810114.5 2668146 3438027.5 2954966 2573900.5 1916367.5 2256063.5 3081499 2184702 2128789.5 3621496.5 2531724.5 2311674 2314984 2682718 2303580 2760188.5 2824989.5 2404880.5 3304608 3384000 2390470.5 1954003 2660901.5 2286563.5 2609748 2129753 2123906.5 2110755 2205351.5 2264460 2139663 2083799 2276889.5 2221126 2139842.5 Erlotinib 19036.5 19446.5 19493.5 24836 18871.5 19119.5 21972 34403.5 21797.5 19573.5 17798 36314 23637.5 21754 26162 18879.5 19779 20982 21778 19042.5 22808 25403 20696 19247.5 18684.5 20744 20212.5 20503 20868.5 20798.5 24462.5 20669 23726.5 24189.5 23341 22418 18993.5 21811.5 19984.5 21692.5 22475.5 22156 24381 35149 18886 30218.5 21931 24268 22502 21479 20903 23894 20751.5 24514 20547.5 31908 32822 21709.5 20739.5 21376.5 19926.5 19730.5 21282.5 20350 19158.5 20844.5 21108.5 21271 20925 21159.5 19905 20623.5 21181 7-chloro-2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-6-methoxy-4H-chromen-4-one 19701.5 19562.5 20618.5 19666 21508.5 22515.5 21574.5 23286.5 22018 21410.5 18437 19319 23315.5 19196 20194.5 20302 21125.5 19123 20591.5 17911 21309.5 18515 19349 21957 21252.5 20606.5 21241.5 23541 20619.5 20058.5 21508.5 18501.5 19203 18184 19680 20490 17887 20511.5 19920 21037.5 21519.5 20224.5 18076 18960 20233 21489 21471 21956 20378.5 20861 20895.5 22846.5 18934 22012.5 22822 20468.5 19669.5 20184.5 19847.5 19248 20091 21777 21453 19291.5 20261.5 19233.5 19783.5 21282 18968.5 19055.5 18857.5 20347.5 19512 Docosahexaenoylcarnitine 19701.5 19562.5 20618.5 19666 21508.5 22515.5 21574.5 23286.5 22018 21410.5 18437 19319 23315.5 19196 20194.5 20302 21125.5 19123 20591.5 17911 21309.5 18515 19349 21957 21252.5 20606.5 21241.5 23541 20619.5 20058.5 21508.5 18501.5 19203 18184 19680 20490 17887 20511.5 19920 21037.5 21519.5 20224.5 18076 18960 20233 21489 21471 21956 20378.5 20861 20895.5 22846.5 18934 22012.5 22822 20468.5 19669.5 20184.5 19847.5 19248 20091 21777 21453 19291.5 20261.5 19233.5 19783.5 21282 18968.5 19055.5 18857.5 20347.5 19512 3''-Methoxy-[6]-Gingerdiol 3,5-diacetate 183794 179524.5 180149.5 179301 192980.5 191843 161129 189260 181628.5 166394.5 176664 184168.5 179068 161916.5 151410.5 148824.5 153620.5 144511.5 126787.5 124440 153756 214285 232147.5 204561.5 124398 229132 280769.5 300621.5 273295 255695 326218.5 261095 435630.5 284215 412343 348017.5 303230 359459 320628 360851.5 339857.5 361657 143212 141382 142969 139285.5 196632 213166 199862 203745 241097 208463 213810.5 200329 175743.5 219125 173600.5 202425 201962 235864 206429 191801 208193 136829.5 122980.5 126616 125190.5 126638 128306.5 126756.5 136397.5 129891 133136 11-Hydroxyeicosatetraenoate glyceryl ester 192589.5 223698.5 220747.5 217571.5 170650.5 171892.5 187451 266473 163954.5 226905 262765.5 257347.5 314649 269148 205514 200506.5 256831.5 238710.5 180728.5 268089 204676.5 328684.5 318236.5 213505.5 168734.5 179520 216358 200745.5 188976.5 193356.5 262802 319134 190288.5 234241 205425 178291 313894 179374.5 241203 192948.5 191417 197171.5 270845 291326 202297.5 440632 329480 179978.5 238317.5 226962.5 185949 198037 296036 186206.5 170879.5 166198.5 220129.5 459863 356695 287426.5 239899 176712.5 181688.5 446461 481842 369008 373724 395851.5 459372 325613 341652 325377.5 385841.5 C26:1 40196.5 47873 36471.5 54681.5 44703.5 34918 38991 29008 36900.5 33824 59646.5 39509 31306.5 32845 26024 34791 32719 29393.5 33435.5 33794.5 31576.5 36717.5 46098.5 26877.5 46070.5 35934 32575.5 30510 45007.5 33146 48997 29339 55170 33893 39768 54078 29684.5 41072 49161.5 45825 74426.5 66424 30574 32942 56482 39895 27861 37675 34682 38689 37249 32869 35343.5 25694 40863 40432.5 41069.5 35120 45436.5 30803.5 30695 33993.5 33624 24741 23139 22551.5 23604.5 22309 24649.5 22258.5 25012 22361.5 23473 6''-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2'',3'',4,4'',5,6-hexahydroxy-[1,1''-biphenyl]-2-carboxylic acid 11626 11406 12483.5 10686.5 10950.5 12674 10497 12951 10964.5 10776.5 9804.5 9912 12169 11711 11529.5 10561 11182 10684 10546.5 10142 11516 11146 10921 11807 11127 10498.5 11234 14616.5 11509.5 10462 12631.5 9573 11997 9435 11139 10806.5 11432 10975.5 11151 11213 11141.5 11104 17342.5 10947.5 9710 11533 13842 12506 10317 10852 12136.5 11727.5 11117.5 10335 10214.5 11356 10639 13041.5 10384 11227.5 11080 11743 11600.5 10366.5 10475 11838 9631.5 10643.5 10618.5 11523 10424 10684 10314.5 Aloesol 7-glucoside 30907.5 29087 33282.5 32559.5 28464 29435.5 31618 37486 30629.5 30145 33466.5 31277.5 32680 35808 33160 33631 29244 32207.5 30048.5 33838.5 32690.5 35944.5 37973.5 32065.5 30423.5 30636 31736.5 35277.5 32992.5 32491 31740 34067 31846 35597 39808.5 32529 35567.5 32400.5 31395 33757 32660.5 33693 41288.5 34949.5 30937 36631.5 35872.5 30112.5 31482.5 31934 33821 37573.5 32421.5 31392 31319 32599 35478 31223.5 29679.5 36705.5 31119 30000.5 31765.5 32921 33067 29215 30663.5 31826 31563 29276.5 29189.5 29331 31194 3,4,5-trihydroxy-6-{[(2Z)-7-hydroxy-2-(phenylmethylidene)heptyl]oxy}oxane-2-carboxylic acid 73506 109035.5 84491.5 89479.5 97440 119084 108001.5 235779 81578 97355.5 130538.5 123817 83878.5 101535.5 170232 105909.5 103196.5 111593.5 72284.5 107951.5 107163 122660 116041 78951 92760.5 89458 109446.5 125015.5 91298.5 103401 123673 117968.5 99252.5 93763.5 119143 99998.5 94051 79578 89760 89401.5 85049.5 86200.5 133535 104452 102595.5 103375.5 107420 102043 95027 80984.5 100959.5 80279 92181 78470.5 93149.5 234900.5 234862.5 99432.5 93615 100514.5 84851 81191 104922 84361 92086.5 84107.5 78920 81110 90436.5 89818 87607 83732 85024.5 delta3,5-Deoxytigogenin 25405.5 27606.5 29303 27046 26134.5 24602 24374 28660.5 25576.5 24946 27584 26666.5 31724 25704 25616.5 23974.5 24854 24955 20620.5 25630.5 25152 33672.5 33319 25395 22454.5 26771 29226.5 30251.5 28077 29700.5 36401 32281.5 44287 29761.5 41218.5 40929.5 34255.5 41654.5 35022.5 40053 37775 48531.5 26324 25511.5 24773 29029 30889 35861.5 29311.5 31015.5 35155.5 33263.5 34408.5 31650 27176.5 38185.5 27439 36637 34907.5 33607 31261 25795.5 29178 35674 38176.5 35800 36606 33978 35137.5 30906 31443 33611 33834.5 C26:0 158789 207884 157496.5 212502.5 183485.5 144699.5 166060.5 102045 140190 158822.5 270978 189403 124868 132668 97753 142066.5 138113.5 132832.5 168177.5 152643 117063.5 122002.5 169623.5 118449.5 178763 136407.5 122173 113755 186700.5 129577.5 230475 127373 270803.5 164881.5 167299.5 237718 137763.5 196574 225672.5 209960 369042 278824.5 127649.5 114614 260961.5 161521 103858.5 165373.5 137489.5 159943 192512.5 131678.5 134339 120746 137599 136685 162561.5 132762.5 157140 121250.5 121546 163894.5 127712 110174 99896 110928 110838 103678.5 100090 103185 114367 97949 96365 [2-methoxy-4-(3,5,6,7-tetrahydroxy-8aH-chromen-2-yl)phenyl]oxidanesulfonic acid 10492 11503 13703 10125.5 12929 11298.5 10642 12341.5 10856.5 10899 10379 10736 10614 11063 11654.5 11731 11605.5 10335 10674 9457 11217.5 10445.5 10635 13598.5 11371 12435 12043.5 14375.5 11950 12448 13224 10952.5 13060.5 9640.5 11695.5 12328 11886.5 13011 11603 12019.5 12066 12313.5 14629.5 10402.5 10809.5 12092 13890.5 11719.5 10893 11439.5 12995.5 13437 11966 14624 12680.5 12508.5 9783 11117 10968 11904 11951 12238.5 11672.5 9993 10190.5 10712 10704.5 10722.5 10167 9859.5 10399.5 10932.5 11234 Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer 20788 20816.5 21755 19708.5 21774 20710.5 22374.5 22165 20528 19323 20391 20388.5 25501 21081 22390.5 21095.5 21193.5 20650 20826.5 21640.5 21047.5 22823.5 20977.5 23959 22468.5 20177 20957.5 21911.5 23005 23265.5 21346 21418.5 20757 22147 21616 22214.5 23735.5 21807 20457.5 20329.5 19614 21382.5 22343 21239 21118.5 19877 22282.5 21822 20135.5 19807 21980.5 22553.5 20315.5 21786.5 25340 22690 21296 23065.5 19807 25196 20803 23230 23330.5 17246.5 17173 17515 16602 17681 17292 17819 16315 18003 17684 11-Methylgerberinol 20788 20816.5 21755 19708.5 21774 20710.5 22374.5 22165 20528 19323 20391 20388.5 25501 21081 22390.5 21095.5 21193.5 20650 20826.5 21640.5 21047.5 22823.5 20977.5 23959 22468.5 20177 20957.5 21911.5 23005 23265.5 21346 21418.5 20757 22147 21616 22214.5 23735.5 21807 20457.5 20329.5 19614 21382.5 22343 21239 21118.5 19877 22282.5 21822 20135.5 19807 21980.5 22553.5 20315.5 21786.5 25340 22690 21296 23065.5 19807 25196 20803 23230 23330.5 17246.5 17173 17515 16602 17681 17292 17819 16315 18003 17684 Dulxanthone E 24205 23226 24811 23236.5 22968 23017.5 23743.5 30795 22820 23686.5 23807 35498 24496.5 23502 32400 23571.5 23437.5 23180.5 24763 24215 23872 26176.5 24889 23148.5 23038 23014 23353 23649.5 24544 24827.5 24677.5 24068.5 24255 25064 25991 23610.5 23108.5 24138.5 23450.5 22456.5 23961.5 23534.5 24107 36092 23459.5 38812 25088 24433.5 24282.5 24442 23494.5 24545.5 23328.5 25870.5 24107.5 29305 36161 23285 22808.5 26682 22676 24331 23899.5 21791 21209.5 21792 20888 21599.5 20594 20866 22446 21771.5 21569 S-adenosyl-L-methioninate 24205 23226 24811 23236.5 22968 23017.5 23743.5 30795 22820 23686.5 23807 35498 24496.5 23502 32400 23571.5 23437.5 23180.5 24763 24215 23872 26176.5 24889 23148.5 23038 23014 23353 23649.5 24544 24827.5 24677.5 24068.5 24255 25064 25991 23610.5 23108.5 24138.5 23450.5 22456.5 23961.5 23534.5 24107 36092 23459.5 38812 25088 24433.5 24282.5 24442 23494.5 24545.5 23328.5 25870.5 24107.5 29305 36161 23285 22808.5 26682 22676 24331 23899.5 21791 21209.5 21792 20888 21599.5 20594 20866 22446 21771.5 21569 3,4-DHPEA-EA 24205 23226 24811 23236.5 22968 23017.5 23743.5 30795 22820 23686.5 23807 35498 24496.5 23502 32400 23571.5 23437.5 23180.5 24763 24215 23872 26176.5 24889 23148.5 23038 23014 23353 23649.5 24544 24827.5 24677.5 24068.5 24255 25064 25991 23610.5 23108.5 24138.5 23450.5 22456.5 23961.5 23534.5 24107 36092 23459.5 38812 25088 24433.5 24282.5 24442 23494.5 24545.5 23328.5 25870.5 24107.5 29305 36161 23285 22808.5 26682 22676 24331 23899.5 21791 21209.5 21792 20888 21599.5 20594 20866 22446 21771.5 21569 3''-Hydroxy-T2-triol 203251 200960.5 162815 207454 252576.5 227193 218592.5 291572 161191 399586 241113 256264.5 174551.5 167463 199829 206716 302852.5 297275.5 217089.5 271670 182724 205402 239663.5 171717.5 211725 191317 249573.5 237326 193964.5 186387 212978.5 280758.5 175156 186010 199563.5 187945.5 167632.5 208222.5 195056 155216.5 149429 176974 247992.5 205284.5 174499 154464 255771.5 194686 211934 180531.5 178082 142646.5 199456.5 172284 203431 231264.5 175158.5 236437.5 212492.5 197381.5 188677 158123 165538 118812.5 126864 112177 112840.5 115502.5 125138.5 118979.5 117957 115191 124554.5 Sunitinib 153587 104606 84765.5 144333.5 135132.5 114178.5 148759 142354 121519.5 106133 191569 194935.5 89583 129995 88149 129728.5 108206.5 104811.5 98156 149935.5 127275 143049 122970.5 98345.5 158219.5 151714 204296 159499 210072 145881.5 108667.5 145027.5 126723 113315 253112.5 208640.5 93589 149090.5 202665.5 124712 242863.5 358289 88474.5 84026 144425.5 92970 234516.5 133870 171341 100818.5 140277.5 114558 94772.5 90433 162042 142081 103252 109460 138958.5 88452 92259.5 108742 118924 64129 64805.5 64220 63602.5 64149 64096.5 63668.5 63825 63550 64346.5 2-Hydroxy-22-methyltetracosanoic acid 70361 76693.5 62969.5 128188 61406 52167.5 68206.5 42906 49643 86446.5 155303 87609 41612 47161.5 37145.5 43682 73713 57029 57740 73697 46447 60363 71329 42583.5 141474.5 73322 61119 41344.5 90462.5 49321.5 93281.5 50029 149771.5 68656.5 101876 144325 61618 123259.5 106532.5 109502 157494 141482 54955.5 51088.5 125133 70732.5 45409 67078.5 48853 62990 58171.5 53829 62652 50019 54138.5 61220 56708 46178 126977.5 38931.5 48161.5 52406 42023.5 33229 32431 32929.5 32956.5 33102.5 32729 32069.5 33148.5 31827.5 32666.5 Monoiodothyronine 22541 24284 24462.5 20060.5 22319 22631 23671.5 24673 24855.5 22645.5 21628.5 21631 20652 24249 20466 23707.5 25746.5 22874 23990.5 20519.5 22698.5 21161.5 21755.5 20506.5 28528 21864 24845.5 26826.5 24577 21789.5 22706.5 20828.5 23224 19455.5 23622 24049 24780 21848.5 24344 29279 23544.5 25044 22618 22298.5 27740 29858 23604.5 22962 23151.5 25184.5 28370 28397 23978.5 27677.5 21350 21837.5 22520.5 22406 22457.5 21590 23487.5 27166 24007.5 16842.5 16816 17458 17900.5 16912 16889 16648 16427.5 18264.5 16815.5 2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-1Œª‚Å¥-chromen-1-ylium 10424.5 10281.5 14491 13659.5 11392 10517.5 10905 10836 11345.5 10472 10590 10844 19988.5 10655 36108.5 10458.5 10694 11737 10300 10252 10524.5 10809 10683 11100.5 10886 11182.5 10994 12563.5 11665 10631 11452 10683 10569.5 10741 10998.5 11001.5 10512.5 10560 10479 10840.5 10601.5 10932 10251.5 36627 11002 11066.5 10660 11091 10348 10055 10545 10836 9959.5 14771 11505 11396 10223.5 11555.5 11076.5 10591 88475.5 11009 10726.5 9430 9808 9954.5 9958.5 9867 9269.5 9748.5 9764 10422.5 9886 6-({2-[(acetyloxy)methyl]-4,5,6-trihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10424.5 10281.5 14491 13659.5 11392 10517.5 10905 10836 11345.5 10472 10590 10844 19988.5 10655 36108.5 10458.5 10694 11737 10300 10252 10524.5 10809 10683 11100.5 10886 11182.5 10994 12563.5 11665 10631 11452 10683 10569.5 10741 10998.5 11001.5 10512.5 10560 10479 10840.5 10601.5 10932 10251.5 36627 11002 11066.5 10660 11091 10348 10055 10545 10836 9959.5 14771 11505 11396 10223.5 11555.5 11076.5 10591 88475.5 11009 10726.5 9430 9808 9954.5 9958.5 9867 9269.5 9748.5 9764 10422.5 9886 Oxmetidine 18145 17779 18683.5 19037 18682.5 17824.5 18444.5 22657 18855.5 18042 19607.5 23116 20490 19190 27916.5 18418.5 17867 18645 18910.5 18821 18610 19245.5 19316.5 17904.5 20263.5 18906 17995 19801 20847.5 18522 18025.5 18230 17771.5 21074.5 20839.5 22411 17902 19303 17940 19877 19014.5 20059 17720.5 29754.5 20539.5 22629.5 18488 20247 17594.5 18421 19822 20913.5 17456.5 20815 20467 21575.5 26656.5 18742 18589.5 18065 36926.5 21535 24344 17849.5 16963.5 17588 17356 17798.5 16986 16772.5 16739 17543.5 17634.5 3-(Acetyloxy)-2-hydroxypropyl octadecanoate 12603.5 12313.5 12872 11831.5 12503 13469.5 11635 9452 11391 10493.5 12892 11326 14068.5 12311 10440.5 10807.5 11135 12693.5 11032.5 13130.5 11238 10304 12485.5 12839 13819 12110 11382 10338 12821.5 12407.5 11731.5 11375.5 13684 14207.5 13434.5 13427.5 12022 12795 16202.5 12533.5 15000.5 13863 11833 11477 12192 10425.5 10457.5 12018 14105 11674.5 14201 10945.5 12715.5 9893 11006.5 15840 10824 15633 13329.5 10396 11886 12845.5 11473 9472 9017.5 9475.5 9571.5 9060.5 9427.5 9164 9771.5 9489 9151.5 7-Ketocholesterol 16034 22136.5 15459.5 39239 30846 12899.5 16962.5 11872 15112 13884 21773 14088 16081 26224.5 13733.5 15343 15531.5 16395 12598 17545 20789 16025 20284 13261 22889 19232.5 23924 12822.5 15502 14386 16845.5 14757.5 17031 19193 25080.5 37141 17616.5 24203 25775 28775 36228.5 28819.5 12140.5 16303.5 22228 17392 18246 27260 13903.5 22183 18948 27426 14311 11704 25609 24563.5 22291.5 15717.5 12909 12032 14384 18819 13884.5 11540 11225.5 11403 11471 11358.5 11479 10904.5 11715.5 11290.5 10925 3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-4,5-dihydroxybenzoic acid 11551.5 12300 12265.5 12050 13771.5 13581 13776.5 12518 11687.5 13765 12718.5 11529 13707.5 11939.5 12076.5 13728.5 12208.5 11883.5 11840 13205.5 11955 11799 10949.5 12778 13187 11233 12393 12170.5 12885 12999.5 12399.5 12430 11944.5 12609 12980.5 11537 13346 11450.5 13182 13802 12754 13084 12697.5 12471.5 10944.5 11321.5 37449.5 11474.5 13195.5 11856.5 13212.5 11649.5 11711 14529 12174.5 11947.5 11641 12540 12479.5 11864 11929.5 12288 12187 9902 10201 10078.5 10706 10949 10383.5 10066 10113.5 10517 9961 dTDP 14367.5 15267.5 15294 13201 17114 16352.5 17221.5 14759.5 16451.5 13158.5 13200.5 13022 16454.5 14314 14659 16259 14993.5 13132.5 16044.5 16189 14466.5 16738 13678.5 25151 14924.5 15493.5 15614 19063.5 14974.5 16045 17266.5 14686 14090.5 15176 14279 14842 13654.5 14232 15062 15107.5 13200.5 13666 13782 13226 14000 16466.5 19904 13584.5 14212 14685 16341 14691 14963.5 20061.5 18140 14676.5 14188.5 28272.5 14343.5 13146 16535.5 18449 16579 13639 16803 13288 14791.5 14994 12967.5 13195.5 13568.5 14012.5 17553 Shoyuflavone B 12915.5 11411 13918.5 12388 12569.5 12258 14185.5 12624 12907 11993.5 12214.5 12113.5 14323.5 12039 15438.5 12100 13264.5 12475 13167 13268.5 12169 13722.5 11785.5 14846 12828.5 12386.5 11589 13410 11846.5 12727 13620.5 12997 12663 11895 12656.5 11413.5 12332 12120.5 11685.5 12867.5 11541.5 11552 15511 21242 12596 12923.5 13493 12481 13452.5 11827 11934 11772 13092 15475 13632 12158 11715.5 13105 12730 13489 17977 13301.5 12981.5 13544.5 13219 14849 13545.5 14816.5 13579.5 14924 13481.5 14087.5 14567 {4-[3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-enoyl]phenyl}oxidanesulfonic acid 21111.5 20847.5 23981 22163 22070.5 22118.5 23360 21355 21173 20733 21073 21092 24608.5 21165 28955.5 21842.5 22510.5 20531.5 21975.5 22390 20289 21387 20451 24445.5 20316.5 20919.5 20342 23706 20706.5 22209 21225 22238.5 18590 21761.5 19987 18824 21306.5 21003 19914 19445.5 18905.5 20060 20608 29801 20714.5 21767.5 21083.5 19900.5 21737 19993.5 21062.5 19851 24138.5 22613 21353.5 20554.5 21182 22139 21316.5 20225 40937 21788.5 22183 18289 18897 19343 18977.5 19257 18059 18196.5 19689.5 19683 18708 Acetyl tributyl citrate 166579.5 166402.5 165136 165170.5 167304 165212.5 166577 167369 166496.5 167472.5 166462.5 168066.5 166218.5 166738 166413.5 168999 168550.5 168563.5 165782 171782 166055 166811.5 167388 165345.5 166731 165307.5 166968.5 165919.5 165718 166861 165874.5 169406.5 166129 165989 181066 165011 165627 166075 166605 164943 166911 166350.5 166975.5 166751.5 165879 165788 168801.5 166330 166248.5 168150 166173.5 167026.5 166225 167459.5 166377 166711 166131 168557 169693 167204 167865.5 165249.5 165536.5 802873 905026.5 957156.5 934378 832154.5 974001 1114720.5 1229069.5 1077729.5 791390 Sorbitan palmitate 18661 21122.5 21959 21784 21158.5 19863 20335.5 24779.5 18280.5 23302.5 23884 23429 21710.5 23450.5 21590 19262.5 23401.5 22416 18704.5 27582.5 20574.5 19905.5 25807.5 22840.5 19665.5 16595 23613 50478.5 20459.5 19155.5 23001 26190.5 20241.5 19658 20695 23610 22653 19330 22038 20868 26767.5 23365.5 27421 24132.5 20710 22351 26737.5 21332 22330.5 21776.5 27925 24389 24418 17589.5 19368.5 22619.5 21469.5 24708.5 26103 23892.5 24832.5 19676.5 22843 25184.5 24650 26833 26312 24765 26845.5 28282.5 30927.5 26888.5 24251 24-Hydroxycholesterol 31790 32807 26413.5 60659 55422.5 22950 32906.5 22513 29957 28545.5 46543.5 27266 28060 39069 19166.5 24782 29054 29000.5 25947 36126 35778 28386.5 37893.5 19981 48304 38290 37425.5 22017 32782 24388.5 31639.5 25466.5 37678.5 30182 43360 57533 29145 51965 61506 54609.5 69385.5 57013 22157.5 26243 49318.5 30498 27965 47594.5 22211 39965 34050 44792 26095 20981.5 41476.5 36607 38791.5 25895.5 24593 20152.5 23601 33062.5 24533.5 26863.5 25761 28999.5 28767.5 25173.5 28264 28266.5 29389.5 27063.5 24262.5 CDP 18330.5 17980.5 17818.5 16086 18260.5 18256 18392.5 18505 21027 15404 16817.5 15662 19785 18562.5 17527 18464.5 18730 18062.5 18001.5 17389.5 17679.5 18206 16484 19427 20143 17083.5 19033 21533 20075.5 17567.5 20688.5 17072 17487.5 14790 17227 17094.5 18018 16557 16824 21121.5 15854 17596 18473.5 17187 18138.5 21446.5 22553.5 16834 17121 18010.5 17884.5 18800 18739 21141.5 17391.5 16754 17750 20158 16988.5 17472 18269 19440.5 17269 17949.5 23483 20209 22220 20883 18386.5 19044.5 18917.5 19382.5 22858.5 N-Palmitoyl phenylalanine 6653.5 7583.5 6890 8116.5 6985 7383.5 8359.5 9132 7404.5 7799.5 6877 9283.5 8576.5 6985 11462 7315 8134.5 6802.5 7163 7410 7965 6579.5 7877.5 7214 7202 7682.5 8941 10184.5 7061 8208.5 7859 7951 7629 6805.5 7799.5 7543 7782 7690 7771 8041 9069.5 7541.5 8826.5 8253 8788 7439 8256 9246.5 8159.5 7756.5 8526.5 10575.5 9190.5 6454 7087 6973 9383 7061.5 8119.5 6865 7966.5 10949.5 9230 10310.5 12705.5 11108.5 11404.5 10381.5 12610.5 9670 12045 10602.5 10528.5 UDP 24020 21462.5 23128.5 20606.5 24081.5 24741 21453 23643.5 23385 21979 19581.5 21004.5 24782.5 22060 22948 22510 24353 24751.5 21540.5 21411 24236.5 22862 20256.5 26999.5 22319.5 23305 21128 26815 22626 21613 23245 20989 21179.5 19412 22038.5 19953.5 23600 20253 21067 22427 19565.5 20371.5 24548 21577.5 20325.5 22800 29406 21915.5 22871 23396 21366.5 23908 22406.5 26640 22438 22332.5 20107 25096 24153.5 21441.5 20768 23955.5 23463 19605.5 20386.5 20783.5 18867 21956.5 20428.5 19642 21017 20897.5 19660 Glycerol tribenzoate 19927 20370.5 18556.5 17721.5 18876 19407.5 21735.5 19800 20053.5 20552.5 17601.5 19113 20572 20096 20108.5 18316.5 18976.5 20367.5 18128 19414.5 18847.5 19775.5 21343.5 20315 17902.5 19066.5 19381 20103.5 19613 18947 19160 19348 18374 18893.5 18087.5 18660 23756.5 24012 18616 19534.5 18057 18296 18675 19072.5 19665.5 18926.5 19375.5 19686.5 17832 34392 19151 19072.5 19295 20880.5 23288 19525 19499 19978.5 19048.5 33826 18803 20130 20174.5 18121 17944 17481.5 17692.5 17636 18109 17803.5 18109.5 17643 17171 MG(0:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 44353.5 51615.5 44803.5 60348 54534.5 42920 43892.5 39676.5 43387 45741 59280 42850 46862.5 47715.5 35930 43527 45736 42670 42330 49690.5 50897.5 42943 46012 40074.5 56162 47723.5 53363 41771.5 44144.5 42217 51822.5 42264 56113 48712.5 54918.5 81136 48255 61669 64246 63625.5 85437 68235 40102 44999 52638 45374.5 46000 47934.5 41137.5 51109.5 47764 49257.5 45621.5 37188 46869 49576.5 53130.5 45894 45157 39921.5 41591 45745.5 45053.5 47349 42918.5 50698.5 45518 40358 46260 44830.5 42778.5 38768 43677.5 3a,7a-Dihydroxy-5b-cholestane 121735.5 111547 94816.5 157401 159645 90217.5 106027.5 80871.5 112289 105759 165613 107952 92913.5 108793 75489.5 98442.5 102824 97512.5 98257.5 109052 109171.5 102946 133559 76065.5 166493 117993.5 121502.5 77714.5 132123.5 86244 114644 94486.5 146255.5 107683 142232 182242.5 104847 185492.5 175870.5 172774.5 206938.5 188729 81550 93270.5 162726.5 105386.5 91870 142872 89425.5 124150 106429 129599 99994 81398 111693 121290 115780.5 89393.5 106414.5 82413 87806.5 106816.5 89936.5 116118 102185 137378.5 119677 93740 111248.5 125332 120801.5 96976 91874 Annocherin A 352490 351272.5 360566 389934 382594.5 346748.5 337984 385442 388393 381300 375924.5 360022.5 374993 376763.5 338840 343223 359594.5 368407 368408 424136.5 399377 365887 389066.5 337615.5 376697.5 359754.5 370050 323535 337456.5 344572 353517 397622 348565 379304 381622.5 403410 398317.5 369216.5 415549 380894.5 414480 396562.5 402697.5 394131 374622 372717 482847 393595.5 371625 378439 357202.5 425652 415892.5 382843.5 351214 366870 393456 378836.5 355250.5 373985 371417 339673.5 340797 482059 420319.5 418860.5 536697.5 490420 444664 423558.5 501967 450299.5 434533.5 Glycerol trihexanoate 352490 351272.5 360566 389934 382594.5 346748.5 337984 385442 388393 381300 375924.5 360022.5 374993 376763.5 338840 343223 359594.5 368407 368408 424136.5 399377 365887 389066.5 337615.5 376697.5 359754.5 370050 323535 337456.5 344572 353517 397622 348565 379304 381622.5 403410 398317.5 369216.5 415549 380894.5 414480 396562.5 402697.5 394131 374622 372717 482847 393595.5 371625 378439 357202.5 425652 415892.5 382843.5 351214 366870 393456 378836.5 355250.5 373985 371417 339673.5 340797 482059 420319.5 418860.5 536697.5 490420 444664 423558.5 501967 450299.5 434533.5 MG(0:0/22:4(7Z,10Z,13Z,16Z)/0:0) 94974 92799 83839.5 114095.5 114352.5 84094.5 83622 70651.5 90988 83310 120070.5 89257 88108 87673 64346 79834.5 85943 79659.5 86270 103201.5 95969 87234.5 95918 68808.5 118030.5 95316.5 102159.5 58881.5 96156 79020.5 94092.5 78304.5 109430 94446 115707.5 141277 87198 148690 154174 130978 163328.5 154537.5 76891 85503.5 117890.5 89096.5 86389.5 109811.5 83621.5 100531 96346.5 98085 94173.5 70032.5 89170 104922.5 108814 86719 87765.5 68788 72133.5 85721 76717 124390.5 88093 140566 106408 83032.5 112016 102785 98077.5 76224 95752.5 Cholate 2569835.5 2573797 2582838 2692853 2727496 2532174.5 2536619 2578251.5 2831441 2589478.5 2658786 2631631 2896143 2605599.5 2840985 2560400 2625794.5 2583845 2587840.5 2788493 2992867 2573108 2676655 2514335 2614229.5 2585809.5 2598474 2551318.5 2540191 2539904.5 2548145.5 2698911.5 2568692 2589875.5 2611800.5 2663618 2625705 2619879.5 2645849 2726895 2693407 2645287.5 2745068.5 2698468.5 2644143 2655930 2954228.5 2668184.5 2645726.5 2633618 2578345 2678553 2742388 2532755.5 2578270 2598921 2659172.5 2605449.5 2605868.5 2589983 2634656.5 2546700.5 2542959.5 3066091 3132289 3236172.5 3301553 3007551 2934332.5 3139350 3315821 3072882 3008045 3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acid 15002 14873 15295 16330.5 14989 15433.5 14260.5 15532 15492.5 14561 13751 14286.5 16750 15714.5 15916 15650.5 15350.5 14714 15011 15459.5 14616 15055.5 15012 17820 15572 14754 14811 15660.5 14353 15844.5 15141 13857 14515 14709.5 14343 14708 14558 14815.5 14589.5 15457.5 14684 15175.5 14749 14677 14484 14679.5 14309.5 14781 15065 13679.5 15366 15571.5 15307 19668.5 15490 15687.5 15596.5 16510.5 14029.5 15247 16507 21443.5 15886 16642 15916.5 17094 16973 15800 15150.5 15664 15427 15606.5 16794.5 Butyl 3-O-caffeoylquinate 32971.5 31222.5 27218.5 37190 61855 28795.5 37834 44947 32486.5 28314 43209 31647 28489 35136.5 51298.5 31644.5 29698.5 27561 38741 32205 32690 48592 33812.5 31650.5 30330 35882.5 37033.5 45368 37067.5 31597 33846 31747.5 41662 38724 46027.5 57718 39951 44856.5 54433 47775 54227 52894 27470.5 51868.5 41459.5 39032.5 31214.5 48832.5 35093 34945.5 50349.5 39464.5 41157 49633.5 40528.5 51479.5 53355 29565 29162.5 31613.5 29038 30900.5 32346 25969 24385.5 25058 24468.5 25149 25553.5 25368 25978.5 24849 25319.5 Todatriol glucoside 32971.5 31222.5 27218.5 37190 61855 28795.5 37834 44947 32486.5 28314 43209 31647 28489 35136.5 51298.5 31644.5 29698.5 27561 38741 32205 32690 48592 33812.5 31650.5 30330 35882.5 37033.5 45368 37067.5 31597 33846 31747.5 41662 38724 46027.5 57718 39951 44856.5 54433 47775 54227 52894 27470.5 51868.5 41459.5 39032.5 31214.5 48832.5 35093 34945.5 50349.5 39464.5 41157 49633.5 40528.5 51479.5 53355 29565 29162.5 31613.5 29038 30900.5 32346 25969 24385.5 25058 24468.5 25149 25553.5 25368 25978.5 24849 25319.5 LPA(0:0/16:0) 145939.5 139067.5 162101.5 150723.5 168327 142004.5 131525 126223.5 157819.5 133310.5 147275.5 143136.5 156779.5 148130.5 114074.5 152685 144713 153326 151186 151103.5 175715.5 155864 156507 130505.5 151062.5 154908.5 147254 159022.5 149457.5 143169.5 173390.5 154388 153275 141310.5 154135 141580 150316.5 148882 161519 158589 155609 143128.5 125299.5 130255.5 139609.5 147440.5 137689 165939.5 151815 149645.5 131946 139677 152011 128410.5 150603 146583.5 151630.5 155574.5 166085.5 153907.5 157439.5 136889.5 153898 197030.5 218716 186212.5 221863 197311 220638.5 194707.5 208658.5 219552 214150.5 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 58957 60940 52788.5 55757.5 57890.5 54660.5 100444 182881.5 58331.5 56570 58896.5 60327 58407 60859 107945.5 56510.5 54996.5 54556 55611.5 57751 57734 71460 64225 60061.5 56380.5 57723 63977 64969.5 66796.5 65900.5 65570.5 59738 59063.5 70680.5 71694.5 69001 53720 73501.5 62835.5 60479.5 64604 71457.5 76438 87390.5 59693.5 62430.5 58198.5 96906 57814 61334 59669 62826.5 59424 54431.5 66266.5 137777.5 74240.5 60276.5 61019.5 64872.5 54533.5 61075.5 62359.5 54353 59057.5 57486.5 57357 53906 59136.5 56060.5 58560.5 57277.5 55786.5 (9E)-Valenciaxanthin 23844.5 22762 22746 24292 23085 21626.5 22348 25151 23310.5 19167 25561.5 21252 44984 19743.5 32331 21087 23754.5 22152 21051.5 25301 28854 23045.5 22277.5 19587 25199 21671.5 24228.5 18725.5 23954.5 23170 24388 24225.5 26676.5 22292.5 26093.5 26051.5 21755.5 26036 26362.5 29583 31352.5 28963 23801.5 22876.5 26020.5 23718 22590.5 25259.5 20925.5 23540 24543 23813 23164.5 21099 22319.5 24352.5 27390.5 22579 23840 20719.5 19970.5 20930.5 21225.5 21303.5 19725 25469 22278 21398.5 20404 21755 21721 19320 20536.5 25-Hydroxyvitamin D2 15555 14843.5 13341 19815 15028 11777 16931.5 13291 15551 13646.5 21964 13816 15728 13085 11971.5 11823.5 14769.5 13368.5 13459.5 16859.5 19090 25702.5 14699 10867 20791.5 16679 14717.5 11170 22073 12192 15620 12194 22474.5 21447 17604 20728 13701.5 31417 19251.5 19042 28159.5 25328.5 12220 17371.5 17801 13375.5 12202.5 18613 11269.5 13404.5 15219 13934 12395.5 11293.5 22256.5 18071.5 14732 12651.5 18476 10339.5 10750.5 13798 11812 11195 11308.5 10910 11008.5 10270.5 11023.5 11138.5 11133 11201.5 10692.5 3-Methyl-5-pentyl-2-furanpentadecanoic acid 15555 14843.5 13341 19815 15028 11777 16931.5 13291 15551 13646.5 21964 13816 15728 13085 11971.5 11823.5 14769.5 13368.5 13459.5 16859.5 19090 25702.5 14699 10867 20791.5 16679 14717.5 11170 22073 12192 15620 12194 22474.5 21447 17604 20728 13701.5 31417 19251.5 19042 28159.5 25328.5 12220 17371.5 17801 13375.5 12202.5 18613 11269.5 13404.5 15219 13934 12395.5 11293.5 22256.5 18071.5 14732 12651.5 18476 10339.5 10750.5 13798 11812 11195 11308.5 10910 11008.5 10270.5 11023.5 11138.5 11133 11201.5 10692.5 MG(22:1(13Z)/0:0/0:0) 67168.5 62757 57410.5 76918.5 68777.5 50548 62553 37682 51198 62359 119040.5 65132.5 52518.5 50840 35709.5 46036 66878.5 49816 63096 93143 49838.5 54694.5 65866 37398 100139 73438.5 61104.5 37328.5 60135.5 43739 74234.5 50185.5 122653 65425.5 100213 105718.5 61059 156677 107349 100885.5 132349 129742.5 46780.5 45917.5 89018.5 53017 41287 70477 43126.5 56939 60975 48205.5 44421 42996 55811.5 60875.5 68199.5 44348 57524.5 38899.5 38848.5 55298 39398.5 34555.5 33282 35338 36898 33664.5 33495 33458 34456 33757 33723.5 DG(8:0/13:0/0:0) 30045.5 18767 16811.5 18009 15946 14922.5 16213.5 12078.5 17511 14621.5 19149 14891 27708 21848 13250 13361.5 15489 16987 14785 19454.5 14677.5 13419 17546.5 12825.5 21662 17700.5 15510.5 11981 16498 15514 17490.5 17764.5 22225 19933.5 22564.5 21469 15833 22685 24948 19467.5 27385.5 21567.5 13166 13604 18076.5 14911 13555.5 19621.5 15863 15808 17569.5 14429 15272 12683.5 16094.5 18144 16451 16534 16714.5 11772 11568 16089.5 14108 11946 11008.5 11315.5 11271.5 11515.5 11014.5 11493 11703 11090.5 11271 24,25-Dihydroxyvitamin D 51321 53045.5 49506 58249 48328 52443.5 47372.5 46885.5 55915.5 37813 64029 44917.5 52739.5 48586 58132.5 45870 45880.5 46243 41475.5 52632.5 77818 61898.5 55209.5 37447.5 58435.5 45710 57284 39015 61677 46234 50279 53993 54283 49508 61455.5 44547.5 52868.5 57288 61383 58589 72236 58395 48274 49171 53123 47429.5 56141 50111 49295 55564 53764.5 58310.5 51711.5 38640 58824 53717.5 59744 36028.5 61124.5 47480 42320 52764 53877 33825.5 32109.5 32204.5 34580 33465 32140.5 33153.5 33555.5 32705 32167 (22Alpha)-hydroxy-5alpha-campestan-3-one 24691.5 34118 30869 27296.5 30154 32583 31257.5 33775.5 29065.5 32780.5 36653 33224 24390 22172 25745 30642.5 31807 26747 24514 25069.5 26578.5 31998.5 22194 18040 32658 25798 36105.5 27617.5 28154 24020.5 27870 30005 26120 19139 35046 30132 27978.5 36868.5 32716 35095.5 36779 34775 30404 23681.5 29421 30916.5 24145.5 27383 32503 39517 32234 27112.5 26580.5 35402.5 35967.5 27814 29671 21005 24424.5 27493.5 20537 23204 28391 14748.5 15126.5 15090.5 15324 15137.5 14853.5 15502 15552.5 14540 14595.5 Inositol 1,3,4-trisphosphate 10555.5 10674 10480.5 9725.5 10400 11590.5 10074.5 11878 10993 9619.5 9664 10362.5 11609.5 10784.5 10383 11691.5 10732 11061 10569.5 9715.5 10958 10985.5 10020.5 10918 10634.5 11153.5 11566.5 11626.5 11202 11335.5 11213 10623.5 10362 10053 10264 10242 10617.5 10582 11006 11248.5 10390 10113.5 10292.5 11419 10347 10319 11041.5 10564.5 10300 10924.5 10216.5 11244.5 10709 11819.5 11766 9956 9308 11972 10273 10912 10999.5 11351.5 10832.5 9285 10365.5 10267.5 9527.5 10747 9695 9618 10382.5 10889.5 10700.5 3-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol 18431.5 17530 17432.5 17518 18469.5 17658 18926.5 20265 18059.5 18272 17958 17839.5 18489.5 17915.5 104627.5 19098 17930.5 18079.5 17559 19312.5 18219.5 19102 19275 17563.5 17925.5 17815.5 18069 18818.5 19364.5 18500 18155.5 19000 18331.5 19131.5 18012 18275 17990 18366.5 17408.5 18711 18101 18232.5 18531.5 21176 18585.5 18167.5 17841 19882.5 18224.5 17845 17695 19500 18109 18048.5 21696.5 20393 21086.5 19041.5 17793.5 18374 17623.5 17831 17983.5 19818 19239.5 19997.5 19344.5 19678 19411.5 19380.5 20004 20333.5 20216 Moxifloxacin 18431.5 17530 17432.5 17518 18469.5 17658 18926.5 20265 18059.5 18272 17958 17839.5 18489.5 17915.5 104627.5 19098 17930.5 18079.5 17559 19312.5 18219.5 19102 19275 17563.5 17925.5 17815.5 18069 18818.5 19364.5 18500 18155.5 19000 18331.5 19131.5 18012 18275 17990 18366.5 17408.5 18711 18101 18232.5 18531.5 21176 18585.5 18167.5 17841 19882.5 18224.5 17845 17695 19500 18109 18048.5 21696.5 20393 21086.5 19041.5 17793.5 18374 17623.5 17831 17983.5 19818 19239.5 19997.5 19344.5 19678 19411.5 19380.5 20004 20333.5 20216 Taraxacolide 1-O-b-D-glucopyranoside 62976 70779.5 68691 60186.5 55501 59644 75016 79446 64757.5 75773.5 65982.5 70532.5 77180 68777.5 75093.5 61848.5 63137 64950.5 62557.5 73080.5 64458 78957.5 76187 79959.5 58621.5 61721 75869.5 78270 83438 74394 79302 88077 78625 77518.5 90353.5 75168.5 75112.5 76144 81798 73521 76384 78442.5 78491 80015 76817 72950 72946.5 69160 80379 70136 63265.5 69299 75809.5 64578.5 64808 71194.5 73347.5 78529.5 82520 98647.5 72263 63142 62167 68635 76673 66710.5 66680.5 74360.5 75213 66855.5 64879 69301.5 75167.5 Irbesartan 60883.5 93509.5 52309.5 58216 59989 66078 83497 60899 63899.5 54434 55382.5 59227 56375 65140 55318.5 56851 78148 59789 54814.5 77989.5 54730 55866 55505 66269 52076.5 52742.5 71020 77876 60157.5 69115.5 70216 62783 57651 55401 54094 71635 52528.5 52911.5 69103 57590.5 52984 62944.5 56806.5 53120.5 76066 62820 74106.5 65005.5 66130 70967.5 73850 64103.5 65063.5 66801 54096.5 59705.5 70478 75537.5 110728 54890.5 61777 57984.5 66672 46778.5 48302 47638.5 46944 47986.5 49016 48740 48540 48417 49224.5 Spirostane-3,6-dione 41937.5 35359 44101.5 45224.5 44099 40787.5 37437 34399.5 45976.5 32655.5 34205.5 38399 127349.5 31952 54281.5 37107 45019.5 40502 34381.5 46927.5 58657.5 33663 34038.5 37011 39097 36287.5 34615.5 32349.5 31066 32143.5 34236.5 33571.5 37904 39482.5 37863 44419.5 34547 44897.5 40432.5 53029.5 46685 39965.5 31603.5 32892.5 42664.5 31564 33553.5 51513 40853 38662.5 33740 41772 33759 48140 49310.5 36139 52227 44843.5 39732 29304.5 42038 35211 46037 39102.5 35396.5 40182 46937 39858 38269 37105 42319.5 39213.5 37275 Glyceryl lactooleate 32395.5 30089 29995 34561 32480 30645 25229.5 24889 31390 23015.5 32408 29895 50933.5 24460 29357.5 27276.5 33776 27273 25377 35888.5 35535.5 23976.5 29475.5 24582.5 37538 30045.5 30691.5 22939.5 29889.5 25872.5 26463.5 27277.5 41259 27341.5 36316 44465.5 27813 41195 42197 40676.5 56082 43509.5 55508.5 40811.5 36552.5 31072.5 54552.5 36326 25798.5 29189.5 35128.5 36548.5 27564.5 28664 28822.5 36570.5 34087 31249 41295 22712.5 24469.5 30109.5 28132.5 23450 24096 24989.5 26000 24689 23016 22925.5 24333 24262 24263.5 Ercalcitriol 37918.5 29026 34011 50196 43048 24391.5 34054.5 26320.5 34415.5 46811 36968 35343 34207.5 30143 23759.5 27129 31785.5 34997 28934.5 40013.5 33674 29833 31197 24814.5 41028 34689 38898 36761.5 35175 29119 33958.5 29750 33820 27237.5 33502 41299.5 26595 43521.5 43507 38472 47908 41157 26681.5 29305 44358.5 32660.5 30191 35502 33738.5 36561 29492.5 32104 28002 27348 35740 39974.5 33098 26071.5 34481 27600 28904.5 27505.5 29302 38873.5 36996 33073.5 49946 34803 37001 34757.5 37828 36882 38444.5 DG(8:0/i-14:0/0:0) 16201 17107 13996 17713 17181.5 12692.5 15243.5 10972 14606.5 15173 21812 15925.5 14113.5 14101 11252.5 13007.5 15037.5 13352 14094 18145.5 14226 13678 16185 11265 22321.5 16955.5 15164 11526.5 16721.5 12802.5 16220.5 13310.5 20506.5 15525.5 19071 23253.5 14191 24263.5 23807.5 20108 30090 25767 12805 12913 21286 14459 12166.5 17010.5 13129.5 14718.5 16111 13239 13089 11710.5 15091.5 18628 16277.5 12745 15964 10920 11031 14395 10888 10501.5 10201 10322 11383.5 9991 10593 10607 10340 9963 10293.5 Sulfamethoxazole N1-glucuronide 9101 9243.5 9285 11957 8910.5 9309 9093.5 9125.5 9214 9105 9711 9168 10004.5 9865.5 10890.5 9439.5 9405 9235 9123.5 9418.5 8936.5 9156.5 9298 9817 9272.5 9047.5 9036 9898 9115 9584.5 9555 8554 9339 9421 9306 9249 9016.5 9198.5 9476.5 9836.5 9226 9842.5 9086.5 9160.5 9468.5 9629 9572.5 9287 9804.5 8954 9325 9565.5 8869 9974.5 9295 8857.5 8996 9300.5 9078.5 9175.5 71808.5 9806 9262 9357 9346 10499.5 10409 10390 9606.5 9706 9524 9387 10099.5 1-(6Z,9Z,12Z-octadecatrienoyl)-glycero-3-phosphate 645106 863864.5 870063 591540.5 786597 838992 597399.5 673332.5 805977.5 664909 624562 746142 667977 574276 565916 571730 586095.5 561871 427480.5 406584.5 596384 840003 838245.5 697317 414457.5 806587.5 914116 1063549.5 875151.5 1029950 1239448.5 803256.5 1830937.5 958675.5 1729722 1652784 1191004 1770618 1084237 1492850 1221762 1827660 450384 450254 446602 428877.5 687256 1195782 675008 839376 1483117.5 1052827 916336 1052117.5 641872.5 1365025.5 569085.5 746690 770230 1135202 810406.5 820342.5 865759.5 429221.5 409580 414948.5 415710.5 410805.5 418100 417832.5 446798 431398 417441.5 3beta,7alpha-Dihydroxy-5-cholestenoate 90936 84955 77868 86863 113464.5 87484.5 88427 65418.5 84743 68898 83579.5 77072 71457 78567 72009.5 76205.5 81107.5 75102.5 72232 95619 103519.5 72616.5 77809 73856.5 93843 85622.5 99937 66066 92423.5 77008.5 91692 87192.5 123086.5 90375 134510.5 99988.5 80289.5 98543 138466 108284 139276.5 107899.5 67078.5 67631 88123.5 64439.5 88921.5 88027.5 79462 94901 80564 109702.5 77313.5 82937.5 80514.5 87802.5 82173 70255 91113.5 67282.5 71080 98869 93015 51959 50154 51833 53666 50170 51731 49531 52078 49946.5 50419.5 C29:3 58766.5 64887.5 65236 63190 73486.5 64263.5 62278 55764.5 62842.5 63680 78579 73936 64556.5 43293 49097.5 76940 67770 63614 58263.5 60983.5 65674.5 70098.5 63309 55422.5 69934.5 70886 69167 65627.5 79435 63125 66235 62302.5 71602 63401 73498 81017 78568.5 73217 74283.5 76538.5 100890.5 91530.5 62556.5 57916.5 68956 61259 56915.5 77246 66810 69505.5 80039.5 67517.5 62759.5 99633.5 69090 73243 58788 58512 66399 68271.5 64033 63965 64285 45808 48812 53527 54897 47443.5 48865 52087 56877.5 51814.5 44542 Luteolinidin 3-O-glucoside 18921.5 18143.5 22122.5 20877.5 18870 17159 15849.5 18349 16045.5 19983.5 18288 20103.5 18773.5 20879 35906 17505 18442 18982.5 15437.5 23005 17205.5 18960 20398.5 18730.5 14950 16583.5 18018.5 18079.5 17890 19348.5 19994.5 23652 18344.5 22026.5 18301.5 17585 20371.5 17683.5 18688 18138.5 17825 18050 25664.5 22298 16562.5 21988.5 24590.5 17500 19451.5 20400 18752 20011.5 22643 21512.5 15977 18465 18650.5 19613 19019.5 19684.5 28216 17258 17988.5 17978 18656 16791 16711.5 16500 19351 16157.5 15909.5 16686.5 17915.5 Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 18921.5 18143.5 22122.5 20877.5 18870 17159 15849.5 18349 16045.5 19983.5 18288 20103.5 18773.5 20879 35906 17505 18442 18982.5 15437.5 23005 17205.5 18960 20398.5 18730.5 14950 16583.5 18018.5 18079.5 17890 19348.5 19994.5 23652 18344.5 22026.5 18301.5 17585 20371.5 17683.5 18688 18138.5 17825 18050 25664.5 22298 16562.5 21988.5 24590.5 17500 19451.5 20400 18752 20011.5 22643 21512.5 15977 18465 18650.5 19613 19019.5 19684.5 28216 17258 17988.5 17978 18656 16791 16711.5 16500 19351 16157.5 15909.5 16686.5 17915.5 Tolmetin glucuronide 150457 16218.5 17567 16105 24781 15869.5 15955.5 16233 16277.5 16148.5 16189.5 16350 16463.5 26513.5 1414934 15942.5 15650.5 16101 15985.5 17253.5 15889 16651.5 16374.5 16745.5 15667.5 16326.5 16457 16684.5 15964.5 16825 16416.5 16545 17387.5 16868.5 17082.5 16780.5 16687.5 17254.5 16510 16607 16688.5 17280 17973 16914 15729.5 16244 16633.5 16559.5 16058.5 16219 16768 16409 16779 17206.5 16483 16573 15865.5 16529.5 16291.5 16196.5 17062.5 16150 16731.5 15526.5 15588 15787.5 15621 15831.5 16152 15402.5 15517.5 15431 15812.5 Floribundoside 24350 24435.5 28820.5 25663 23764 24972.5 25050.5 39176 23804 25885.5 23868.5 24880 24787.5 27400.5 34867 24818.5 26793 24695.5 23431 33650 21378 58318.5 26152.5 26384 21790 21375 25470 24855 23314.5 25707 24249.5 43160.5 24296.5 29559.5 23641.5 23879.5 24903.5 24765.5 24266.5 25181.5 22501 22830 38493.5 27437.5 21636 31604 29535 24698 30381.5 24033.5 24974 27721 33851 24336 25268.5 24562.5 26581 26389.5 26856 28207.5 29812.5 23840 25788 31352 36100.5 29159.5 24635.5 26414 38147.5 34816 25093 31258.5 43765.5 5-(3'',4'',5''-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5''-O-glucuronide 24350 24435.5 28820.5 25663 23764 24972.5 25050.5 39176 23804 25885.5 23868.5 24880 24787.5 27400.5 34867 24818.5 26793 24695.5 23431 33650 21378 58318.5 26152.5 26384 21790 21375 25470 24855 23314.5 25707 24249.5 43160.5 24296.5 29559.5 23641.5 23879.5 24903.5 24765.5 24266.5 25181.5 22501 22830 38493.5 27437.5 21636 31604 29535 24698 30381.5 24033.5 24974 27721 33851 24336 25268.5 24562.5 26581 26389.5 26856 28207.5 29812.5 23840 25788 31352 36100.5 29159.5 24635.5 26414 38147.5 34816 25093 31258.5 43765.5 (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 86981 68942 69153.5 80911.5 117669 70012 64548.5 56338 81155.5 97868 70605 71739.5 58821 51421.5 76489 68390 83024 74548.5 70649 83211 72679 85217.5 90377.5 84896.5 65052 72289.5 82063.5 83140.5 75737 213345.5 80193.5 99114 131043 418934 113511.5 95185.5 71353 87265.5 90551 73797.5 94555 98739.5 49744.5 88185 128941 82869.5 52476.5 94959.5 85797.5 94931.5 110860.5 97527.5 104276.5 59708 79392.5 88355.5 116258.5 81261 73815 60645 57133 102838.5 79665.5 55842 57132.5 54438 56614 52531 55126.5 54040 54979.5 54749 55277.5 3a,7a-Dihydroxycoprostanic acid 126937 108741 88049.5 134620 155580.5 94991.5 104169.5 66966.5 118031 93564.5 144006.5 102298.5 83304.5 96751 67512.5 89874 95570.5 88693 94958.5 110173.5 125966 92994 123745.5 63801 168018 118443 122362 66370 117758 81355 108492 94328.5 160326 109047 155659.5 166347 97457 188297.5 194599 176466.5 198465 202737 71334 84258.5 146200.5 97584.5 80664.5 130099.5 81827 111884 117090 120964 87607.5 72817.5 95166 116926 141517.5 82668 103306 67172.5 77613 101651 85041 93194 78853.5 87499 84033 72776.5 85734 78007 78909.5 78386.5 74150.5 Cloxacillin 12142.5 9661.5 12023 10420.5 10369.5 11486.5 10018.5 10466 11793 10089.5 9590.5 9067 11455 9805 13250.5 10054 10538 10786 10775 10019.5 11637.5 11981.5 9624.5 10738.5 11805.5 10034.5 10502.5 12651 11655.5 10463 10958 10540 11393.5 10844.5 11451.5 10968 10949 10852.5 10665.5 11255 11322 10631 10960 10802 10257.5 12593 11953.5 11470 9905 10144 11652 11195 10519 13229 11088.5 11231 14385 11646 9333 10322.5 10664.5 10920 10822.5 17349.5 18188 21621 18793.5 16028 18076.5 19066.5 17844.5 17943.5 16499 LPA(0:0/18:1(9Z)) 131166 127753.5 151130 134877 150187 128751 116495 112425.5 147439.5 122362 142076 139912 141381.5 130591 105736 129748 132781.5 140691 135634.5 129385.5 159115 152292 134079.5 117624 141268.5 144992.5 131785.5 146920.5 135151.5 120571 154328.5 132321 142854.5 127379 138619.5 129703.5 145056.5 138489 145796 145807 147000.5 131212 103171 115171.5 125739 129546.5 121482.5 146211 134086.5 132838 124151.5 120579.5 131344.5 117653 133134 132216 137586 138401 152904 136655.5 140641 123241.5 133483.5 182897 188735.5 169260 192134 170773 192547 174218 184463.5 187447.5 184169 Varanic acid 88213.5 94245.5 77924 126171 126090 69706.5 80201.5 69021 84843.5 80426.5 106556 76333 79960.5 95964 62880.5 80555 93559 88135.5 76608.5 108785 95567.5 72466 104961.5 71153 106963 96897.5 100629 63806 83492 70158 85829.5 86222.5 102361.5 86067.5 105480.5 124434 84537.5 110422.5 140053.5 123245.5 150999.5 128456.5 77380 76887.5 108555.5 86403.5 90509 105703.5 80112 94797.5 96933.5 97775 83972 62312.5 79922 90518 92039 86874 80251 66006 73769.5 85590.5 74808 58658.5 60414 55425.5 60253.5 61151 63217 57672.5 59803.5 56622 65013 5a-Cholestane-3a,7a,12a,25-tetrol 129111 101067 73977.5 154571 119399 76142 99926.5 61622 97644 97819.5 173104.5 104416 76116 85441 52688.5 74011.5 107030.5 78638 95768 114420 94134.5 114945.5 116040 55585 216085.5 111090.5 103635.5 59648.5 131701.5 73274.5 106967.5 80779 178593.5 90033.5 143226.5 169844.5 88850.5 178112.5 167478.5 191210.5 203168 230698 66432 76975.5 150401 93481.5 70495.5 128326 67312 101500.5 97004 126983 76476.5 59928 103485.5 114910 109068 67066 120033.5 55941 62620.5 89552 63367 47721 48407 47605 48521.5 47664 47767 46878 48239 47553 47431.5 14,16-Nonacosanedione 11460.5 11002.5 10762 14747.5 12753 9785 10256 8146 10991.5 10212.5 29487.5 11757 10578.5 9739 7668.5 12676.5 13336.5 9758.5 10858 12618 11751 10715.5 14165.5 10655.5 14629.5 10181.5 11298 9301 13666.5 10468.5 12189.5 9798.5 13546 9903.5 13783.5 15271.5 11719 12873 15605 13003 17952 16286 9371.5 10594 14227.5 11629 10790 13057 10113 11622.5 11342.5 11479 11546.5 9217.5 11255.5 14251.5 11437.5 11244 12447 10151 11435 10460.5 10041 10676 9789.5 10254.5 10113.5 11504 10120.5 9038 11668.5 9539 9637.5 {4,8-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1¬≥,‚Å∑]icosa-1(17),3,5,7(20),15,18-hexaen-11-yl}oxidanesulfonic acid 13835.5 13891 13906.5 13431.5 14091 14433.5 15419.5 13944 14137 13858.5 13374.5 16785 13827.5 15500 16784 17946.5 17524 14260 12741.5 13959 13622.5 14188 16463.5 14438 19958 20604.5 26051 14401 14395.5 27241 14627.5 13345 13983 12938 33401.5 14481 17234.5 47678.5 13339.5 15376.5 14750.5 15974 12839.5 15730.5 29313.5 15267 13735.5 13616.5 14503 14310 14663 15061.5 14945.5 14729 15077 15255.5 13566.5 13436 13758 13872.5 14654.5 14280 25769.5 13018 12852 13155.5 13323 14677.5 12692.5 14015 13756.5 14161 14002 8-Propanoylneosolaniol 30335 37014 33614.5 34499.5 31059.5 29597 33340 100154 28399.5 34457.5 33113 34407 31847 38762 76724 32515 33054 31934 31242 33437 31077 48746 35537.5 31590 28052 28233.5 34407 33165 32111 33880 43822.5 35398.5 32290 35688 35132.5 32469 33160.5 32855.5 33019.5 30996.5 34579 32840 39333.5 41489 31427 38910.5 37558 37829.5 35218.5 33396 32293 32466.5 35633.5 31130 31307.5 60375.5 71920.5 34612 33769 34191.5 32406.5 32540 37691 28705.5 28105 26428.5 28622 29117 29446 27340.5 27808 28356.5 31129 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 145704.5 150564 107168.5 221283 179877 82650 124781.5 71117 121221.5 96218 211122 108858.5 99079.5 132459 71552 96617.5 138759.5 114370.5 112303 171763.5 128049.5 93075 138798.5 67860.5 210357.5 172041.5 144363 73846.5 121841.5 90598.5 125771 95531 205235.5 133383.5 187587.5 239754 124929.5 212510.5 261694.5 232555 319398.5 261886.5 80523 95522.5 191857 119955.5 114027 203495 87865.5 128209.5 158133.5 131773 106273 81590.5 114309.5 142204.5 134407.5 113898 113397 65014 86976.5 129139 86784.5 54563 54900 53907 54991 54061 53860 54119 54617.5 53958.5 54578 (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 39350.5 30960 32989 44021 37338 25026.5 34799 22654.5 32667 30127.5 42520.5 35347 26111.5 29232.5 22443.5 27935 28053 31525.5 28518 39227.5 39439.5 27534 37208 21551 38823.5 37230.5 36359 25457.5 33136.5 27305.5 34469.5 29115 42363.5 28746.5 39473.5 37444.5 30506.5 41908 44143.5 42903 60502.5 44944.5 21929.5 23915.5 45555 32123 25207 35365 27453 30264.5 34802.5 30386.5 30149 24586.5 29677 34123 33912 23631 30682 29602.5 25823 31062 28437.5 27620 24607.5 26761.5 28569.5 23409.5 26889 24067 25775 23146.5 24213 DG(8:0/0:0/i-15:0) 76049.5 65547 56054 80073 62384 38283 61851.5 30725 50627.5 45613.5 128515.5 59617.5 48244 56450.5 31885.5 35801 58954.5 52569.5 50666 78949 53883.5 48033.5 56358.5 32120.5 100945.5 86300.5 55835.5 32397 57363 43223.5 68499.5 48505.5 118132 70759.5 108614.5 111190.5 67050 119125.5 125884 105432.5 147845 152726.5 38952 38574 98070 51192 40386.5 81928.5 38408.5 50298 54134 42941.5 38738.5 39899.5 54320 57180 64915 43939 56110.5 30944 33713 56847.5 31245.5 25637 25464.5 25259.5 26197 25317 25415 25268.5 25392 25123 25802 3''-Azido-3''-deoxy-5''- O-beta-D-glucopyranuronosylthymidine 10837 10366 10714.5 10911 10095 10007.5 10448 10845 10353.5 10792 10659 13573 10052 12665.5 12513.5 10579.5 9724 10423.5 14842 11318 10789 11252.5 10564 11762.5 10215 10462 10781.5 10776.5 10576.5 11123.5 10581 10189.5 12347.5 10656.5 11382.5 11147.5 11057.5 12228.5 10967.5 11126 10878.5 11092 10200.5 14022.5 10379 14414.5 13122 10633 17476 12071 9880 11681 11151 10991 10783.5 10711 10360 18111.5 10771 11011 9796 11009 10553 10350 9682.5 10386.5 9709.5 10368.5 9895.5 10535 10188.5 10199 10462 1,25-Dihydroxyvitamin D3-26,23-lactone 38338.5 34666.5 33625.5 35801 39247.5 34751.5 38226.5 35748.5 40114 35166.5 35772 36084 38497 35623 37099 35071 36335.5 35015.5 36417 38644 40502 34932.5 36636.5 32630 35623.5 52130.5 47905 33387.5 33131.5 34995.5 35358.5 39204 43760 35611 41811 36545.5 38240.5 44124.5 36887.5 48246 39243 36125 33397.5 36402.5 34433.5 35368 35570 35420.5 34920.5 36498 34896 39157.5 34972 34369.5 35473.5 34973.5 36155.5 36720 35818 36157.5 33301.5 34455 33817 87361 84836.5 78923.5 111925.5 86419 100216 130770.5 114328 104987.5 81750.5 1-a,24R,25-Trihydroxyvitamin D2 62272.5 79002 67402 114694 105119 52248 71623 45670 60543 57064.5 92370 57172.5 65385 112615 47545.5 52364 64801 64387.5 56040 69357.5 82625 58539.5 75924 51010 100401.5 80532.5 94609 50056 60244.5 53926.5 84041 61777 85941 92775.5 103478 135578 78521.5 94738 130296 127817.5 170419.5 116539 48935 63477 92802.5 71654.5 63179.5 91236.5 59580.5 95349 73952 90483 55327.5 45550.5 86475 87459 87206 58238.5 51096.5 42720.5 50643.5 81766 60963.5 45768.5 44231 42254 54399 46130 44944 46367 46835.5 44039 42775.5 Olmesartan 50745 53923.5 52342.5 48237 53286 49657 56203 58608.5 50702 55901 48875.5 57547 54129.5 47511.5 49839.5 54284 50291.5 50713 58228.5 63768 52024 55181 63456.5 55686 52298 54250 55062 56139.5 62908 58333.5 55290.5 62738 67099 59794.5 72739.5 62493 59250.5 66822 62689 61779 62225.5 69491.5 49368.5 59190 53625.5 47789.5 56968 54375.5 55146 54376.5 56768.5 55267.5 58363 67099.5 53888.5 57154 52921 79598.5 56717 189126.5 53346 51511 48987.5 42600 42377.5 44500.5 42286 44129.5 40805.5 43569 43854.5 42410 44581.5 Neoporrigenin B 52560.5 53548.5 46614 59148 61048 52889 48229 47609.5 58646.5 44106 52054 44892.5 46593.5 49721.5 60092.5 45595.5 51723.5 44722 40832.5 56268 57884 42947 46637 42756 57630 53363 58546.5 40447 47391 42845 51846.5 47851 57516.5 46800.5 57834.5 59173.5 52960 62554.5 67021 68033.5 72722.5 60301.5 43354 52870 52707 45410.5 46326.5 51682 46754.5 57597.5 56103.5 58679 44091 45785 50870 50340 55115 53270 46180 39538.5 42583.5 51028 50247.5 79369.5 77773.5 69812.5 98728 96185 86573.5 91821 94987 89812 81342 (3beta,5alpha,6beta,7alpha,22E,24R)-Ergosta-8,22-diene-3,5,6,7-tetrol 380706 394687.5 304474.5 1238237 745908 224159 375263.5 210185 334564 266227 548650 285757 311389.5 676295.5 215314.5 354417 378279.5 362114.5 288970 391609 541715.5 316766.5 513905 204520 659618.5 486413.5 630183.5 216170 326577 248160 352724.5 325023 460971.5 459034 618843 770922.5 406610.5 630598 827045 808429 1050620.5 733888 218063 267152 587068.5 322890.5 385444 722454 263452 480686.5 372584 711188.5 268100 222025 490252.5 478075 408392.5 273279.5 221004 197337 251180.5 442849.5 248179.5 157994.5 162982 155873.5 160072 157325.5 157750 157202 158690.5 156942 158357.5 4-Hydroxy-5-(3'',4'',5''-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 90263.5 12592.5 13305.5 14437 15213.5 12858 14181.5 15986.5 13438 13802 12252 12498.5 14437.5 19803 86980.5 13737.5 12301.5 12670 14303.5 14953.5 14348 15422.5 13986.5 14933.5 13444.5 13369 13921.5 15338.5 13722.5 13426.5 14804.5 13712 13954 13454 14219.5 14344 12656 15943.5 13751.5 14287.5 14196 13766.5 22824.5 13257 13503 14446 13805.5 13550 13442.5 13482.5 14094 14736.5 14101.5 13278.5 14285.5 14820.5 16672.5 14685.5 13481 14260.5 14429 14574 13987 13484 13083.5 13707.5 13593 13669.5 12864.5 12452.5 13501 12956 13557.5 Asperagenin 113126.5 104144.5 91212 117896 116928.5 90916.5 109087.5 83311.5 129224.5 94160.5 137076.5 92904.5 85950 93990 70934 87436.5 101187 94314.5 87575.5 115771 122049.5 100740.5 119088.5 79051 158870 116248.5 113633 66943 118855.5 76861 101683 106073.5 134022 106304 134310 156945 106095 168773 172308 156711 180988 176924 76904 82346.5 133193.5 84605 85632.5 123944.5 77775 129277.5 103866.5 123161 84194 75084.5 110086 106376 126504 79942 87124 76048.5 70356.5 95819.5 89862 70849 70948.5 69320.5 76727 71775.5 72168 69637 72915 68860.5 70232.5 6-Deoxodolichosterone 345630.5 326566 262558 609755 583192 205254 306351 182828 308137.5 259538 534550 274767 264179 400770.5 163315 259359 301966.5 287718 281269.5 356046 381767 291316.5 396632 173700 606241.5 398757 418886.5 179992.5 336069 213556 317615 258568.5 427038 336516.5 487713.5 571392.5 314794.5 579023 652663 617275 822909.5 678521 185334 244811.5 541169.5 300500.5 285428.5 612417 212984 385713 318720.5 558779 249174 199834.5 346964 380769.5 355459 225069.5 227213.5 172232.5 208845 337636.5 212884.5 128898.5 132353.5 127778.5 129493.5 128495 128477 128115 128932.5 128035.5 130158.5 6-Deoxocastasterone 308336 281075.5 223320 482845 406516 176724.5 284033.5 146724 238444 238063 523992 258898 230794.5 318218.5 135094 201452.5 261780.5 230256.5 247303.5 305532 281861.5 243839 303057.5 141727.5 557681.5 339393 309425 144458 265582.5 176300 301163 224905.5 466598 289385.5 418365 479020 268693.5 492635.5 550349 496622.5 650700.5 560100 161535 202095.5 445967.5 254087.5 219482 461654 174581.5 289331.5 256583.5 390251 202308 172633.5 271869.5 276219.5 315909.5 177303 230116.5 141681.5 171160 272510.5 167905.5 102322 104887 102670 103133 102912.5 102972.5 102599 103205 102210.5 103092.5 C30:1 23295.5 22643.5 20928 28447.5 24935 20144.5 25941 19990.5 22009.5 23224 28098 23129 25078 22179 23833 20755 22262 20907 21640 24610 25375.5 22423 22474 20544 28422.5 24136 22660.5 17933.5 23133 21752 22220.5 22031 26913.5 22012 25079 27879 21980.5 28694.5 28874.5 29753 32615.5 31924.5 21258 22060.5 28264.5 21533.5 21362 25990.5 20659.5 24042.5 21877 25388.5 21011 20666.5 22052.5 24514.5 32575.5 20589 21941.5 19107.5 21113 22518.5 22722 24452.5 22722 26170 23536 22447 24604 21907 27453 23077 21937.5 5b-Cholestane-3a,7a,12a,23S,25-pentol 101886 98695 68276 130768.5 101728 61170.5 94034.5 48341.5 80653 71680.5 164659.5 87477.5 63632 83817.5 50223 60721.5 89180 73703.5 77422 108818 89265.5 71245 97498 49035 153716.5 100258 91939.5 47500.5 84496.5 61880.5 96300.5 71119.5 169994.5 86376 132520 137160.5 83296 152534.5 160082 162233 206104.5 175803.5 60302.5 58186 136622 78603.5 63014.5 120544 57691.5 78531 94424.5 83838 65797 58019.5 82665.5 87376.5 106377.5 63693.5 106911 49099 52674 88094 51041 44502 44136 43447.5 44034 43342.5 43303 43813.5 44525 43097.5 43798 LysoPE(0:0/16:0) 255997.5 226600.5 305112.5 278247.5 310988 255758 216992.5 201259.5 266333 212070.5 253729.5 244839.5 245690.5 241092 189650.5 241823 258168.5 252314.5 259960.5 236855.5 268566 226238 230493 238272 230187 282592.5 234173.5 256189.5 228741.5 223481 252885 220244.5 247785.5 236457 243766 248450.5 216795.5 274877 245482.5 259609.5 240939.5 217369.5 176533.5 200715 239071 226221 198206.5 263477.5 226400 251275.5 215284 215655 230512.5 221979.5 267408 259742.5 253060 220641 244236 242845 243909.5 244617.5 276120 700670.5 786542.5 670589.5 855681.5 573165 691830 677545 710742 666450 575180 27-Norcholestanehexol 64499 61145 43439 76611.5 81604.5 43858 48941.5 37012.5 65674.5 43734 68295.5 47402 49148.5 49187.5 36877 44784.5 56335 50145.5 53229 64527.5 57933.5 40946 63519 33308 75949 62168 60149.5 34289 52648 42215 47866.5 41359 73578.5 46285 68684.5 88318 51993.5 76368 88869.5 87648 106363 88361 50564 47027 70838.5 50945.5 60553.5 69708.5 39052 60590 61401 58536 48501 37460 51246.5 65024.5 54362.5 48507 53158 36524.5 40394.5 51646 42235 34244 35120 33308.5 35964 33563.5 34290.5 33535 34362 33633 34228 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid 13534.5 13561 12933 14875.5 13756.5 12441.5 14144 15779 12936 14221.5 14462.5 15476 14129.5 16688.5 17365 14244 14019 13814 13233 16006.5 13337 14932 15689.5 14294.5 12449.5 12699.5 13218.5 12444 13329 167044.5 14008.5 17494 12911.5 15733 13879.5 13118.5 15884 13621.5 13862 13261.5 13351.5 13156.5 15488.5 15231.5 12873 15815.5 16907 13719 15598 15283 13595 14048 15715.5 13886 12858.5 13378 15264.5 14344.5 14969 14234 14970 13781 14255.5 12362.5 13199 12040 12353 12346.5 13253.5 12213.5 12181 12390 13084.5 12-Hydroxynevirapine glucuronide 30074 36033 33180 37742.5 26650.5 27217.5 29315.5 38387.5 25927 56981 36003.5 40944.5 35109.5 41816 31678.5 32989.5 36363.5 38982.5 29150.5 50891 32644.5 43480 49079 34833.5 27121 28077 34714.5 29048.5 28965 60856 36931 58243 30415 41750 33900 27845 40601.5 28531.5 33300 26285 26225 29720 56199 42441.5 33823 46255.5 55244.5 28551.5 43615 38603.5 29214 33639.5 49238 27992.5 27085 27761.5 38865.5 38224 43561 40862.5 40466 30192.5 30875 31287.5 33355.5 28475 28960.5 29600.5 32739 28164.5 29593 29410 34438.5 6-({2-[4,6-dihydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-2-methoxyphenyl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 30074 36033 33180 37742.5 26650.5 27217.5 29315.5 38387.5 25927 56981 36003.5 40944.5 35109.5 41816 31678.5 32989.5 36363.5 38982.5 29150.5 50891 32644.5 43480 49079 34833.5 27121 28077 34714.5 29048.5 28965 60856 36931 58243 30415 41750 33900 27845 40601.5 28531.5 33300 26285 26225 29720 56199 42441.5 33823 46255.5 55244.5 28551.5 43615 38603.5 29214 33639.5 49238 27992.5 27085 27761.5 38865.5 38224 43561 40862.5 40466 30192.5 30875 31287.5 33355.5 28475 28960.5 29600.5 32739 28164.5 29593 29410 34438.5 a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose 29001 32475 28156 32019 25063 27529 28601.5 31706 28462 35551.5 30642.5 33054 31439 35062.5 29981.5 28550 30471.5 33994 29586 37438 30129 35983.5 36773 28442.5 27024 25040 33526 30537 33172 44901 29808 38933 26938.5 35711.5 31748.5 32544.5 31012.5 28800.5 30334 30108 29098 35040.5 34887.5 36019 30181.5 34991 37837 30953 35931 30276 35551.5 29223.5 36488.5 27637.5 27533.5 30251.5 34457 33639 35747 30910.5 33725 27724 29669 26157 25074.5 22799 24207 24499 25043 23457.5 23734 23804.5 26789.5 5-Pentacosyl-1,3-benzenediol 18309.5 19127.5 19003.5 22042 20293 18332 18514.5 18404 18695.5 18863 20691.5 18844 19717 20536 17629.5 18287.5 18793.5 19012.5 18855 19651 19189 19527.5 19935 18219.5 22013.5 19308 19304 17913 20648 18357 19838 18907 20466 19647.5 20789 20773.5 19390 19992 21145 20165.5 22457.5 20767.5 18501.5 17846.5 20302 19129 19178 19550.5 18609.5 18678.5 18437.5 19727 19304 18620 18747.5 20123 20280.5 19024 19566 18857.5 18556.5 19415 18344 18925.5 19685.5 19136 20274 19130 19700 19064 19819 18156.5 19433 6-Cinnamoyl-1-galloylglucose 12466 11569 12589.5 13400.5 14059.5 13230.5 13322 14871 12715 13215.5 13596.5 14550.5 14604 14990 13449.5 14297 13736.5 15546 13876 15712 13432 13768.5 14555 19350.5 14106 13878 12969.5 14290 13378 13758.5 13164 15195.5 12289.5 14279.5 12449 13446.5 14098.5 17729 12669 13053 13020.5 13214.5 15188.5 15601.5 13091.5 14811 15299 12247.5 15833.5 14610 12959.5 14635.5 14655.5 13221 13697.5 12739 14044.5 17174 13262 16335.5 13868.5 13456 12802 11997.5 13200 13795.5 13508 13131.5 12808.5 13529 12171 13606.5 13444.5 Dolichosterone 127792.5 142662 123012.5 189281 164914.5 108333.5 123377.5 131494.5 117697 156912.5 176350.5 129034 123286 152187.5 103933.5 127837 145718 145014 120389 166109.5 138613.5 120078 173909.5 114270.5 152065 142570 152815 97586.5 125415.5 109978.5 160784.5 151458 148723 133248.5 166284 181967.5 136469.5 165451.5 200165.5 169273 225916.5 186899.5 134080 125363 167230.5 141397.5 170724.5 149159 124764.5 152494.5 143817.5 148011.5 139877 98398.5 122934 128892.5 132657.5 136119.5 142662 133493.5 137608.5 122380 114595.5 97526 105484.5 88583.5 96888 96888 100110 88269 94089.5 90567 99010.5 Ginsenoyne M 39733 42414 41273.5 54675 49932.5 38691.5 42635.5 46382 37841 48506.5 62319.5 47945.5 43959.5 49828 33539 40254 42904.5 42390.5 37913.5 56037 40776 43658 60159 36389.5 53268.5 48053.5 49052 34237 43038.5 37316 49283 53800.5 46999 44191.5 55537 59707.5 45184.5 50306.5 64546.5 56136 62731.5 60661.5 47348 43052.5 55864 49880 48703 43809.5 39620.5 45080 46818.5 43426.5 48216 32561.5 39294.5 42110 45990.5 46550 52035 48674.5 42370.5 40680 38559 34480.5 33516.5 32158.5 34495 34380.5 35707 31026.5 33282 29706.5 35632 3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5,6,7-trihydroxy-2-(3-hydroxyphenyl)-1Œª‚Å¥-chromen-1-ylium 9310.5 9501.5 9687.5 10134 9209.5 8875 9417 9911.5 9063 9742 8872 9068.5 9808 9281 9941.5 8932 8662.5 9723 10070 10114.5 9875.5 9529 9539.5 10608.5 10294 8863.5 9828 10610.5 9858.5 9492 10087.5 9938.5 9005.5 8940.5 8818 9556.5 9170.5 9199 10097.5 9766.5 8809 9558.5 9269 8930.5 9484.5 10750.5 10501.5 9340.5 10378 9782.5 9794.5 10026 9551 9649 9814 8973.5 9046 10622 9809.5 10355.5 9996.5 10455 9863 9219 9403 9663 8897.5 9768.5 9264 8994 9217 9770 9363 LysoPC(14:0) 66417 58716.5 75564 67520 70222 70620.5 63440.5 50850 71975 53639 77242 63196.5 71252.5 65349 51454.5 70719 63514.5 67437 63588.5 66420.5 70739.5 56625.5 61178 57110.5 64629 74204.5 64941 66432.5 75325.5 63423.5 65026 64878.5 70665.5 59898.5 60859.5 62549 60616.5 75489 74166.5 80613.5 67651.5 76367.5 51674 127497 69155 81237 61270 70390.5 64742 67613.5 55712.5 62940 62273.5 58402 73321 61158 61510 59402.5 61196.5 58488.5 63894.5 68851 67938 105961.5 102067.5 104025.5 124170.5 106457 101921 101086 113292 94278.5 95684 [(1-{10-butanoyl-5,7-dihydroxy-8,8-dimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-4-yl}propan-2-yl)oxy]sulfonic acid 20951.5 18367 15685 18513 16890 15477.5 17433.5 17876 17081.5 16049.5 19096 16270.5 15472 18956.5 22457 16379 17421 16469 16384 18086.5 16388.5 17984 16908 18169.5 17543.5 19427 17023 17685 17478.5 17310.5 17211.5 18161 16259 18257.5 16602 20259 18004 16347 20126 16936.5 19267 18642.5 19460.5 17201.5 17006 18132 20146 17471.5 18070.5 17695 17045.5 18146 18215.5 16923 18262 16850.5 20081.5 17696.5 18116.5 16542.5 16930.5 16079 16774 14250 14039.5 14662 14155 14947 14615.5 13950.5 13833.5 14274.5 15804 17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione 59262.5 56805.5 52149 62913.5 55440 55136 55784.5 49307.5 65006 50845 53026 53144 52519 56939.5 55793 52924.5 53369 55433.5 56879 60345 59166 50147 54358 48097 59703.5 58002.5 52169 50163 59879.5 56218 53753 61984.5 65340.5 59912.5 64866.5 57293 56251.5 61824.5 69257.5 71012.5 66906.5 63949.5 57901 58938 59551.5 55006 51600.5 64090.5 57989 62468.5 54589 67923 54176.5 53390.5 58162 63864.5 60382 48292 49052 52403 55686.5 55955 58185.5 68226.5 57072.5 58451.5 77755 62618.5 59453 56130 60879 63096 55716 2,3-bis(Acetyloxy)propyl icosanoate 53433.5 50112.5 40003 66569 50943 35750.5 49660 31259.5 42220 39512 84785 47742.5 36154.5 46357 28694 34631.5 48531 41780 46980 57825.5 49231 38981 49428.5 26722 77799.5 61247.5 48571 28787.5 45124.5 35360 48746.5 39283 85097.5 46020 73572.5 73304.5 44861.5 80832 80080 84689 97723.5 104297 35588 38299.5 72883.5 42436.5 34541.5 63213.5 32922 45544.5 53762 50208.5 34987.5 32561.5 44054 48381 58485.5 36825 51710 28615.5 30470 46961.5 31065.5 25197 24785 24719.5 25826 24775.5 25232 24830 25001 25255.5 24621.5 (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione 203023.5 201924 196492.5 208855 214179.5 199717 211589 199080 224884 201854 205334 198936 209334.5 201564.5 198529 196098.5 199688 200507.5 205634 205405.5 214504 198911 209406 193698 210077 199948.5 205718 199218.5 204304 198672 200256 199779 210088 199732 226937 206529.5 202835 211886 215803 218852 217460 212954.5 194830.5 201820 207143.5 198050.5 199340.5 204423.5 195098 208957 202185.5 207675.5 201747 194323.5 204774.5 204746.5 206900 196209 202344.5 193886.5 209303 216766 205479.5 235966 224876.5 219499.5 295754 238154 222851.5 219444 230480 216211 217341.5 10-Formyl-THF 39416.5 39942.5 39313.5 38912 39711.5 39498.5 38999.5 39593 39104.5 42107.5 51479 40063 39853.5 39460 40329.5 41767.5 39857.5 39789.5 38725 41838 40152.5 40036 39384 39519 40147 38741 39656.5 39432 39063 41033.5 39284.5 39645.5 38310.5 38471 38971.5 38433.5 38211.5 38160.5 39297 38183.5 38299 39387 37125.5 40498.5 38656.5 39112 38546 38981 39193.5 37759 40678.5 39344.5 40512 39944 39242 40797 39043 40051 38446.5 40097.5 40614 39756 38518 36645.5 36310 36352.5 36374.5 36397 36017 36160.5 36337 36679 36583 Lucidenic acid L 32021 31612.5 33945.5 32617 33684.5 31996 32615 43552.5 31973 31761.5 31504.5 31932 56424.5 35618 32702.5 34617 34597 33375 31347 35897.5 34601.5 35059.5 33085.5 31264 31549 31612 34533.5 37684 32643 32277 31273 32445 35743.5 36282 34748 36561.5 36939 38632 35636.5 39835 37211 35035 35625.5 32564 34459 30426.5 33207 34311 31595.5 32009 33045 34998.5 32577.5 39976.5 33145 34921.5 32616.5 37961 33806.5 32345.5 32729 31727 33988.5 34022.5 33591 32873 35088.5 35813.5 34726.5 34117 33088.5 31920 36675.5 Hydrocortamate 94048.5 103552.5 97355.5 85000 97436 89894 98196 102765 96858 93109 99051 106565.5 98739 110103 102036.5 113068 103299.5 97508.5 106763.5 97211.5 99683.5 82297 82643 86580 86999 97176.5 89111 89697 91610 89512 85667 90586.5 100431 92087 99706.5 91276 90865.5 97992.5 92460.5 95840.5 97457 92702.5 135924.5 105199 117547 100218 110331.5 104580.5 93320 97485 98495.5 105808.5 87955 124735 95502.5 107946 106445 95895 95414.5 97427 104907.5 102987 104837.5 97076.5 94599.5 89571.5 91132 92056.5 91267 94932 93305.5 91392.5 92674.5 Austalide H 40144 40669.5 57813 48478 45976.5 40895.5 43313 43897.5 48299.5 39434 48434 47301.5 46647 52311.5 46521.5 46283.5 50895 39568.5 45662 44570 44688.5 59420 45875 43687 45856.5 46447 51914 45688.5 56982 42690.5 49693 41124.5 60291.5 50246 59329 54853 57895 55214.5 58654 54909.5 65378 55016 36678 40129.5 40624 39335.5 39964.5 50676.5 39805 41259 44499 51247 41649.5 38063 53481.5 52204.5 55933 40975 42556.5 50538 47276.5 38171 48061 86995 70806.5 79399.5 68256.5 77957.5 79753.5 67009 76185.5 66129 83228 Brassinolide 103444.5 101983.5 78040 137816.5 145241.5 72614 91756 61812.5 95499.5 71014.5 132470.5 78221.5 77022.5 100844 59987.5 70820 95007 88024.5 85505 120625 107792 71786.5 100525 54763.5 142803 110930 117367 58019 97253.5 74197 88338.5 78271 143645 96729 131266.5 165456 100711.5 159816.5 169145.5 164604 202115.5 174128 64545 75649 125488.5 82249 79393.5 128556.5 69714.5 101677.5 105840 107083 73227 67279.5 91620.5 105326.5 99633 81041.5 91443 55395 65865.5 97239.5 69470.5 62351 65624.5 67749 71241.5 67472 63725 62673 68963.5 63492.5 65677 18alpha-Hydroxyglycyrrhetic acid 96871.5 100330.5 83074.5 142201.5 131308.5 78426.5 94716 76952 99237.5 81006 119777.5 81507.5 87086.5 102511 67080.5 80372 91007.5 84071.5 83657 110837.5 109621 82208 116904.5 68039.5 129278 107430 108173.5 74500 92551.5 79762 91147 82574.5 113959.5 92638 127903.5 124729.5 92996 127879 156103 138258.5 174602.5 143039.5 68542.5 80360 122531.5 86100.5 101481.5 124578 74626.5 106159.5 95929.5 127791.5 86679.5 67587 96888.5 99735 96748 81818 81423.5 67783 79946.5 99124.5 87065 96092 75622 75015.5 122507.5 83777 78909 72665.5 75348.5 69313.5 76367 Ganoderiol H 210212.5 210950 142314 477397.5 372381 117475 179173.5 115595 183288.5 126495.5 257133 148102 166287.5 242419 110579.5 157333 196761 164570 148396.5 244862 257858.5 136467.5 214359 105525.5 298456.5 232620.5 252183.5 108848 182685.5 138628 161566 137061 236592 170276.5 259738.5 310470 166790 249545 371827 314837.5 389421 352097.5 109829.5 144444.5 299055.5 168607.5 185350 350113.5 124712.5 239302.5 202737.5 314045 168916.5 111878.5 187048.5 219980.5 204337.5 161067.5 146665 99941 128199 209336.5 142615.5 81878.5 82518 80387 82471.5 82194 81955.5 81431.5 81264.5 80741.5 82666.5 3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,6,7-tetrahydroxy-8aH-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 18099.5 8566.5 8173 9591.5 10220 8370 8632.5 8479.5 8725 8651.5 8676.5 8681 8952 10061.5 111728.5 8279 8627 8553 8962 8977 8581 9052 8091 8931 9378 8414 8631.5 8589 8707 8501.5 8744 8864 8845 8451 8768.5 8495.5 8709.5 8775.5 9181 9336.5 9579 9465 8529 9254 9753.5 9164.5 8598 8794.5 8233.5 8539.5 9089 8714.5 8419.5 8345.5 8901.5 8223 8530.5 8802.5 8576 8245.5 10802 8982.5 8802.5 8378 8308 8210.5 8882 8510 8311 8194.5 8158.5 8868.5 8984.5 PA(8:0/a-13:0) 94728 99824.5 90563 100719 96344 92869 95959.5 89754 98423 92510 102284.5 94310 96642.5 89200 88503.5 93707.5 98471 91828.5 90531.5 91638.5 102356 97292 97872.5 87814 95011 97961 92545 93556.5 98559 92309 94922 92803.5 106881.5 94811 104827.5 114785.5 97130 110328 105833 98213 126182 105860.5 94544.5 98695.5 93529.5 91467 98651 102308 91808.5 99220.5 104409 105998.5 94082 90179 98371.5 92938 97413.5 97787 92909 90348.5 94480.5 98630 90761.5 99855.5 97341.5 92258 103166 97700 91469 92829.5 93361.5 96178 90617.5 3,4,5-trihydroxy-6-{2,3,4,6-tetrahydroxy-5-[3-(4-methoxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid 20898 26511.5 23566.5 31801 18513 20330 22089 32835.5 18294 28457 28623.5 29769.5 26547.5 34296.5 25712 23605.5 25322 30299.5 20107.5 33722.5 24664 33185.5 37527.5 22054.5 18553 18879 26192.5 19132 19679.5 24072.5 27558.5 37968.5 18351 28742.5 22049.5 18406.5 29484.5 19995.5 24164 18611 22305.5 20048.5 40636 37495 25081 39000.5 40933 19237.5 29510 29837 21891 27769 35579.5 19112 17821.5 18230.5 26631.5 25260.5 31908.5 37529 31214.5 21605 22071.5 21315.5 24247.5 20041 20262.5 21423.5 22567.5 19545 20419 21185.5 23762 6-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H-pyrano[2,3-f]chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 23351.5 25491 25023.5 30071.5 23330.5 24982 25562.5 29873.5 22606 29604 27214 28101 27489 31529 26424.5 25708 25291.5 27897.5 22583 31238.5 24975 30633.5 33745.5 25894 22067.5 23168.5 25199 23031.5 24360.5 28912.5 28019 33027 22868.5 27238.5 25409 22691 26484.5 24193 25813 22328 23963.5 23977.5 30768.5 31161.5 26462 33949.5 36962.5 23761 28129.5 27626 25103 28944 31796 23003.5 22848.5 23009 28220.5 27104.5 28775 32206.5 27923 24328.5 23419.5 23166.5 24723.5 20977 21999.5 22554 23833 21985.5 23413 22605.5 24389.5 2-Methyl-1-hydroxypropyl-ThPP 14676 12359 12204 16470 11204.5 10437 12605 12613.5 10831 13339 14402 13612 11920.5 13894.5 46889.5 12544.5 12968.5 11364.5 11766.5 14555.5 11616.5 16231 13449.5 11038.5 12092.5 11767.5 12733 11201 11391 11195.5 11987 13642 12619 12984 12375.5 11929.5 13254.5 12485 12859.5 11890 13846.5 12003.5 15655 15077.5 13246.5 18868 19053.5 11882 10882.5 14435.5 11538.5 14114 14569.5 11850.5 11253 10349.5 12114.5 11573 12063 15043 12257 11246 10275 11665 14535 11087 11055 12334 12360 10242.5 12118 11445 12259.5 TG(8:0/8:0/10:0) 44627 41515.5 30783.5 58237.5 43368 25073.5 44157 22669.5 33387 32457.5 85825.5 39838.5 27261.5 37896.5 21336.5 24548.5 40823 33598 34386.5 53017 40206.5 31958 36039.5 22018.5 68184.5 48792 38401 22289.5 34919 27378.5 44615.5 32776 78269.5 41919.5 68268 60506 37656.5 78029.5 64816.5 67872 97609 101779 29185 26945.5 66142.5 35231 25146 55836.5 24593.5 34161 37002.5 35025.5 25050.5 28926.5 41638 39350.5 47089.5 26247.5 36814 21799 22245.5 42461 22571.5 18203.5 18298.5 17776 18389.5 17899.5 17830 17784 17810 17776 17905 LysoPE(0:0/20:4(5Z,8Z,11Z,14Z)) 424147.5 373129.5 432362 405922.5 435974.5 377180 363412.5 368052 412409 396153 399354 387926.5 360902 377351 337353 394081 395491.5 380785.5 387329 403651.5 401300.5 360472 356201.5 439983 406049 458490 378013 362879.5 399766.5 373448.5 438659 383424.5 371536.5 361862.5 368108 375896.5 350276.5 382362.5 412545.5 377105.5 427733.5 368841.5 322607 324996.5 397972.5 403757.5 344273.5 443399.5 411519 404577 430279.5 384917.5 414256 371111 403741.5 398496.5 487508 378469.5 424836.5 413891.5 386351 370018 425690.5 1813090 1859031.5 1665668 2140255 1298816.5 1781821.5 1465424.5 1665362.5 1627356.5 1275405 6-({4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20481.5 21665 20934 35402.5 41283 19964.5 21003.5 22028.5 21046 21943 25561.5 22575 20006 31959 19890 20646.5 20337 20332 45562.5 22940 23251.5 26670 28264.5 27991.5 19423.5 19214.5 22591 26994 22567 23735 23566 32465 25512.5 53502 33036 21048.5 42895 33447.5 25470.5 29725 33297 30467 24452 40588.5 30169 31396.5 25574.5 25972.5 31822.5 42462.5 41978 30126.5 60639.5 37749 27305.5 20834.5 21782 41657.5 21584.5 27434.5 22814 19649.5 20933 20210.5 21671 20264 21537.5 20856 21045 19481.5 20384.5 20292 21124 Medicagenic acid 113668.5 116620.5 102505.5 127031.5 128992.5 104847 118245 108652 119350 104960 120896.5 106136.5 105127 112241.5 102131 103563.5 114911.5 108725 106994 126979 120980 102854 122870 96091.5 127094 118527.5 120115 96366.5 111774.5 107106 113896.5 103901 126586 108564.5 141911 144691 108782 130288 142277.5 138040.5 153267 134658 92611 104428 119388.5 104256.5 106796.5 125811 99681.5 118577 122611 125805 104950 97248.5 114244.5 115304 118814.5 104026 108952.5 96015.5 101039 115997.5 104625 183597.5 180750.5 158553.5 222883.5 174456 185199 165523 164505 164904 174130.5 beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose 15800 14863.5 14839.5 15633 15392 14780 14946.5 15039.5 15555.5 15417 15012.5 14192 15980.5 31016 16724.5 14865.5 14325 17161 15696 16418 15231 15589 15446.5 15308.5 15435 15472.5 15207 15557.5 15382.5 14993 16156.5 15240.5 15729.5 16118.5 15905.5 15379.5 15038 16177.5 15384 14888.5 16041.5 15590 14698 16618.5 14989 15974.5 15361 16855 15775 15435.5 16163.5 16344.5 16969 15419.5 15453.5 15396.5 16250.5 15812 15403 15614.5 14901 16117 15022.5 16486 15701.5 15399.5 16124.5 15659 15447.5 15017.5 15835.5 15976 15148.5 Hypericin 11861 10787 11816.5 12982.5 12281.5 11463 11788.5 11714.5 12894 26973 10945.5 11212.5 11503 10997 11680.5 11876 11414.5 11797.5 11959 10739.5 11395.5 11475.5 11691 12509.5 11499 11861.5 11089.5 11748 11810.5 12426.5 11446.5 11635.5 10892.5 11373 10679 11716.5 11241 12017 10744 11127 12353.5 12582 12794 12099 11202 13631.5 12710.5 11529 11073 11196 11607.5 12380 11893 12212 11857.5 11400.5 12135.5 11321 11096.5 11629 10962.5 10873 11123.5 10498.5 11245 11799 11255.5 11449 11773.5 10950.5 10930 11294.5 11659.5 Triose 51333.5 47296.5 49044.5 54599 52176.5 49397.5 45890 53280 46581 47248 48950.5 46699 47044.5 58676.5 49961 50383 47502 49877.5 57413 47544.5 48290.5 50258.5 53923 53333 44963.5 47663 47755.5 52893.5 49701 49902.5 49674.5 49835 50882.5 64011.5 54557 48338.5 61935 54017 51401.5 52557 53193.5 52188 49555 56420 49690.5 50913.5 50552 51242.5 52621 53284 53833.5 52475 136345.5 53183.5 50737.5 47459 46608.5 50076.5 54524.5 50167 46341 48615 45944 55844.5 58614.5 55758 62203 52489.5 57375.5 57481.5 59127 56541 61364.5 Ceanothine B 60976 65007.5 61574.5 67369 58384.5 60950.5 52457 55763 57611 53732.5 55695 54733.5 62992.5 55323 52948.5 64553 58082.5 62670.5 53971.5 54468 61453 59219.5 60351.5 53955 57358.5 61581.5 64211.5 61683 63734.5 60282 66481.5 62036.5 79317.5 64076 77250 71513.5 61179 79119 69262 77613.5 74397 75292 53617 55700 58662.5 52432.5 52523 66176.5 56603 56414 61175 57093 56114.5 55808 56416 60140.5 55597.5 55166.5 57394 57640.5 53596 59529 60440 62942.5 62955 58838.5 60499.5 61695.5 70790 58551.5 61034.5 59587 60841.5 Desglucocoroloside 113030 103929.5 131446 123971 117884.5 104073 94283.5 97797 117920 100182 115746.5 111867.5 150829 110642 93970 104418 107587.5 111219.5 103024 110854 115366.5 103639.5 102283 100841.5 115342 113276 107960.5 109212 110815.5 104560 112026.5 109190.5 113810 103697 113953 112241 102450.5 118489 120272 121584.5 130928.5 109609 81029 93043.5 110020 104697.5 94119.5 123250 108067 111997 110322.5 104119 110675.5 94783.5 114239 109196 123951 103566 114013 110850.5 104864.5 108777.5 114694 205690 211073.5 199594.5 231026.5 182812 212017.5 195735 187097 201745 194972.5 LysoPE(0:0/20:2(11Z,14Z)) 843617.5 756465 939579 942819.5 934567.5 731776 724053 633515.5 913403 705762 945993 939231 737526 831657 641369 818397.5 769263 715845.5 750331 737675 855294 799241 719954 661748.5 965421.5 943723.5 889076.5 786702 936048 768010.5 842676 765953 1017632 820088.5 955199.5 918825.5 873414 955041 971093.5 932457 1283692.5 884730.5 575961.5 604056 824522.5 693272.5 650650.5 996826.5 865919 817621 843930.5 838245 774275 625296.5 850948 851565.5 958208 648175 778354 843888.5 788952 849073.5 813935.5 2760197.5 2636841.5 2510857.5 2920184 2087756.5 2559901 2572951 2450901.5 2269550.5 2368567.5 2-Decarboxybetanin 23614 25729 23881.5 24030 24938.5 21857 21507 25523.5 28716.5 23834.5 27038.5 26158 26146 24869.5 23791.5 25992.5 24324 26397 24094 22818.5 25041 24622.5 26195.5 22874 22137.5 22251.5 25330 21905 24410.5 25440 22090.5 25553 24344.5 26303.5 24453 23706 23697 22918.5 24147 21905.5 24101 23142 23109 28166 24570 33076.5 28180.5 24853 27167.5 23781.5 26877 25780.5 28132 21566 22129 23209 23051 22531 24889.5 28454.5 25641.5 25998 23859.5 22244 22153.5 21753 21767 21737 21753.5 22474 22083.5 21880.5 22313 LysoPE(0:0/20:1(11Z)) 480025 448358.5 587740.5 498305.5 577746 474533 398704.5 409700 553689 444318.5 600318.5 550355 465037 455468.5 389672.5 426657.5 490387.5 474444 466758.5 436181.5 539343 477571 412306 438151.5 550138.5 555812 466145 551262.5 476178 403493 539010.5 437869.5 557481 457569 529497.5 505788.5 535131.5 507181 550942.5 543118 672912.5 506333.5 341711.5 362476 440434.5 412532 367907 532248 465859 450744.5 478226 405411.5 459467 393846 495557.5 517243.5 598390.5 411065.5 542163 459001 481696.5 436417 450641 1030225 989668 978503 1155092 929344.5 1001538.5 981994 1017555 947600 972655.5 {2-[5,7-dihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid 12907 11839 13597 11991.5 13622.5 13095 13074 14999 12570 13080.5 13000 12594.5 12582 12567.5 14615 13555.5 12697.5 12580 12687 12870 11658 13365.5 12537.5 13930 12558.5 12343.5 11704.5 14461 12099 12529 13270 12202.5 12192.5 11324.5 12205.5 12025.5 12570 12079 12104.5 12979 13404 11964 13771 11942.5 11909 12956.5 14080 12192 12995.5 12270.5 11594.5 12602 11516.5 13560.5 12816.5 11274.5 13412 12006.5 11141 12116.5 12971.5 12227 12923.5 13516 13587.5 12976 14627.5 13392.5 14008.5 13638.5 13539 13081 13911 4,7-Didehydroneophysalin B 41512.5 50703.5 43364.5 51932.5 36335 39238 40962.5 54190.5 37289 60078 53684.5 57610.5 51666.5 60079.5 45083 43854.5 51681.5 57775 40809.5 60916.5 46890 54846 63733.5 42054 36823 37864 43103 36359.5 37975 42458.5 49729 75077.5 37367.5 53818 45132 36630 55886 38842 46079 35607.5 40995 35867.5 70645 60801 46233.5 62897.5 78472.5 39219.5 53301 56070.5 40065 47073.5 57754.5 40066 34383 34795 49877 55747.5 60671.5 59107 52505 40163 42040.5 44085.5 47427.5 38411 38675.5 40611 45145 38842.5 37686.5 39877.5 43618.5 Acetyl-T2 Toxin 57022 103800.5 53837 67160.5 47094.5 78690.5 61567 78857.5 50460.5 91157 74755 85462.5 77406.5 81470 50086 58161.5 52403.5 48563 63720 58767 54407 62770.5 213426 63368 90928 49067 64027 84375 47630 92027.5 73032 68039.5 75601 49564 112449.5 66855.5 59534.5 64533 65088 111669.5 60592.5 84990 91841.5 46046 69057 59906 107966 84640 78379 112352 49227 156931 185533 56478.5 77781.5 59731.5 61498.5 66196 89940.5 54629.5 99635.5 78052.5 62273 40964 42030.5 41370.5 41321 41743 42337 41042 41348.5 41764.5 42505.5 PA(8:0/14:0) 43022 45385 49027 48687.5 52739 48172.5 50443 47209 44846.5 45178.5 49450 45744.5 46892.5 49974.5 41423 47223 44675 47005 40977.5 47725.5 46914.5 50471 54910 43958.5 48977.5 46807 51920 46729.5 49059 48195 46889 46639.5 47712.5 43637.5 49297 48173 48723.5 49460 54589 51418.5 51204.5 48990.5 42718 42739.5 46326.5 44939 42170.5 45809.5 45530.5 50052 45201 46046 49151.5 40219.5 51241 45900.5 51781 47999.5 49046.5 48632.5 49062 45010.5 46751.5 89033 103804 81216 106389.5 94774 94936 77666.5 90249 89174.5 92157 Fasciculol C 97226 96892 79591 147673 142407.5 67637 89787.5 60584 93809 70095 136160 80669.5 71766.5 88910 58716.5 66646.5 90366 78689.5 79011.5 120877.5 95318.5 71566 93875 55990 141318 110129 104167.5 64222 101451 71254 88218.5 68937 147141 91582 132379 165764.5 87310.5 141841.5 164388 157586 201363 170353 64067 72671.5 131398.5 83700 80432.5 128913 62819.5 102286 98377.5 106449.5 78794.5 62629.5 87875.5 103125.5 95491 75610 97234 52631 66485.5 93942.5 67506 53562.5 55217.5 52316 58310 55207 53885.5 52924.5 55238 53978.5 53533.5 4-Hydroxy-16,18-tritriacontanedione 13824.5 13040.5 12322 18120.5 15364.5 12692 13669 12231 12469 13228 17426 13383.5 13727.5 14350.5 10959.5 12987 12455.5 14559.5 11704 16181 12963.5 13469 16681 11878.5 17331 12691.5 13850.5 12259 12802.5 12744.5 13787.5 12620 14706.5 12790 16400 17114 14413.5 14531.5 17951 15996 20673.5 17374 11245 11386 16430 13756 10853 15497 13704 15268 13756 13917.5 13952.5 10663 13110 16112 16357.5 13639 13514.5 12597 12793 14175 11840.5 14618 15411.5 15966 17594.5 15046 15454 15012.5 14998.5 15255.5 15284.5 LysoPE(0:0/20:0) 667353 626998 804445 719759 796414 599599 567160 515092.5 716539.5 722349 793219.5 706504.5 612051.5 632031.5 489482 667644 657130 680094.5 709577 680073.5 725581 677545 672586.5 545120.5 756941 673512 668266.5 691327.5 687370 576506 687677.5 617850 675190 555126 668820 598596.5 685254.5 612516 715572.5 743416 740525 704680.5 484708 519041.5 654964 598222 527925 761978 603401.5 761500 576738 659132 656892 540526.5 675531 634148.5 680277.5 578687.5 679146.5 692671 650415 635379.5 626686.5 2242078 2642654 2415367.5 2500878 2094363.5 2417037.5 1918774.5 2435016 2194603 1855844 Palmidin A 19186 17775 18154 17590.5 18698.5 16824.5 21721.5 17891 19610.5 20371 17832.5 18882.5 25386.5 19353.5 16763.5 19594.5 17509 19695.5 17757.5 20261 19579.5 21764 20466.5 20638 18307.5 16952.5 18429 19838 21462.5 17582 20136.5 19700 18259.5 19133.5 17366.5 16033.5 16911 17704 17663 17484 18631.5 18495 17968.5 21580.5 15965.5 18099 19174.5 19908.5 16962 17847 18333 20000.5 22400 18221 18802.5 17080 18253 21074.5 20133 19850 20138 17061.5 17779 20827.5 21511.5 19975 20447.5 21031 20029 19182 21733.5 19931.5 20499.5 Ganodermic acid TQ 56668.5 65489.5 56393 64834.5 55934 53345.5 61558 55886.5 70663.5 66985.5 70851 59617 58853.5 64687.5 58461.5 97154.5 64745.5 59467.5 72646 62135.5 55698.5 59255.5 65465 52967 64414.5 60235 65177 66260.5 62211.5 54724.5 65610.5 61863 61454 54543.5 66796.5 62017.5 53937 58552.5 49430 64253 75830.5 56444 59207.5 48518 97567 52957 51020 67221 62016.5 83190.5 75819.5 77352.5 57023 57012.5 59462 50825.5 61742.5 48022 63696 59032.5 46005.5 60656.5 62183 69064.5 71403 71239.5 81005.5 57314 71666.5 62556.5 74562 63027.5 67123.5 Propylene glycol mono- and diesters of fats and fatty acids 23501 24368.5 23076.5 28676.5 21718.5 19763.5 21853 21053.5 19904 26108 31221.5 25111.5 28373.5 27384.5 19123 20601.5 22370.5 27266 19855.5 27978.5 20588.5 24615.5 31422.5 20543.5 23714.5 19151.5 20536.5 16633 20113.5 20430.5 25125.5 36630.5 22680 27182 23104 24900.5 29056 22552 26523 22475 26747.5 23621.5 33592.5 25943.5 25412.5 24684.5 25897 24394.5 24278.5 24694.5 20877 20767.5 25760 18448.5 19420 19609 26233 22952.5 23639.5 26377.5 21091 21406 19952.5 26681.5 30510.5 22994 24023 25602.5 29495.5 23032 25605.5 23692.5 27988 Sulfoglycolithocholate(2-) 36109.5 39027.5 34930 35272 41008.5 41263 51043.5 62178 44146.5 31532 41128.5 38138 40188 36998 42628 42161 38771 39230.5 39236 44650.5 40243 38923 35880.5 36188.5 36834.5 40016 45560 47287 40208 38182.5 42706 36686 43002 35983 44492.5 39910 32054.5 43737.5 39785 42525 48652.5 49485 35145.5 42628.5 41822.5 33863.5 53557 50033 36416.5 43706.5 64685.5 44117 39624 46170 39894 38737 45205 36337.5 53060.5 32793.5 38706.5 49350.5 39348 30757.5 29440.5 28269.5 30526 28915.5 29986 29382.5 30130.5 28791 29789.5 6-{4-[(1E)-3-[(3-carboxy-5,6-dihydroxycyclohex-3-en-1-yl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 14768 13507.5 12246.5 15232 14098.5 12214 14505 14761.5 14049.5 14003 15139 13329 13966.5 16191 15167 14204.5 13902.5 14037 12399.5 16085.5 15012.5 15278 14747 14978 13845.5 14232 13756.5 14562.5 14347 13690.5 14069 15774.5 13030.5 15478.5 14180.5 15166.5 14147 13751.5 15045.5 13585.5 14320 14492.5 16364.5 15626 14094 15779.5 18106 14035 14385.5 14792.5 13960 13980.5 15608.5 14104.5 14090.5 13203 15283.5 15477 14004.5 14140 15391 12741 13915.5 12479.5 13673.5 13916.5 12635.5 13329.5 14108 12510.5 12304 13305 12964 1-Stearoylglycerophosphoglycerol 71100.5 66248 64350.5 71139.5 76744.5 70175.5 81010 60040 67935 62353.5 79560 65512.5 68880 63545 59661.5 60674.5 59331 57484 58864 73954 68065.5 62486 59651.5 60947 74131.5 67887.5 74196 63717 71882.5 65052 69563 70391 66097.5 80155 73355 67403.5 59275.5 71328.5 73047.5 77650.5 82501.5 76536.5 52475.5 54450.5 75613 55819 58551.5 76985.5 65855 70809 62490.5 69543.5 59742 59234 70128.5 67205 76647 60121.5 65601 54959.5 61377.5 69810.5 83688.5 70034 71134 64717.5 81762.5 65521.5 69202.5 62579.5 62815.5 63482.5 61502.5 4-[7-(3,4-dihydroxy-5-methoxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0‚ŵ,¬π¬≥]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium 9730 11070.5 10260.5 10614 10075.5 9521 10212.5 10285.5 10084.5 10268.5 10886.5 9804.5 10496.5 11761.5 9668.5 9799.5 10191.5 9483.5 10923 9718.5 9818.5 9659 10035.5 9703.5 12424 11523.5 10249.5 11422 9976 9153.5 10678.5 8472.5 11100.5 9236.5 11135.5 11477.5 9512.5 11504 10452 11796.5 12430.5 12791.5 9404 9419.5 10851 11064 9422.5 10257.5 9552.5 10443.5 10387.5 10405.5 9134.5 10463 9792.5 9095.5 8969 10298.5 9707 9023 10276 10964 9776.5 10524.5 11064 11507.5 10886 10722.5 10810.5 10338.5 9904 11602.5 11680.5 Cefmenoxime 9730 11070.5 10260.5 10614 10075.5 9521 10212.5 10285.5 10084.5 10268.5 10886.5 9804.5 10496.5 11761.5 9668.5 9799.5 10191.5 9483.5 10923 9718.5 9818.5 9659 10035.5 9703.5 12424 11523.5 10249.5 11422 9976 9153.5 10678.5 8472.5 11100.5 9236.5 11135.5 11477.5 9512.5 11504 10452 11796.5 12430.5 12791.5 9404 9419.5 10851 11064 9422.5 10257.5 9552.5 10443.5 10387.5 10405.5 9134.5 10463 9792.5 9095.5 8969 10298.5 9707 9023 10276 10964 9776.5 10524.5 11064 11507.5 10886 10722.5 10810.5 10338.5 9904 11602.5 11680.5 Sulfolithocholylglycine 83091 87949 85659.5 81156 75560 123148.5 213298.5 289228.5 165123.5 131105 76483.5 68019.5 76126.5 73594 83563 76191.5 66979 70685 77594 98506 102719 86777 76989.5 71991.5 83832 119330.5 98559.5 100472 67067.5 112439.5 114072 94271 98528 95421.5 160264.5 89686.5 79601.5 102079.5 102197.5 90168 101842 113851.5 71886.5 64564 79257 59955 93360.5 91352 74677.5 125784.5 113850.5 90918.5 74912.5 134957 139066.5 108202.5 112628 76034.5 91029.5 80230 124401.5 106095.5 122490 150406 89343 93700 134666 92888 111970 102468 134821.5 100420.5 100505.5 Taurocholic acid 365672 363357.5 358439.5 394849 359777.5 360484 659591.5 413106.5 381960 429624 358639.5 360089 362219.5 369521.5 468760.5 375786 357656.5 359022.5 363684 371967.5 484709.5 364469 368806 380312 362437 384300.5 360869 380245.5 368233 361968 395802.5 360048.5 385485.5 361729 368959 385325 365552 416992.5 360850.5 362181 364044.5 362015 358962 400683.5 359770.5 355778.5 356023 361719.5 361222 368913 387712.5 367712.5 371393.5 367207 368440 385357.5 401491 362263.5 360989.5 370343.5 395008.5 365459.5 375028 900484.5 585612 596768 706013.5 503122.5 796914 678619.5 945821.5 688321 725955.5 b-D-Glucuronopyranosyl-(1->3)-a-D-galacturonopyranosyl-(1->2)-L-rhamnose 21795 19647.5 19633 17939.5 17479 16448.5 21260.5 18119.5 19162 19104 19677.5 18834 21158.5 21470 19735 18983.5 18868 20020.5 17394 21473.5 19572.5 30053.5 21286.5 19739 17722.5 18226 18634 24742.5 20718.5 17911 18846.5 21015 17866.5 21971.5 18163.5 17913 19120 20482 17018 21374.5 17071.5 19430 17267.5 22467.5 16052.5 19451 20009.5 18817.5 17394.5 17294.5 16929 18841.5 19096 18369.5 17559.5 17135 19645 20508.5 21075 17700.5 20027 16764.5 16781.5 19261.5 17368.5 17444 17791.5 19287 18312 17356 18778.5 16930 19982.5 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene 21795 19647.5 19633 17939.5 17479 16448.5 21260.5 18119.5 19162 19104 19677.5 18834 21158.5 21470 19735 18983.5 18868 20020.5 17394 21473.5 19572.5 30053.5 21286.5 19739 17722.5 18226 18634 24742.5 20718.5 17911 18846.5 21015 17866.5 21971.5 18163.5 17913 19120 20482 17018 21374.5 17071.5 19430 17267.5 22467.5 16052.5 19451 20009.5 18817.5 17394.5 17294.5 16929 18841.5 19096 18369.5 17559.5 17135 19645 20508.5 21075 17700.5 20027 16764.5 16781.5 19261.5 17368.5 17444 17791.5 19287 18312 17356 18778.5 16930 19982.5 Udenafil 28678.5 29146 28804 30022 29905 29375 56552 29490 31934 67784.5 28268.5 28582 31979.5 36146.5 29088 27751.5 28954.5 29850.5 28723 29865 35701 30379 30334 28886.5 28702 29564.5 58468.5 31446.5 30796.5 28873 31926 28728 32290.5 30713.5 31876 30213.5 29336 30396.5 31607.5 31056.5 32850.5 32161 28253.5 30264 29240.5 28033 29581 31061.5 29666 65001 28546 30513 39728 29154.5 32742.5 29267 30909 30678 38477 29087 28387 27544.5 34954.5 32060.5 32190.5 31223.5 32692 31914.5 33358 29735 32929 31991 33388 Menthol propylene glycol carbonate 85805.5 81754.5 90162.5 93989 109755 76403 76090.5 60335.5 90270.5 71495.5 92455 79679.5 83858 83174 56804.5 80081 74554.5 82696.5 83979.5 92089.5 99197 76241.5 73637.5 67109.5 109255 100029 85605.5 82579.5 91479.5 71163 89955.5 71488 92243 80376.5 93939.5 96771 80979.5 95674.5 112117 104337.5 108240 101769 51838.5 65274.5 89491.5 75042.5 63228.5 99552.5 72609.5 82828.5 78096 81190.5 74370.5 66061.5 89581 90237.5 86327 73381 82903 69037.5 78884 81467 77901 109266.5 126605.5 100464 122420 103789.5 112064 106512 112493.5 116036.5 110948.5 22-Acetylpriverogenin B 76063.5 71510 68624 121857 102831 50957 70438.5 46809.5 72127 58277 110748.5 64109 71037 79622.5 44043 52796 68392.5 65566 66910 79987 81736.5 62602.5 72538.5 47737 114663.5 89131.5 81900 49835.5 79427.5 54919.5 78822 57297 93182.5 69496 97131 119219 70565 103896.5 120486.5 114090 151373 123925 46448 63172 107864.5 75699 60879 104456 53568.5 87790.5 72006 92673 65000.5 46655 76634.5 81458.5 76038.5 61011.5 60494 45094.5 53587.5 72513.5 64523 42037.5 43673 40038.5 42961 40915 41467 42477 42536.5 42493.5 41782 Piperacillin 59920 49442.5 53897 49848.5 52204 49450 50240.5 49530 50322 51502.5 234862.5 49469.5 49776.5 56313 58661.5 49533 75683 53027.5 49507 52247.5 49655 50101.5 49943 50681 49541 53095 49623.5 50437.5 50194 50464 49881.5 49564 49851.5 49717 50842.5 49792.5 49682.5 49944.5 50122 50193.5 49682.5 50453 49108 49702 49314 50183.5 49538 50132 49645.5 49631.5 49659.5 49786.5 49518 49460 49718 49930 49641.5 49926.5 49874.5 49444.5 49498.5 49778 51015.5 49739 49686 49827 49669.5 49652 49545.5 49695 49803.5 49893.5 49872.5 LysoPC(18:3(6Z,9Z,12Z)) 41715 45231 45054 50282 48475 41951 52367.5 40361.5 51427.5 41378 47805.5 41106 44052.5 41358 47331.5 49408 41544.5 39417 44662.5 43625.5 54272.5 40209.5 40038 37780.5 50433 54058.5 42360 47859.5 46108.5 39486 45036.5 39319.5 48306 43973 45592.5 49209.5 43832 46982.5 48640 50086 50134.5 47569 33290 41950 40858 39826.5 36117.5 49112 42069 45332.5 40396 40640.5 43105.5 36775.5 42918 43305 47612.5 40136.5 43068.5 39666.5 42366.5 44420 43311.5 57312.5 51108 50253.5 57742 47596 54573 52461 57586 52221.5 53986.5 Medicarpin 3-O-(6''-malonylglucoside) 18474.5 18272.5 17606.5 18808.5 18531 18155 18220 20105.5 19525.5 19731.5 20468.5 19362 19612 19520.5 20749.5 19597 19388.5 18983.5 19560.5 18528.5 19399.5 20898 19009 18813.5 22701 18389.5 19596.5 18954 20098.5 27901.5 19263 19329.5 18777.5 20386.5 20601 19462 18232 39575.5 18916.5 18290.5 19422 20273.5 19295.5 18762 20962 17643 19030.5 19684.5 18553 17760 19363.5 20764 22323 18847.5 19910.5 19525 17868.5 18924.5 18464 19348.5 18980.5 18156.5 33244.5 17247.5 17444.5 16216.5 16953 17195.5 17205.5 16726.5 17100.5 16821.5 18134.5 Perulactone 58709.5 64792 51501 64168.5 65004.5 56065 64867 58735.5 61921 53536 68047 54200 58866 55779.5 57181.5 52144.5 54913.5 54464.5 56181 64262.5 61635.5 54054.5 64575.5 48299 66916 69273 62974 58623.5 61256.5 57663.5 63207.5 53750 67507 59256.5 65603.5 69834.5 60086 67488 66190 65985.5 73159 65288 49130.5 60930.5 59605 55805.5 52783.5 70656 54673 62065.5 61874.5 73417 55515.5 48102.5 56804 61655.5 62250.5 65799 57591.5 48310.5 52238 60608.5 53719 52592 50760.5 48232 53553 50066 49517.5 49099 50939.5 50906.5 53094.5 Ganoderiol C 401772 314916.5 237872.5 781677 679320.5 189741 300687.5 191025 308866.5 217117 531368 263547.5 282652 410493.5 175271 291756 343049.5 280689 280862 422902.5 460644 256961 376986.5 167009 609261.5 413839.5 425328 175616.5 347950.5 221974.5 271866 236504 398178.5 262275.5 461805 566700.5 293965.5 467123.5 622891.5 491011.5 766003 641063 180321.5 253314.5 622324.5 292828.5 337542 704848.5 207590.5 408376.5 345475.5 627976.5 302148.5 183912 341403 388420.5 322285 257808 247784 162064 216612.5 342293 247489.5 128075 130649 127150 129878 128148 128401 129397.5 128310.5 128243 129748.5 Ceforanide 9872.5 9348 9583.5 10735 10554.5 8801 9633.5 9559 9245.5 9998.5 10701 9505.5 9803.5 10981 12172.5 9296 10041.5 9753.5 9407.5 11498 9694.5 11069 11084 9795.5 10572 9374 10366.5 10657 9245.5 9073.5 9907 10120 9437.5 9837 9763.5 10358 10377 9678.5 10450 10749 10640.5 10803 10981 10525.5 10703 11470.5 10864.5 10500.5 10222 9828 10141.5 10428 10385 8640 9234.5 9326.5 9605 10549 10994.5 9566.5 10049 9409 8705.5 9517.5 9157.5 9410.5 9083.5 9424.5 9578.5 8900.5 9405 9653 9786.5 24,25-Diacetylvulgaroside 47080 38369.5 39555.5 42047.5 42674.5 36105 40543 37531 41963.5 37376 40961.5 40228.5 41926.5 40005.5 36751.5 38336.5 38259 38500.5 40192.5 47333 42609 38761.5 43151 38863 41059 40826.5 39377 40019 44077 43124.5 41934.5 38245.5 45071 51629.5 42977 42153 42285.5 44746 43913 49478 47130.5 43897 40719 40088 41133.5 38960.5 39027 46753.5 38462 41986.5 42604 42732.5 40793 37290 40305 40357.5 42138 41376 39782 37133.5 38295.5 38352 37828 41891 42597.5 43041.5 45536.5 41551.5 39943.5 42125.5 40385 40846.5 41928 LPA(24:1(15Z)/0:0) 34516 35388 29895 44974.5 42441 29384 39194 28888.5 37375.5 31054 51282.5 34772 33112 31550.5 28457 29989 36530.5 30994.5 32184.5 37930.5 39689 31835 32512 27849 48632.5 40055.5 38765.5 27911.5 38200.5 28914 36831.5 29594.5 52182 32243 43469.5 51951 31302 52725.5 50824 49760.5 66544 57486 24545 29098.5 43140.5 29456.5 27252.5 51197.5 26947 36770.5 37480 39670.5 29759 24892 35040 35198.5 36285.5 30696.5 34339 23723 27749.5 39073.5 29230 23179.5 24787 22633.5 25838 22070.5 23120.5 23178.5 24097 22602.5 22893 Cyclopassifloic acid B 21931 20441.5 16492 27305 25984.5 15675 20064.5 15331.5 20272.5 19768 28891 18095 16386 17868.5 13324.5 15029.5 19059 16108.5 17858.5 20035.5 18667 17520.5 22668.5 14425 30354 21475.5 20973 13888.5 29555 15374.5 20386 14816 31836 16979.5 24149 30039.5 17657 31488 28453 29525 39803.5 35008.5 15348 21369.5 26673 18386 16398.5 22277 14727.5 22309.5 20644 19683 18503.5 13865 18731.5 22522.5 19944 16607 29787 12660 13927.5 18740 16766 12491 13981 12302 13054 12989.5 12326 12645 12867 12503.5 14015.5 Myricetin 3-(6-acetylgalactoside) 12772.5 12878 12464.5 14833.5 13106.5 12629 12269.5 14100.5 12623 14533 15410.5 12712.5 13148 14284 12423 12796.5 13286 13940.5 12864 13127.5 12938 14515.5 14602.5 13444.5 12206.5 12148 13006 12805.5 12858.5 12456 12982.5 14428.5 13074 15436 12998 11984 13766 13147.5 13696 13581.5 14103 13562 13533 13163.5 13061 13810 13878 12942.5 12786.5 14552.5 13763.5 13636.5 15909 13546.5 12423 11915 12511 13086.5 13977 13615 14452 12149.5 12144 13542 14308.5 13182.5 12946 13817 13750 12718.5 12600 13516 13400 2-[(3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoyl)oxy]-3-hydroxybutanedioic acid 12772.5 12878 12464.5 14833.5 13106.5 12629 12269.5 14100.5 12623 14533 15410.5 12712.5 13148 14284 12423 12796.5 13286 13940.5 12864 13127.5 12938 14515.5 14602.5 13444.5 12206.5 12148 13006 12805.5 12858.5 12456 12982.5 14428.5 13074 15436 12998 11984 13766 13147.5 13696 13581.5 14103 13562 13533 13163.5 13061 13810 13878 12942.5 12786.5 14552.5 13763.5 13636.5 15909 13546.5 12423 11915 12511 13086.5 13977 13615 14452 12149.5 12144 13542 14308.5 13182.5 12946 13817 13750 12718.5 12600 13516 13400 Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one 22493.5 22085.5 21578.5 35508 25428 19278 22866.5 18067.5 19767.5 19458.5 33105 22601.5 21976.5 22391.5 18423 22783 21521 19637.5 24883 23951 21942.5 21332.5 23660.5 19600 31066.5 24149.5 21532 18157.5 22578.5 19788.5 24131.5 21015 29318.5 22128.5 27495 32601 23043 30205.5 39051 28874 47550 36777.5 19922.5 21284 29247.5 22900.5 19699 26151 21276 24544 25093.5 24916.5 23390 17398 23725.5 24490 23384 19915.5 26842 18072.5 19449.5 23974.5 20585 21894.5 20342.5 23560 22717.5 23273 21159 21385.5 21301 19890.5 20406 LysoPC(18:0) 31706.5 28931 30918.5 35335.5 37382 27458 29057 24845.5 32410.5 30232 36748.5 30469.5 28200 29055.5 24522 28129.5 30465.5 29193.5 30508.5 31071 34417.5 28364 30529 24313 36803.5 32131 31123 27689 32670.5 27592 32063 26710.5 36884 27725 34920.5 34724 30042 34251 37095 39000.5 42325 38426.5 23504.5 26330 33105 27232 25391.5 35141.5 27234 32623 28576.5 30533.5 29278.5 24241.5 31023 30746.5 31920 28278.5 32423.5 28316.5 28242.5 29834.5 28581 59196.5 65971.5 57745.5 64510 56239.5 61680 53191 66488 63661.5 53394 6-{3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoyl]-6-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 14567 16676.5 15236.5 20317.5 15843 14227 16010.5 19188.5 13097.5 15675.5 18913.5 18772.5 16241.5 21935 15978 18105 16045 16917 17182.5 20557.5 15153.5 20709.5 19832.5 15704.5 14208.5 13203.5 15578 15242.5 14616.5 16772 14435.5 21388.5 14917.5 21060.5 16680.5 14177 20494.5 15637.5 17653.5 16082 18211 15298 20585 21967.5 17818 21687 26783.5 15684.5 18807 19816 17490.5 20586.5 21670.5 16829 14451.5 13081.5 16815.5 17165 17873.5 21804 19014 15644.5 13634 13815 15528 13303.5 13255 14082.5 14531.5 13316 13872.5 13799 15133 3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid 14567 16676.5 15236.5 20317.5 15843 14227 16010.5 19188.5 13097.5 15675.5 18913.5 18772.5 16241.5 21935 15978 18105 16045 16917 17182.5 20557.5 15153.5 20709.5 19832.5 15704.5 14208.5 13203.5 15578 15242.5 14616.5 16772 14435.5 21388.5 14917.5 21060.5 16680.5 14177 20494.5 15637.5 17653.5 16082 18211 15298 20585 21967.5 17818 21687 26783.5 15684.5 18807 19816 17490.5 20586.5 21670.5 16829 14451.5 13081.5 16815.5 17165 17873.5 21804 19014 15644.5 13634 13815 15528 13303.5 13255 14082.5 14531.5 13316 13872.5 13799 15133 1-Stearoylglycerophosphocholine 68235 60477 48737.5 103510.5 82110 48482.5 57379.5 41623.5 58324.5 50421.5 88749.5 52298 46908.5 52397.5 42081 42945.5 56158 49565.5 51580 71455 71637.5 47183.5 61792.5 33464 95254 63491 70956 39150.5 68525 47843.5 56279 48079 98734 51385.5 78963 95429.5 53641 87290.5 82430.5 96090.5 115284 106403.5 44431.5 53142.5 77217.5 52350 50161.5 81744.5 41902 61477.5 65121 70285 51840 39849.5 57265.5 66306.5 59281 47425 95550.5 37575 42209.5 61536 44297.5 51626.5 56277.5 52738.5 54183.5 49851 54748 49204.5 55870 53930.5 49067.5 Flavidulol D 13482.5 13331.5 12199 20778 16362 10209 13579 9106.5 10415.5 11149.5 21926 12713.5 10803.5 13340 8272.5 11324 11643.5 10785.5 10787.5 15441 11520.5 11320 13565 9420 20947.5 14866 13820.5 9490 15088 11282.5 15113 10823.5 20045.5 13315 18649 20997.5 15696 20119.5 26693.5 19824 26336 24632.5 10452 12198.5 19165.5 13385 10420.5 15244 9778 13772.5 13225 12320 12385.5 9633 14581.5 14005 13326 10786.5 16937 8320 11483 13002.5 9968.5 7862 8098.5 7332.5 7760.5 7451.5 7697.5 7602.5 7715.5 7196.5 7853.5 DG(14:1(9Z)/15:0/0:0) 131548 113122.5 98284.5 194214.5 134824 66136 113872.5 58512.5 82280.5 91767.5 238545.5 105623 82415 115439.5 54987 75937.5 96329 81454 85372.5 115703.5 86864 84564.5 114388.5 68183 195298.5 147128.5 108615 63248.5 106456 75637 139709.5 86147 171117 120291.5 182078 214063.5 128765.5 198004.5 237649.5 161713.5 322495.5 214522.5 66379 82813 185875.5 110776 84320.5 162024 70465.5 118876.5 99084 99494 78725 61826.5 105950 105078.5 114295.5 88745.5 93383 54127.5 74427 106547.5 66813.5 41747 42917.5 41576.5 41830 41527.5 41467.5 41512 41849 41535 41759.5 LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 298879 300463.5 284954.5 296920 325035 279419 307263 275963.5 283364.5 297317.5 312518 298572 257199.5 313204.5 246554 294654 296703 274302.5 298606.5 310428 303781 300534.5 301545 310528.5 277489 349947 303314 261473 271495.5 307588 278496 280062.5 275566.5 273741 270993 277970 273624 274926 297613.5 265490.5 306445.5 261216 262916 254299 286817 376901 268330 294557.5 286856 327083.5 278720.5 300191 304579.5 291662 347139.5 306279 316130 329803.5 386514.5 322961 330848.5 295184.5 327179 1309325 1482608.5 1187211 1642833 1009783 1425870 1078070.5 1195397 1424422 940129 TG(8:0/8:0/i-12:0) 18630 15748 13896.5 21488 17425 11505.5 15698 10303.5 13270.5 12666.5 23779 14187 13698.5 14472 9562.5 11667 13883 13013.5 12370.5 16397 13302 12419 14635.5 11297.5 23923.5 16664 14577.5 10368 16355.5 11991.5 17145.5 13641 22410 14942.5 20891 22109 13454 18995.5 21447.5 21077.5 30650 27624.5 11488.5 12828.5 21064.5 16343 11977 19719.5 11927.5 14942 14222.5 15254 12245 10077 14443 17149.5 15893 12149 16708 10309.5 10763 14781.5 12080 10748 11266 10191.5 11087.5 10294.5 10846.5 9986 10611 10284 10748.5 4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl}-2-methoxybenzen-1-olate 10345.5 8810.5 8300 8583.5 8470 8020 8338 8639 8587.5 8694 8500 7577.5 7993 10258.5 10466.5 8381 8513.5 8796 8793.5 8190.5 7732 8625 8282.5 8420.5 8886.5 9120 8892 9558.5 8646.5 7876 8397 7988.5 8195.5 7899.5 7913 8872.5 8638 8337.5 8178 9490.5 8613.5 8564.5 8531 7482 7676.5 8849.5 8978 9010.5 7561 8481 8853 8680 8063 8639 8270 7947 8091 8906.5 8524.5 7906.5 8781.5 8397 8755.5 9124.5 9168 9533.5 9701 9254 9530 8509 8706 9724.5 8615.5 LysoPE(0:0/22:4(7Z,10Z,13Z,16Z)) 213382 218877 209838.5 203049.5 251453 204009 174887.5 182556 221447.5 201520 196858 202023.5 186770 195980 164740.5 201007.5 214520 196149.5 191120 195105.5 230279.5 198795.5 181893.5 216720.5 214360.5 232769 227870 195066.5 207960.5 195609 223467.5 205763 210546 193409 211140.5 204463.5 187369 210621.5 257495.5 207096 248173.5 202928 163216.5 162854.5 196098.5 200723.5 174905.5 248210 211022.5 216537.5 216486 204927 191508 185285.5 203947.5 202960.5 248742 205183 208510.5 206861 200856 197824.5 202410 708005 691687 617034 791300 612720 712709 653551.5 734686.5 639117 580696.5 {4-[(2,4-dihydroxy-3-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid 15176 16694 13973 20015.5 13514.5 13067.5 14611 19247.5 13656.5 19423 17489 19909 17257 23928 14554.5 13812 15292.5 16162.5 12665 21026.5 14267.5 20431 24035 16393 13339 13395 14887.5 14496.5 13811 13933.5 15006.5 29694.5 13044.5 19823.5 13825.5 13892.5 17560.5 13198.5 14692.5 12719 12680.5 13144 21469.5 22835 14879 26518 21958 13392.5 20944 18704 13723 14317 24365 14598.5 13802.5 13052.5 18718.5 19774.5 21061.5 15293.5 18220 14326 14274.5 14798.5 18573.5 13756 14129.5 14646 17146 14334 14305 15001 18733 Cinncassiol D2 glucoside 47901.5 51373.5 43476 53147.5 49298 49582 55655.5 76060 46292 42503 39341.5 44328 219825 46600.5 44301.5 47514 41066 43128 42715.5 46624 45045 47744.5 44686.5 48616.5 47772.5 50244 43705.5 54425 47061 51164.5 48748 45216.5 50019 44202 46950.5 47154.5 41903.5 57438 45538 47280.5 50625.5 55779.5 52149.5 50735 43750 38681 44569.5 54366 41923.5 47421 51716.5 45542 44422 43943 50110 46492.5 47350.5 61130 43833 49229.5 48210.5 42594 46454.5 41037.5 39027.5 38072 43146 40460.5 40081.5 39799.5 38897 38609.5 41740.5 Indomethacin acyl glucuronide 10461.5 10268.5 10610 10229.5 10281.5 10290.5 9859 10377 10171 10061.5 10837 10312.5 10438 10379.5 12511.5 9892.5 10201.5 9914.5 10237 10453 10174.5 10284 9998.5 10229.5 10794 10191 10153 10581 10003 9730.5 10645.5 9528 10160 9908 10087.5 10681.5 10282.5 10604.5 10837.5 10012 10410.5 10284.5 9319.5 10367.5 9529 10855 9543 10707.5 9626 9622.5 10574 10195.5 10086 9801.5 10015.5 9800.5 9656 9750 9995.5 9508 9847 10547 9784.5 12469 12211 12260 12808 11791 11595 11269.5 12527.5 12266 11280.5 Isosyringinoside 27709.5 34392 28661 37205.5 24599.5 29214 27329.5 40174.5 26013.5 41808.5 36966.5 38262 36213 40124 30983 29657 35276 40216 29044.5 40768 32497 43660.5 46247.5 28439 24519.5 28001.5 30675.5 26843 27492 29328 36976.5 50158.5 27828 33914 31655 25510.5 38781 28742 31529 26344.5 28915.5 28007.5 46291.5 42897 31705 41537.5 52134.5 27819.5 34048 38029 28366.5 34295 39735.5 26866.5 24864.5 24053 34847.5 37072 41556 43362 37495.5 27090 28310.5 30801 34283 27260.5 29146.5 29434 32259.5 28100.5 27306 28500 32914.5 1-Linoleoylglycerophosphocholine 20956 20768.5 21504 22918 23702.5 18962 21096 20284.5 21896.5 18901.5 24076.5 20169 20230.5 20371.5 18032 19414.5 21386 19516 21535.5 21946.5 22524.5 19788 20689 18588.5 25297.5 21963.5 21930 19591 21715 19823 22284.5 18694.5 24808 21972 23060.5 24241.5 19381 25153 25370 24654 27309.5 24762 18161.5 18423 21250 18760 16404.5 25220 19938.5 21102.5 21893 21017 20291 17462 22016.5 23452 22865 18683 22977 18068 18850 20801.5 19910.5 26095 29688.5 24644.5 35883.5 30783.5 27265.5 26031 32503.5 27762.5 26526.5 N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 11759 10958 12383.5 13258 12435.5 10306 10724.5 9054.5 10695 11263 12548.5 11844.5 10467.5 11205.5 8512 12324.5 11047 10875 11634 11773.5 10828.5 10597.5 11091 9359.5 11765 10177.5 10300 9407 11192.5 9586.5 10613.5 11583 10247 9650.5 10356.5 11493 10091.5 9886 12129.5 10950.5 12240 10940 10641.5 10201.5 13449.5 11350 10675.5 11309 11988 12520.5 11443.5 10746.5 11670.5 10963.5 10655 11096.5 11570 10229.5 10346 10283 11175 10199 10548 9630 10458 9344 10016.5 9348 10065 9414 9531 9583.5 10204.5 3,3'',5,5''-Tetrahydroxy-6,7-methyleneoxy-4''-methoxyflavone 3-glucuronide 14356.5 14062 15379 14383.5 13855.5 12761 15488 14458 12759 13881.5 14674.5 13510 15441 15841 16291.5 14781 13094 14552 13243.5 15446 14093.5 15292 15925 16065.5 13591 14498 14372.5 14082.5 13773.5 19308.5 14143.5 15948.5 12436.5 14145 12686 12884.5 15502 13719 13966.5 13722.5 12999.5 12661 30520 13664.5 13914 15337 27256.5 13041 14501.5 13934 12848.5 13525.5 14048.5 13199 12618.5 11800.5 15666.5 13611.5 14835.5 15187.5 14194 13721.5 14176.5 14664.5 16352.5 14852.5 14989 14985 14762.5 13999.5 14080 14374 15650 PA(8:0/16:0) 212199.5 216276.5 247897.5 203112 256924 222848.5 186437.5 166599 244404.5 192744 210182 215261.5 212595 216972.5 156609 223932.5 220628.5 226172 239222 210801 267189.5 204667 195301 187495 241688.5 254664.5 206144 244302 222552 194628 231185.5 197388.5 214362.5 195089 224927 206871 205045 224862.5 227647.5 233981 215078 205829 140112 161223.5 195906 185412 170287 248071.5 204043.5 205892 193520.5 190787 188704 194452 216020.5 225992.5 222530.5 203858 213861 199938.5 224743.5 212601.5 216205 305908.5 343390 275812.5 323960.5 293196 306846 302158 298380 317104 310809 FAHFA(16:1(9Z)/9-O-18:0) 49360 55362.5 53019 81307.5 57842.5 45599 50788.5 54704.5 44752 67664.5 77482 65998 55984.5 72170.5 42635 56350.5 55262 64635 48328.5 74121.5 49769 65033 85659.5 42635.5 57897.5 47193 51446 40476 49787 46475 60001.5 87573.5 52575 58065.5 55204.5 66392 70847.5 51454.5 66874 54307.5 68203.5 54474 81392.5 63802.5 65756.5 70246 71656.5 50965.5 58342.5 65010 50648.5 52827.5 68748.5 40842 45838 44490 65535 54544.5 64104.5 74053 51229.5 51001 45763 80058.5 94355.5 64931.5 73299 71614 93590.5 63255.5 74194.5 69179.5 78549.5 C16 Cer 46041.5 42858 55236 47066 45259 49730 45507 38654 45399.5 47811 55808.5 53579 39503.5 43640.5 39337.5 52968 54337 42358 53765.5 42991.5 46984.5 41110 41592 36254.5 39041.5 36852.5 43690.5 37890 46775 37739 35682.5 44502.5 34076.5 31209 31753.5 34278 35627.5 33330.5 39722.5 39469 40220 40643.5 46663 47925.5 59312 40043 45517.5 45903 56068 57390.5 49273.5 40987.5 42437 59090 40272 39143 40818 40336.5 39659 35872 45194 38657.5 46433.5 37922 39909 39369.5 36601.5 35639 40631.5 39671.5 39421 39899.5 34895 Isomelitric acid A 15376.5 18598 16596 19746 14864.5 15495.5 16911.5 22832.5 13680.5 20140 19799.5 20560 17723 24318.5 17808 17489.5 18993 20501 14440.5 22900 17622.5 22431 24608.5 17355.5 14820 14021.5 16671.5 14369 14378.5 17313.5 18623 25081 15027 19579.5 16167 13974.5 21079.5 14944 18471 14015.5 15666 14522.5 28693.5 23408.5 18729.5 24780.5 29048 13881.5 19231 20037 16422 18689 22821.5 15899 13477 12767 18277 19269 22940 25249.5 21726.5 15408 15931 13741.5 16568.5 13862.5 13502.5 14503 14966.5 13274 14136.5 13659 15203 6''''-Malonylgenistin 15376.5 18598 16596 19746 14864.5 15495.5 16911.5 22832.5 13680.5 20140 19799.5 20560 17723 24318.5 17808 17489.5 18993 20501 14440.5 22900 17622.5 22431 24608.5 17355.5 14820 14021.5 16671.5 14369 14378.5 17313.5 18623 25081 15027 19579.5 16167 13974.5 21079.5 14944 18471 14015.5 15666 14522.5 28693.5 23408.5 18729.5 24780.5 29048 13881.5 19231 20037 16422 18689 22821.5 15899 13477 12767 18277 19269 22940 25249.5 21726.5 15408 15931 13741.5 16568.5 13862.5 13502.5 14503 14966.5 13274 14136.5 13659 15203 Rheidin C 13866.5 15989.5 15585 17545 13872 13983 15008.5 17542.5 13590.5 16856 17169 15532.5 15809 17594.5 14461 15981 16772 15967 14508.5 18582.5 14676.5 18266.5 18151.5 16312.5 13759.5 14150.5 14781 14969 14861.5 15143.5 16331 18641 13853 16535 14828 14345.5 17025 14450 17330 14603 14845.5 14229.5 21097.5 19322 15219.5 20128 19958.5 14350.5 16004 15973.5 14733.5 15682.5 18903.5 14276 13756 13139 14902.5 17896.5 18284 18848.5 17251.5 14101.5 13603 12974.5 13656.5 13016.5 12242.5 13072.5 13119.5 12666 13014.5 12870.5 12815 FAHFA(16:0/9-O-18:0) 67449 83265.5 74022 109067 65440 58828.5 67097.5 80238 57250.5 111611.5 108776.5 104410.5 83913 104714 59508 75550 78365.5 99847 64643.5 135888.5 71188 93255.5 135247 66541.5 71400.5 61753.5 70363.5 51590 59870.5 66248.5 82960 164938.5 69030.5 84184.5 74758 77428 104723.5 67231.5 96175 67634 84598 77070 146960.5 93515.5 91279 121576 114641 69198 99947.5 96241.5 70446.5 69395 111739 60179 55268.5 55999 96249 86903.5 105153.5 111616.5 93198 65156.5 65394.5 88655 100342 72869.5 76645 77321.5 99774 69625.5 84195 69979 88849.5 Trisalicylate-choline 13103 13185 12559.5 15574 13941 12538 13372.5 12030 12763 12381.5 16327.5 13105.5 12743 14151.5 12147.5 12166 12458 12907 12352 14813 12909.5 13160 13098.5 11656 14317 13713.5 13333 11290 13376.5 12226 13890 13529.5 14281 12887.5 14590 14697.5 13193.5 14318.5 15494.5 14617.5 16183.5 15908.5 12277.5 13295 16104.5 13852.5 13946 14605 12714.5 13198 13203 13517 14063 10984.5 11686.5 12494 12671 12841.5 13885.5 11787.5 12397.5 12724.5 12311.5 11572 11668 11520.5 10781.5 11217.5 11160.5 11700.5 11977.5 11122 11974.5 6-(2,4-dihydroxyphenyl)-2-{3-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid 13103 13185 12559.5 15574 13941 12538 13372.5 12030 12763 12381.5 16327.5 13105.5 12743 14151.5 12147.5 12166 12458 12907 12352 14813 12909.5 13160 13098.5 11656 14317 13713.5 13333 11290 13376.5 12226 13890 13529.5 14281 12887.5 14590 14697.5 13193.5 14318.5 15494.5 14617.5 16183.5 15908.5 12277.5 13295 16104.5 13852.5 13946 14605 12714.5 13198 13203 13517 14063 10984.5 11686.5 12494 12671 12841.5 13885.5 11787.5 12397.5 12724.5 12311.5 11572 11668 11520.5 10781.5 11217.5 11160.5 11700.5 11977.5 11122 11974.5 C16DH Cer 19703 18730.5 21033 26901 20413.5 17115 18848.5 19850.5 16830.5 20287 27514 22163 20784 22847.5 16203.5 20140.5 20411 19518 19592.5 27259.5 18461.5 20167.5 23457 15253 21698.5 17689 19206.5 14405 17947.5 17184.5 19055.5 27394.5 19194 18099 19975 20558.5 20840 19943 25805 21768 26225 24130 24126 21042.5 28517 23725 20109 20914.5 22843.5 22816.5 21878.5 18141 22648.5 20610.5 16907.5 16938 20377 17534.5 21592 19646 19231 19493 17779 19442.5 20401 20437.5 19708.5 18566.5 21661 18654.5 20617.5 17303.5 19467 Sambacin 36219 33847 36214 43186.5 37354.5 32222 36555.5 36778 34965 37049 37877.5 36225.5 35087.5 38758.5 32328.5 35378 34921.5 34966 38116 37871 37863 36487 37121 34650 37691.5 36415 35573.5 33165.5 40665 38034.5 39327 36674 41607.5 42737.5 44920.5 40395.5 40529 42178.5 44878 38229.5 44428 43330 34362.5 35893.5 37936 35770.5 35186 39032 39222 38343 33408 42469.5 45017.5 33618 38566.5 38057 39742 35219.5 37332 36861.5 35723.5 35769 36290 39907.5 40296.5 40406.5 39990.5 37143 41425.5 37919.5 36902 38644.5 41960 Tetrahydroaldosterone-3-glucuronide 62131 64274.5 62473 53771.5 54829 57268.5 57533.5 40634.5 57877 63978.5 52991.5 77183.5 47620 44750 37516.5 67971.5 51346 69707 67849.5 71794 48693 61806 66871 76744 60502 50049.5 68422 57209 83272.5 69006.5 64772.5 58594 64168 67508.5 55536 44582 51673.5 46208.5 54748 57173.5 54908.5 59925 44215.5 45700.5 62957 37124.5 48660.5 63956.5 62960 58855 47463.5 55451.5 54891 41749 59617.5 56815.5 54115 54453 63768.5 57001 57256 50059 52693 34434 34082.5 33849.5 34360.5 34019.5 33717 33921.5 33988.5 33484 34785 Ciclesonide 45479.5 48614.5 41361 49796.5 48466 44409 47586.5 42997 46302 41646.5 52329.5 45491.5 42133 44354.5 37721 42480.5 44651.5 42390.5 43847.5 47028 47299.5 44812.5 45820.5 39782.5 50244.5 47696.5 46941 41352 50008 45137 45457.5 42501.5 52909.5 44395 54753 52208.5 44730 57052.5 54928 51121 57918.5 53821 39681 41613.5 49153 43865 40731.5 50931 41139 46137.5 45036.5 45246 46279.5 38532 46530 43703 45269.5 41146 48189 40215.5 45075 48095.5 42481.5 44454 44788 44681 51368 44954.5 42154 40187 43308 44660 43181.5 TG(8:0/8:0/a-13:0)[rac] 1308699.5 1531765 1405370.5 2562996.5 1354287 803493.5 1523768 678734 958309.5 1067036.5 4415869 1646025.5 784762 1094425.5 668028 696335 1374004.5 998850 1229344 1805594.5 940140 1087842 1078129 692878 2727580 2506290 1201675 795567 1537476 905718.5 1754030 862112.5 3401087.5 1526251 3086669 2859918.5 1537706.5 3225245.5 3327345 2499568 4300349.5 4347649.5 930039 978022.5 3092814.5 1296864 969204 2150133 768311 1332198 1152337.5 1004119 921797 747803.5 1171779.5 1102066.5 1324485 816797.5 1611672 608546 877945 1222081.5 673159.5 495220 498827 494454 496382 495389 495104 495054.5 495699 494936.5 495540 Cortolone-3-glucuronide 62411.5 62812 56389 49305.5 66995.5 52276.5 56896.5 41473.5 56470 59696 55304 69018 47929 44701.5 40169 56912 59433.5 73873 68303 79456 58147 58114 53047 98648 61823 49475 59517 60698 78587 71260 57062 62100 54008.5 51591.5 50713.5 42597.5 49068 44816.5 53827.5 56328 55407.5 60533.5 43989 42359.5 55252.5 39017 58866 62868 77015.5 59324.5 49039 58660.5 48237.5 45884.5 57205.5 60882.5 59443 79203 68653.5 50127.5 64171.5 52689 50263 36046.5 37065 36382.5 37539 37164 36528 36958 36347.5 35825.5 37720 Doxorubicinol 15447.5 15369 15679 15287 14707 15645 15789.5 15143 15179 16131.5 15837 15434.5 15830.5 18062.5 17166.5 15357.5 16332.5 15835 15677.5 15087 16067.5 15951.5 16207 14502 15216 15453.5 14815 15851 15583.5 15082 15424.5 14623 15564 16011.5 15158 14850.5 15558.5 15324.5 15642.5 16863.5 16140.5 16058 15386.5 16293 16136 16323 15438.5 15583 16237 14931.5 16340 16616 15879.5 15120.5 14964.5 15515 14720.5 15785.5 15814 15716 14410 16366 14980.5 13649 15275.5 14007 14510 14597 13267.5 13654.5 14037.5 14127 14180.5 Deoxythymidine diphosphate-l-rhamnose 12477 12092 12626.5 11902.5 16359 13223.5 13058.5 14387 13393 12302.5 12980.5 11198 12724.5 13065.5 11561 14177.5 11776.5 12669 13647.5 13976 11493.5 11188.5 11771 16372.5 14129 11967 13068 14498.5 13834.5 12533 11902.5 12479.5 11382.5 11744 11297.5 11387 13288.5 11913 11776 12300.5 12172 12366 12932 13724.5 13331 13429.5 13897.5 12110.5 12815.5 13236.5 12525 12647 11736 14979 15042 12688.5 13041 12773 11614.5 11984 14175.5 12004 12254.5 10897.5 12324 11417.5 11413 12435.5 11556.5 11699 11979 10998 12853.5 {5,7-dihydroxy-2-[3-hydroxy-10-(3-methoxyphenyl)-2-oxo-4-oxatricyclo[4.3.1.0¬≥,‚Å∑]decan-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid 19003 20040.5 18666 18292.5 20280.5 20528.5 20916.5 21753.5 19853 21408 19259.5 19058 19318.5 20166 19659 21355 21135 20395 21521.5 17368 18699 19938.5 18488.5 20263.5 18234 19662 18800.5 21348 19497 18366.5 19259 19294 18769 17905 18932 18785 18551.5 21242.5 17660 18824.5 20115 18189.5 19441.5 19740 19760.5 18662 20610 19692.5 17914 18849 19761.5 20627.5 19094.5 21078 18972.5 18657.5 18681 18881.5 18003 19640 19842.5 19232.5 19114.5 15928 17879.5 16369 16764 16937 16356 17872 16785.5 18714.5 17714 Ceftazidime 19003 20040.5 18666 18292.5 20280.5 20528.5 20916.5 21753.5 19853 21408 19259.5 19058 19318.5 20166 19659 21355 21135 20395 21521.5 17368 18699 19938.5 18488.5 20263.5 18234 19662 18800.5 21348 19497 18366.5 19259 19294 18769 17905 18932 18785 18551.5 21242.5 17660 18824.5 20115 18189.5 19441.5 19740 19760.5 18662 20610 19692.5 17914 18849 19761.5 20627.5 19094.5 21078 18972.5 18657.5 18681 18881.5 18003 19640 19842.5 19232.5 19114.5 15928 17879.5 16369 16764 16937 16356 17872 16785.5 18714.5 17714 2-(3,4-dihydroxyphenyl)-8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 17810 19507 17566 22026.5 18471.5 16699.5 17207.5 20095 18503 19526 20987.5 20899 19596.5 21285.5 20124.5 19913 20950 20834 17635 23131.5 18179 22919.5 22484.5 19565.5 17078 16472 18195 16642 17799 18988 19863.5 23256 17514.5 18769.5 18254 16582.5 19349.5 19821 18259.5 17464.5 17678 16425 22188 22610.5 19280 21425 25449.5 18926.5 19438.5 20657.5 18129 19878 23229 17266 18044.5 16863.5 18867.5 21253.5 21427.5 22017.5 21700.5 16889 18731 23843.5 24281 21848 21040 21895 26249 20364 21788 23312.5 22675 Quercetin 3-(6''''-malonyl-glucoside) 14487.5 13384 13539 14055.5 14191 13875 14292.5 15682.5 13621 14380 14807 13840.5 14005 14701.5 14880 14541 13924.5 13796 14417 14611.5 13997 14289.5 14988 14454.5 15254.5 14928.5 14970 13640 13500 14667 14136.5 13874.5 13822.5 14555 13799.5 14023.5 13631.5 14322 14572.5 14475 14742 14211 23492 14804 14507 15262.5 23114.5 14486.5 14718 15222.5 14588 13646.5 14721.5 13823 14086.5 13639.5 14041 14112.5 14240.5 13699 13842 14620.5 14091.5 12906 13262.5 13592 13485 13394.5 13180 13055 12895.5 12887 13365 BL II 13714.5 14346.5 12708 14712.5 14175.5 14596 13876.5 15244 14104.5 14793 14149 15514.5 15079 16686.5 14217 14914.5 14012.5 14485 14955.5 16784.5 14481 14914.5 14964 15301.5 14395.5 14559.5 13672.5 14640 13967 14383 14123.5 14467 13521 14313.5 14128 13180.5 16916.5 13837.5 14132 13739.5 12452.5 13686.5 17092.5 14731.5 13411 15082.5 17784.5 15130 14762.5 15554.5 14137.5 13883 15604 14710.5 13995.5 13409 13707 14618 14370 14586 13689.5 12921.5 14476 11870 13293.5 12463 11858 12426.5 11724 12285 12809 12017 11592 6-({11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0¬≤,‚Åπ.0¬≥,‚Å∑.0¬π‚Å¥,¬π‚Åπ]icosa-1(12),2(9),4,10,14,16,18-heptaen-17-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 13714.5 14346.5 12708 14712.5 14175.5 14596 13876.5 15244 14104.5 14793 14149 15514.5 15079 16686.5 14217 14914.5 14012.5 14485 14955.5 16784.5 14481 14914.5 14964 15301.5 14395.5 14559.5 13672.5 14640 13967 14383 14123.5 14467 13521 14313.5 14128 13180.5 16916.5 13837.5 14132 13739.5 12452.5 13686.5 17092.5 14731.5 13411 15082.5 17784.5 15130 14762.5 15554.5 14137.5 13883 15604 14710.5 13995.5 13409 13707 14618 14370 14586 13689.5 12921.5 14476 11870 13293.5 12463 11858 12426.5 11724 12285 12809 12017 11592 Schizotenuin F 15867.5 14226 14425 18175 15253.5 14984.5 16741 17725.5 14984 18044.5 16730.5 18141 17922 18462.5 13866.5 15529 16227.5 16931.5 14088 17398 16779 17581.5 19012 16135.5 15255 14508.5 17533 14195.5 14687.5 15359 16931.5 19558.5 14541 16727 15612 14755.5 15273 14816 16318.5 14750 15047 14393.5 17643 19114.5 16055 17450 18174 14942.5 16622.5 17908 16423 15647 16903.5 15829.5 13873.5 12595.5 16541.5 17039.5 19301.5 18782.5 16491.5 15617 15891.5 12932 14100 12992.5 13150 12811 14001.5 13358 14547.5 13426 13565.5 1-Hydroxy-3-methoxy-7-primeverosyloxyxanthone 18775.5 20869.5 19763 23050.5 18802 18536 17769.5 23974.5 19955 23497.5 22380 23415 22827 25139 21498 20816.5 20792 23223 17800 25630.5 20736 24210 26138 19635.5 18074.5 17859.5 21178 17750.5 19165 19527 21676.5 28451 17392.5 21571.5 19796 16922.5 24157 18623.5 21413 17249 18912.5 17648.5 30305 26523.5 20151 27925.5 27630.5 19405 22330 22960.5 19086.5 20217 26077.5 18892.5 18052.5 16514 22771.5 22139.5 26190 25694 24079.5 17939.5 18622 18156.5 20064 17879 18166 19061 20092 16241.5 17114.5 18269.5 20427.5 Betanin 18775.5 20869.5 19763 23050.5 18802 18536 17769.5 23974.5 19955 23497.5 22380 23415 22827 25139 21498 20816.5 20792 23223 17800 25630.5 20736 24210 26138 19635.5 18074.5 17859.5 21178 17750.5 19165 19527 21676.5 28451 17392.5 21571.5 19796 16922.5 24157 18623.5 21413 17249 18912.5 17648.5 30305 26523.5 20151 27925.5 27630.5 19405 22330 22960.5 19086.5 20217 26077.5 18892.5 18052.5 16514 22771.5 22139.5 26190 25694 24079.5 17939.5 18622 18156.5 20064 17879 18166 19061 20092 16241.5 17114.5 18269.5 20427.5 Lithocholate 3-O-glucuronide 35629 38409 32346 36022 41781.5 42480.5 42771 42119 43293 46635.5 33234.5 33083 36505.5 34237 37309 32554.5 35305.5 33812.5 36088 34085 42433 32441.5 36522 29413 35636 33539 37900 38865 33559.5 35468 37511 33355.5 39069.5 33243.5 42452.5 35647 33891.5 42583.5 42107 43969.5 42633.5 37992.5 30304.5 32414 33505 32313 32035 37185.5 32144.5 46008.5 33872.5 39489 34735 36905 33842 37166.5 33768.5 33801.5 35566 30289 36286.5 45443 38627 32465 39915 33432.5 35253 34450 33203.5 31816.5 33497.5 36175 34551 Cyclopassifloic acid E 21573 22481.5 20751 26705.5 24480 21815.5 20920.5 22886 20465 26109.5 26497 37356.5 24570 20277 26847.5 27374.5 40162.5 19153 22632.5 20313.5 21662 18607.5 23101.5 17860 25063 22176 27347 19086 20792.5 20247 22745.5 19944 24174.5 18832.5 25301.5 27117.5 20368 28853.5 25820 26781.5 28999.5 24000.5 21935 19256.5 28533.5 20193 19111.5 25394 27171 25361.5 22940.5 44800 20530.5 18008 24328.5 22450.5 21881.5 20004.5 21237.5 17580.5 21271 38859 43695 38482 53569 39739.5 42690.5 40486 35466.5 36968.5 27848.5 33308.5 34826.5 DG(15:0/16:1(9Z)/0:0) 132615 120655 87080.5 224400 132007 76417 114207 63024.5 78952 115146.5 207476 118219 75519 88246.5 53283.5 107893 102358.5 76918.5 84550.5 162786 77908.5 91878 145970 67195 197868 101902.5 106534.5 61212.5 117902.5 94004 174750 79749.5 175210 120211.5 146389.5 283394 119725 200017 195579 135695 297084.5 183919.5 69811 84711 215631 134741 71096.5 124576.5 82484 114082.5 114186.5 70801.5 89881 67548.5 101444 116859.5 122440 109702.5 161307.5 61517.5 79197.5 108145 78806.5 44761.5 46125 44073 44887 44465 44297.5 44433 44569 43961.5 44608.5 Vignatic acid A 42366 42613 41887 46018 44098 43479.5 44404.5 40861 46991 41936 43229 42470 52415.5 42671.5 38924.5 41122.5 42697.5 45579 43291.5 44401.5 47401 44574.5 46842.5 40552.5 47568 42780.5 45200.5 49265.5 41333 41425 44063 40707.5 45697.5 43880.5 46863 46358 40045.5 45595 48703 46037 47909 46095.5 37308.5 39817.5 45429.5 43303.5 40182.5 46504.5 43154.5 43882.5 45378.5 43179 42070 40431.5 40858 40478 46029 43173 44831 43513 41978 45730.5 46612.5 46313 47310 44208 53490 47709 49618 48695 47818 47746 51329 LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)) 72938.5 82165 71339 75001.5 91383.5 77386 78820 69535.5 78604.5 80343 72747.5 76202 68293.5 81826.5 69207 76092 72598 69715 78061 74354.5 84792.5 78095.5 80722 72199 72804.5 82729.5 82524 71547.5 70557 80072.5 68396.5 72665 81925.5 72614 81509 76864.5 74565.5 73730.5 83842.5 71796 86099.5 71863 63690 64355.5 69489.5 80394.5 68195.5 72619 70187 88044 68537 75887 73732 68704.5 77879.5 73571.5 77107 78596.5 85184 75276.5 89250.5 82468.5 78410 275922 282889 229958.5 301051 258731.5 281379.5 258265 269596 282897.5 238029 3-Phosphoadenylylselenate 9132 9890 9939 9360 10034.5 9619 9226 10080.5 9614.5 9107.5 9317.5 9183 9111.5 9208 10307 10081 9693.5 9563.5 9930 8959.5 9262 8489 9495 8772.5 10608.5 9409 10213.5 10761.5 9822 9449 9759 8839 9759.5 8524.5 9487 9969 9060.5 9202 9441 11764 9769 9683.5 9546.5 9698 10595 10365.5 9634 9561.5 9307 10059.5 10328 10230.5 9820.5 10086 9608 9157.5 8656.5 9266.5 9384.5 9218 9379 10842.5 9965 9049.5 8909.5 8948.5 9132.5 8784 9072.5 8637.5 8887 9142.5 9023 Cer(t18:0/16:0) 25356 24549.5 25895 30801.5 26838 22271.5 24507 20530 23052 23946.5 29092 24470.5 23549 23266.5 20897 25266 24064 23849.5 22596 25536 23421 24683.5 25049 21506 27774.5 24903 23786.5 23573.5 24854.5 23334.5 26921 23954 28118 24115 24690 30875 25924.5 27236 28220.5 27477 33570 28582.5 21603.5 21491.5 28675 24545.5 21593 26254.5 24238 26419 26291.5 23465 24381 21904.5 25185.5 23562 25465 22690 24618 22215 22134.5 24213.5 23405 38616 41361 38766.5 42589.5 33975 36915 38281 39025 36040.5 37872.5 Glaucarubolone 15-O-beta-D-glucopyranoside 28677.5 27241 32961.5 26094.5 30617 25186.5 27799.5 25563.5 28004 27087.5 29054.5 28453 42348.5 30217 30445.5 27056.5 28602.5 28803.5 27127.5 29225 34528.5 34606 30720.5 32399.5 29237 30102 29374.5 36490.5 33355.5 27633 29815 28317 30289 28918.5 28855 28620.5 30587.5 30574 32924 37451 30494 29321 26227 29829 28077 28376.5 29569.5 31227 29646.5 27560 27020 28593 30132.5 27284 27614.5 28657 29033 29348.5 32353 26825.5 28778 28691.5 28676 33591 31872.5 31464.5 34285 31171 31404 32203 31244 30743.5 33914.5 Sulforhodamine B 16128.5 15450 15457 18379 17229.5 14957.5 14902.5 15706 15079.5 15522.5 16983 16037.5 16367.5 16437 14231 15870 16526 15918 15057.5 16519.5 15685 17147.5 20221 17122.5 16044 18583 18154 18491.5 17319.5 18123 22243 19181 22456.5 16679.5 18856 18855 17825.5 19197 17157.5 19590 21263 19024.5 16173.5 16155 15286 16725.5 17482 17501 17217 16089 15780 16606.5 18622.5 14658 18163 15586 18320 17428 15512.5 16215 15938.5 14805.5 15519 18275.5 18369 16981 19532.5 17723.5 18638.5 17190 18127.5 16986.5 18807.5 Gossypetin 8-glucoside 3-sulfate 15467 14429.5 14652 16667 17787.5 13816.5 15190.5 15344.5 15826 15588.5 16150.5 15452.5 14381.5 16260.5 13412.5 14485 15371 15336.5 15299 15404 15520 15394.5 16481 14540.5 17763 16311.5 15661 16424.5 15527 14524.5 14727 14222 15015 13706.5 14913 16881.5 15282.5 15134.5 14899.5 15668 17079.5 16068 13553.5 15152.5 15073.5 16296 14757.5 16448 14478 15952 14874.5 15430.5 14677.5 13573 15206 14319 15500.5 15100 14806.5 14860.5 14325.5 15548 14432 18818.5 20252 19094.5 19836 19070.5 19532.5 17734.5 19065.5 18992.5 18307 Deferoxamine 195438 176273.5 203204.5 200848.5 211850.5 170950 162125 141428.5 182687.5 185346.5 199954 204958.5 167408.5 173781 134311.5 176094.5 184886 177558.5 160121.5 163467.5 205538 181488.5 172305.5 144287 206794.5 202180 191057 191228.5 196478 156709 191544 166003 206286 167461 203733 183259.5 184512.5 168861 196722 207024 200968 184587.5 127137.5 135230 173723.5 153102.5 138713 197978 182427.5 195596 180473 168916 169196.5 150170.5 179244.5 184803 196149.5 157059 172470.5 189750.5 173956 189105 182511 463598.5 545534.5 451428 492439.5 404409 466443.5 424291.5 451652.5 460001.5 419893.5 Cholesterol glucuronide 32916.5 27804.5 32464.5 35829.5 38549 28864 32403.5 28869 34708 53092 36233 39153 31970.5 30243.5 32935.5 29871 28533.5 30488 41458.5 36558.5 34634 31420 29931.5 27203 32880 31755 35122.5 34994 33732.5 29994 32394 29608.5 30874 28457 32331.5 32727 30952 34745.5 32339.5 35075.5 37854.5 33780 29928 31314 31391 28228.5 26360.5 38079 30365 42070 38283 30071.5 32336 33941 32723.5 31607.5 38318.5 26055 30399 29335.5 32690.5 29048 28361.5 31555 33875.5 30796.5 33622.5 31372.5 31624 29992 32004 30748.5 31709.5 {4-[3-hydroxy-2-oxo-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-oxatricyclo[4.3.1.0¬≥,‚Å∑]decan-10-yl]-2-methoxyphenyl}oxidanesulfonic acid 16239.5 17139.5 16929 18902.5 17123 15198.5 16442 16845 15095 18575 17174 16710.5 18431 18898 15424 18665.5 18663 17756 15055.5 18528.5 17180 20615.5 19107.5 17890 19026.5 14827.5 17294 16708 15484.5 16400.5 16911 21010.5 15184 16924 16923.5 15632.5 17700 16503 17521 15585.5 16697 15650.5 20461 18594 17060.5 20547 22358.5 16337.5 16438 19024.5 16495.5 16979.5 17269 15138 16534 16098 16759 16792.5 18685 18991 17424.5 15400.5 15800 18206 21031 18176 18957 18430.5 20017 15959 17917.5 19716 19086.5 PA(8:0/18:0) 90710 84656 108973 91215 109784 82354.5 80966.5 69452.5 101050 99504.5 96680.5 94844.5 83675 86822.5 66541 94112 91205.5 96532.5 100376 88667 107512 89306.5 88344 73979 103740.5 97067 87946.5 96146.5 96402.5 77234 88314.5 82121.5 89869 74929.5 91156.5 80092 93390.5 83920.5 95378 102272.5 96244.5 91446 65130.5 70522.5 87123 79526 69315.5 102333.5 81839 98124.5 78327 89897.5 81895.5 77234.5 89648 84646.5 93145.5 80795 87951.5 90940 89578 88456.5 85330 179680.5 224792.5 189202 195469.5 185182.5 191934.5 166423.5 181702.5 186365.5 175616 FAHFA(18:1(9Z)/12-O-18:0) 85904.5 110452.5 103550.5 135458 97931.5 90553.5 93892 124232 78226.5 170298 162100 158352 105623 141516 80873.5 100920 113925 134500 92167 180895.5 95237.5 137723.5 192687 84460 102732 87049.5 101227 86821 91917 86045.5 124498.5 217719.5 95876 106593 100708 111587.5 158454.5 92208.5 122176.5 99230.5 113499 96600.5 195315.5 126320 122310.5 152826.5 166428.5 88400 121864.5 131267.5 92607 95148.5 160845.5 86411.5 78254.5 73309 123969.5 110372 154591 188445.5 128107.5 84338.5 81606.5 110241 124671.5 93326 94733 98196 119244.5 86521.5 101021.5 90222.5 102927 UDP-hexosamine 8551.5 8936.5 8359 9123 9029.5 7946 8389.5 8763 8565.5 9259 9482.5 8858.5 8549.5 8451 8406 8079 8502 8464 8787 8560 7968 8954 9075 8853 9671.5 8649 8313 9356 8873 8289.5 8865 8787 8506 7664.5 8389 9114.5 9154.5 8368.5 7868.5 8968 9137 8691 8446.5 8997 8968.5 9810.5 8441 9770 8704.5 8593 8826.5 9536.5 9080.5 8320 8402 7373 8899.5 9174.5 8352 8295 8441.5 8232 8133 8921.5 9082 9547.5 9165.5 9213.5 8980 8836 9060.5 9855 9378 C18 Cer 14142.5 14529.5 15747.5 16463 13747 15056.5 15433.5 16311.5 12556.5 22771 21116 21089.5 14638.5 19676.5 11682 16805 16681.5 17906 17020.5 21079.5 14412 18135 22474 13767.5 14735 13162.5 15494 12869.5 15235 13175 15255 23827 12733 13426 13938.5 15468 17818 12714.5 15552.5 14567.5 15465 14863.5 21343 17017 17152.5 19338 18358 14554.5 19914 19319.5 14951.5 14537 19154 22143.5 12171 12536 16704.5 15990.5 18608 20674.5 17496.5 13180 14541 14775 15481.5 15756.5 15122 15454 16311 13369.5 14990.5 13982.5 14580.5 UDP-hexose 14791.5 13970.5 13985.5 15537 15838.5 14267 15356.5 15413 14975 15315 14043.5 13842 14387 14514.5 14368.5 14381 15442.5 14812.5 14276.5 14134 15164 14367.5 14924.5 14914.5 14744 14103 14519 15160.5 15251.5 14421 15494 14342.5 14379.5 14149.5 14349 15390.5 14291 15917 15750 14626 14074 15809 15419.5 16244 15475.5 16058 15467.5 15053 15205 14962.5 14774 16794.5 16017.5 15920.5 14639 13484 14303 15487.5 15063 15562.5 15372 14306.5 15968 12443 14611 13544 13055 13020.5 13448 13153.5 13353.5 13716.5 12939.5 3''-Hydroxy-e,e-caroten-3-one 19054 16298 15508.5 20746 21141.5 14628.5 16579.5 13095.5 16293.5 16087 20893.5 16458 16491 16967.5 11972 16167 16337 15952 16399.5 16585 17081 14944.5 18541 13014 21956.5 17291 17476 13169 17430.5 14319 18182 15300.5 19523 15059 20199.5 22884.5 16554.5 19557 20991.5 21186 25095 21289.5 14232 14706 19600 15897 15232 19529 15175.5 18371 16776 19120 16362 13197.5 17244.5 19008 16838.5 14916.5 16640.5 14856 14135.5 17108.5 15433 13152.5 13467.5 12713.5 13830.5 12821 12691 13128.5 13048 12991 12975.5 LysoPE(0:0/24:0) 19054 16298 15508.5 20746 21141.5 14628.5 16579.5 13095.5 16293.5 16087 20893.5 16458 16491 16967.5 11972 16167 16337 15952 16399.5 16585 17081 14944.5 18541 13014 21956.5 17291 17476 13169 17430.5 14319 18182 15300.5 19523 15059 20199.5 22884.5 16554.5 19557 20991.5 21186 25095 21289.5 14232 14706 19600 15897 15232 19529 15175.5 18371 16776 19120 16362 13197.5 17244.5 19008 16838.5 14916.5 16640.5 14856 14135.5 17108.5 15433 13152.5 13467.5 12713.5 13830.5 12821 12691 13128.5 13048 12991 12975.5 3-Hexaprenyl-4-hydroxybenzoic acid 19054 16298 15508.5 20746 21141.5 14628.5 16579.5 13095.5 16293.5 16087 20893.5 16458 16491 16967.5 11972 16167 16337 15952 16399.5 16585 17081 14944.5 18541 13014 21956.5 17291 17476 13169 17430.5 14319 18182 15300.5 19523 15059 20199.5 22884.5 16554.5 19557 20991.5 21186 25095 21289.5 14232 14706 19600 15897 15232 19529 15175.5 18371 16776 19120 16362 13197.5 17244.5 19008 16838.5 14916.5 16640.5 14856 14135.5 17108.5 15433 13152.5 13467.5 12713.5 13830.5 12821 12691 13128.5 13048 12991 12975.5 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 23540 28147 23159 27092 28054 26031.5 25545 25322 25518 24353 25898 25059 23401.5 26325.5 37496 25988.5 26407 24036 28321 26226.5 26587 26489 26034 27287.5 25029 26802 26890 25845 25166.5 26222.5 26670.5 23812 28612 25762.5 26368.5 27805.5 24954 25931 26811 26927.5 29278.5 25338 22178.5 22198.5 25474.5 26800 22224 28066 23835.5 27922 24750 28808.5 23194 24938 26346 25069.5 25635 29204.5 29984 24791 27471.5 26278.5 27045.5 53958 54588 46428.5 57920 53569 55185 51557.5 54077 57774.5 48788 C18DH Cer 13045 13535.5 14996.5 15958.5 12401 13098 13250 15067 12672.5 20198.5 18157 17281 14127 16080.5 11128.5 14345.5 18410 16625.5 14383.5 18744.5 13932 17371.5 20349 11707 13490 11483 13215.5 10616.5 13250 13001 15082 21394 12599 12827 12859.5 13166.5 16761 12877.5 14192.5 12884 16556 13921.5 19656 14210 15682.5 16142 17891.5 13130 18188.5 17778 13329 14207.5 18265.5 19757.5 11000 10685 15628 15665 18485.5 18210.5 15526 12487.5 12779 15404 16916 14652.5 14064 14321.5 16277 12617 14894.5 13732 14639.5 (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 45231 52868 56206 52748.5 57598.5 62844.5 57107 88064.5 76411.5 65495.5 46006.5 55617.5 235906 40271.5 116315 45375 51143 52796 53569.5 61797 74007.5 46711 48050.5 46979 44918.5 41172 43140 69686.5 38502.5 51202 46370.5 43588 47362 44550.5 49063 48237.5 45082 51131.5 50611.5 73331.5 52344 45922 50299 125163.5 48356.5 37301.5 46720.5 61552 38777 57750.5 58189 64042.5 51817 89058.5 53451.5 50105 54806 86723.5 54217.5 44336 56339.5 53757.5 56036 37175 38455.5 40559.5 41268.5 41342 38312 36999 40797 38788 38475 TG(10:0/13:0/8:0) 289694.5 334357.5 241454 642261 261073 193170.5 299815.5 168012 224468.5 270449.5 785925.5 431344.5 165787 202605.5 145584.5 169112.5 318432.5 203023.5 216042 333855 202615 229670 287306.5 159252.5 581993 383652 254407 168099 398852 206790 404821 171955 710729 248349.5 467474.5 710588 283895 584058 579296 507338 881288.5 765371 247018.5 279545 585643.5 294618.5 193092.5 325776.5 190255.5 265093.5 285825.5 216284 275741 178610.5 248909 256127 259447 223680 798564.5 142381 208677 240623 173021 119670 120084 117396.5 120474.5 118388 118119 119601 120459.5 120242 118297.5 Apiumoside 17519.5 17235.5 16897.5 17498.5 15767 15825 17645 16152.5 16453.5 17300 17579.5 17649 18923 34541 19047 16622.5 17632 17585.5 16762 17415.5 16392.5 17745 18533.5 17639 17256.5 23035 16850.5 16314.5 16914 21458 18038 19142 19643 20310 18794.5 18525 21301 18589 17449.5 19987 18219 17464.5 18129.5 17816.5 18149 17984 24212.5 16746 16490 16807 16989 17561.5 17870 16327.5 17008.5 15897.5 17034.5 17187.5 19357 17184.5 17252.5 16153.5 17014 47945 41709 50857.5 30990.5 56763.5 37422.5 50384 51056.5 31175 43988.5 Castavinol 17519.5 17235.5 16897.5 17498.5 15767 15825 17645 16152.5 16453.5 17300 17579.5 17649 18923 34541 19047 16622.5 17632 17585.5 16762 17415.5 16392.5 17745 18533.5 17639 17256.5 23035 16850.5 16314.5 16914 21458 18038 19142 19643 20310 18794.5 18525 21301 18589 17449.5 19987 18219 17464.5 18129.5 17816.5 18149 17984 24212.5 16746 16490 16807 16989 17561.5 17870 16327.5 17008.5 15897.5 17034.5 17187.5 19357 17184.5 17252.5 16153.5 17014 47945 41709 50857.5 30990.5 56763.5 37422.5 50384 51056.5 31175 43988.5 1-Palmitoylglycerophosphoinositol 73335.5 68875 77530.5 72753 74844.5 71905 76616.5 74786 70727 70425.5 73169.5 68850.5 76282.5 72207.5 69660 71706.5 70762.5 71324 69391 70554.5 76649 74109 73733 67912.5 69975 72478 74209.5 74823.5 72623 75964 74236 71610.5 77767.5 74053 71923.5 77435.5 68195.5 81718.5 73937.5 73898.5 76452 71435.5 66337.5 72067.5 75009.5 69898.5 66713 77827 71718.5 76838 74996 70815.5 72644 69322 73675 73697.5 70325 65729 71349.5 71002 73156.5 70691 74822 96567.5 97038 96459 93526 104330.5 93464.5 93894 90658 90468 107829.5 Rubroskyrin 11531 11089.5 10892 11402.5 11003.5 10130.5 10704 10925.5 11270.5 10575.5 12448.5 11225 12245.5 11838.5 10829 10673 10954.5 10564 11112.5 12279 11696 12046.5 12383 11220.5 12051.5 11116.5 10349 10965 12107 11159.5 10726 12117.5 11510.5 11370.5 11175.5 11800.5 10761 12036 10799 10822 11227.5 11786.5 11169.5 12238.5 11141 13127.5 11803 10671 10808.5 11667.5 11359 11204 12069.5 10796.5 11285.5 10829.5 11417.5 11819.5 11623 11115 11196.5 11271.5 10951 10856 11545.5 10464.5 9694.5 10879.5 10694.5 10276.5 10066 10584.5 11776 Mulberrofuran P 15708.5 14746 15861 15679 16879 15293 14455.5 15176 15860 14650 16853 16000.5 15924.5 15859 15339 16468.5 15422.5 14721 14648.5 16178.5 15685.5 16304.5 15812.5 15502 16067.5 14767 16137 15360 16484.5 15408 15502 16145 15375.5 15479.5 14615.5 15499.5 15009.5 15543 15078 15963 16427 15129.5 15942.5 15551.5 16600 16568.5 15687.5 15759 15649.5 16603 15215.5 15321 16465 15382 15682.5 14790.5 15281.5 15134 16217.5 16723.5 16265.5 14812.5 15834.5 14342 15823.5 15154.5 15818 15624.5 15049 14417.5 15504.5 15506.5 16887.5 Ganoderic acid alpha 67851.5 61745 70302.5 67702 75749 61881 58783 58017 67333.5 60312.5 65578 65462 64435.5 67187 47048.5 64117.5 72082 71467 71335.5 59998.5 86708 63326.5 64242 53138.5 74012.5 72741 65926 73793 69800.5 58238.5 73974.5 59346.5 73085.5 63119 71530.5 70530.5 61868 77054.5 68894 73698.5 64275 68934.5 46134.5 58076.5 67943.5 58432.5 51987 70930.5 61530 68479.5 61303 57865 61620.5 58347 62387 64944 67242.5 64715 65445 58452 59426 67662 64414 80864.5 84023 73757 79277.5 79724 80169.5 76202.5 75484.5 84339 81116 Isofucosterol glucoside 36336.5 29702.5 32319.5 40397.5 42380.5 26956 32874 21040 28429.5 23931 40818 28538.5 25444 27904 20310.5 24524.5 31379.5 26518 26772.5 30878 30339 24045 35615 19089.5 44308 30152 29962 20969.5 35135.5 23615.5 29395.5 27390.5 40356.5 26581 35661.5 48753.5 25403.5 44153 39546 40399 58542 42613.5 24412 24232.5 47620.5 27047 24535.5 36314 26393.5 31933.5 29997 29207 27069.5 20581 28037.5 33766.5 27699.5 28378 31713.5 18987 21852 28901 27546.5 23556 34289.5 24804.5 27270.5 26141.5 22068.5 22831.5 24615.5 23547.5 34532.5 DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) 609872.5 449520 357480 883093.5 1685046.5 332561 492619.5 328936.5 629756.5 422243.5 835488 511967 339749.5 495285 253369.5 456872 640275 398141.5 599218.5 573365.5 535168 420168 920804 270045 1171452 594124.5 500735 319253.5 868970.5 354249.5 499581 368159 911530.5 403449.5 657324.5 1246369 360543.5 731086 618570.5 647419 1156814 1007855.5 278007 417901 864825.5 553023.5 421604 833871 399983 736300 556921 575376 552175.5 281285.5 485422 936515 468523.5 453644 682340 256517.5 390886 451209 493849 234408.5 231055.5 230614.5 239622.5 231658 230636 242293 231600 226522 233161 Lansimide 2 27547 29541.5 26761.5 30462 30897 26985 29169 26999.5 30678 27879.5 30703 29201 29015 28949.5 26965.5 28105.5 28881 28768.5 29592.5 31075.5 29952.5 28858.5 32132 25906 29012 28064.5 30625 29016.5 31415 27065 30666.5 30065.5 32081.5 27952.5 32409.5 31645 29918 31080.5 32762 29257 32729 31925.5 26170 28462.5 29804.5 28455.5 30761 29957.5 27227 29942 28467 30455 29780 26353.5 27798 30421.5 28120 28782 31177.5 27864 29690.5 29244 28945 24793 24890 24348.5 25562.5 24508 24749 24590 24781.5 25186.5 25484.5 beta-Sitosterol 3-O-beta-D-galactopyranoside 63656.5 56027.5 58758.5 92225 76156.5 43948.5 66113 37933.5 50129.5 50543.5 93453 57882 41163.5 53782 35886.5 44174 56210 51178.5 49840 62569 51083 47584.5 63631 38264 95721.5 60077.5 56054 37329.5 71161 45353 68872.5 47755.5 102485 56043.5 77923 101912 52443 94250 84158.5 85557.5 127843 97387 45427.5 47549 89430.5 56336.5 43095 67554.5 46454 59125 54415.5 50435 55980.5 40218 52044.5 58635 54688 50200.5 77061 35190 45308.5 50973 49083.5 48784 62705.5 51846 58703.5 56525.5 55323.5 53916 54224 51952 63141.5 DG(15:0/18:3(6Z,9Z,12Z)/0:0) 762201 714829.5 550804.5 1606570.5 1488836.5 459428.5 788756.5 447346 757208 718818.5 1433152.5 803898.5 454764.5 593761.5 336885.5 501489.5 898379.5 556650.5 641584.5 721714 591305 555583.5 1003693.5 383140.5 1637769 708679.5 632292 446977.5 1079228 459224.5 947761.5 457136 1975030.5 634679.5 918647 2068206.5 533991 1290343 998794 1068976 1989208 1436767.5 426631.5 590362.5 1202536.5 726349.5 501071 903618 561420.5 840443 856941.5 545152.5 832277 471428 619615.5 933434 581833.5 589823.5 1581207 352764.5 645354 592239 616261 306430.5 312900 301175 311489.5 312968.5 313811.5 313766 305493 314912 307686 PhosphoribosylformiminoAICAR-phosphate 10375.5 10031 9696.5 13978 12760 8472.5 10821 9190.5 9970.5 9744 13497 10037.5 8379 9760 10201.5 9015 11095 9380.5 9774 9830.5 9701.5 9653.5 11983.5 8569 13317 9314 9069 9617.5 11912 8668.5 10468 8893 13874 8964.5 10050.5 15003.5 9013.5 11539 11166 12518.5 14097 12772 9049.5 10080 11633 10705 9762 10593.5 9238 10453.5 10569.5 9469.5 10285.5 9264.5 9361 10534 9013.5 9257 13508.5 8047 9324.5 9838.5 9322.5 8190.5 8667.5 8855 8552 8791 8565.5 8382 8743.5 8871 8462.5 Procyanidin 17909 18789.5 17112 23951 20300.5 17752 24037 20566.5 26597.5 19559 24958.5 20367 18222 21972 17974.5 19222.5 20142.5 19467.5 19645 19268.5 19535 21525 22042.5 16997.5 20412 17192.5 17677 17235.5 19919 17523.5 21057.5 20694.5 22421.5 21825.5 21565 20984.5 18791 19919 22092.5 18573.5 22111 19902 22017 22165.5 21196.5 21311 23032 18591.5 19451.5 25399 18487.5 28504.5 25395 17380.5 16373.5 16787.5 22937 19246.5 22613 22335.5 19630.5 18248.5 29608.5 15552 17145.5 14713 15326.5 16426.5 17325.5 15069.5 16517 16747 17014 8-Acetoxypinoresinol 4-glucoside 36492.5 31176 33087.5 39581.5 37160 37765 29941.5 31936.5 40727 29865.5 34783 32271.5 34439 37014 35059.5 43580.5 37354 44117 39517.5 31892.5 35854.5 36276 35398.5 31584 37280.5 35986.5 34927 33483 39640 35248 44929 34841.5 38536.5 42240 36680.5 37377 32316.5 36089.5 34644.5 35825 39534 35859 31069 37286.5 34411 33360 34445 36490 36114.5 37321 33053 33438.5 39909.5 36120 36126 34511 32354.5 35378.5 44747.5 33841 37612 30569.5 31482 37037 41663.5 33315.5 36926 37941 41669.5 39363 35302 38048 42669.5 Asparagoside A 21645 22639 20504.5 26210.5 23217 21080 34709 22492 22571.5 22216.5 29284.5 25281.5 20763.5 19765 21042 23665 29855.5 20279 20692.5 21045.5 21786 19724 21453.5 18570.5 24954 24122.5 24388 21786.5 22851 21525.5 24260 20743 27993 20611 27201 33265.5 19227 41609 24341.5 26632.5 28615.5 25105.5 19723.5 20565.5 28427 20196 21560 30770 21630 35149.5 24672 30018 21734 18872 26430.5 21271.5 21206 18699.5 23334.5 19641 22412.5 25481 27755 28808 31917.5 28415 30623 28034.5 27537.5 27853 25357 26448 25448.5 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol 41667.5 38297 34461.5 68475 52304.5 30571.5 50147 34593.5 34968.5 37466 69077.5 39285.5 30368.5 37065 23183.5 27893 37871.5 32294.5 33183.5 39233.5 35856.5 32545.5 39352 26729 68147.5 42990 44175.5 36062.5 46812.5 30094 52944.5 30585.5 66703 38026 53684.5 72150 36136 56464.5 61072.5 58288 86761 64812.5 30527.5 34389.5 56872 41761 30294 45680.5 31885 45608.5 38691 34868.5 36166 31732.5 44606 36559 40356 31683 50571 24195.5 27641 36218 33185.5 27555.5 32801.5 28181.5 31521.5 31201.5 30315.5 28873.5 29057 28070.5 30764 DG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0) 41667.5 38297 34461.5 68475 52304.5 30571.5 50147 34593.5 34968.5 37466 69077.5 39285.5 30368.5 37065 23183.5 27893 37871.5 32294.5 33183.5 39233.5 35856.5 32545.5 39352 26729 68147.5 42990 44175.5 36062.5 46812.5 30094 52944.5 30585.5 66703 38026 53684.5 72150 36136 56464.5 61072.5 58288 86761 64812.5 30527.5 34389.5 56872 41761 30294 45680.5 31885 45608.5 38691 34868.5 36166 31732.5 44606 36559 40356 31683 50571 24195.5 27641 36218 33185.5 27555.5 32801.5 28181.5 31521.5 31201.5 30315.5 28873.5 29057 28070.5 30764 Squamocin K 36129.5 32255 27556 53269.5 37767 25609.5 33067.5 22604.5 28506 29829 57017 33933.5 24249.5 29041.5 19456.5 24950.5 32816.5 27403 28652 32332 28661 26477.5 33837.5 22101 58277 35228.5 34069.5 23301 43203 24566 40206 25407.5 60419 28489 40607.5 59236 27814.5 47941 46149 48851 72068 55067 25861.5 27859 48398 31112 24442 37271 25235.5 34073.5 29544.5 27553.5 30663 22190.5 29386 32081 31047 26069.5 48435 18294.5 24717 28127 25657.5 26893.5 32312.5 26498.5 30595.5 33696 31412.5 29797.5 28018 32706 32286.5 DG(15:0/18:2(9Z,12Z)/0:0) 635927 792839.5 593081.5 1757736.5 785922.5 411351 752323 371105 503790.5 778203 1779647.5 846883.5 361512 489829.5 297375 393820 873940 503519 521436 680817.5 449729 477859.5 692376.5 386926 1634687.5 707522 554411.5 426254 815270 416158 949099 391727.5 1809388 622318 956612.5 1894215.5 534933 1226294.5 963005 1080244 1926152.5 1357765.5 439332.5 485449.5 1241930 663760.5 414309 805859 468769.5 672528.5 618553.5 440524 717783 461883.5 545471 605722 517180.5 471499 1510440.5 302837 542682.5 487556.5 449116 249539 254074.5 248953.5 250690.5 249226 249402 249901.5 249319.5 248846 249864 6-(3-{5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5H-chromen-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10247 10384.5 9212 13651.5 10803.5 9196 11017 9230.5 10218.5 9755 15026 10482 9798 10007.5 9029.5 8908.5 11867.5 9478.5 9545.5 10091 9438 9551.5 10384.5 9415.5 13184 9851.5 9558 9732.5 11097.5 9062 11150.5 9511 14549.5 9932 11082.5 14047.5 9974.5 11355 11148 11474.5 14181 12871.5 10000 9722 11908 10905 10015.5 10909.5 9391 10462 10093.5 9693.5 11858.5 9807.5 9537 9690.5 9733.5 9698.5 13386 8571 9627.5 10163.5 10034.5 8433.5 8299 8183.5 8454 8485.5 8313 8596.5 8808 8511 8707.5 Isocarlinoside 16777 18492.5 15856.5 24199 17563.5 15451.5 18867 18199.5 15903 19116 22906.5 19107 16838.5 19213.5 16925 17281 17654 18739.5 16672 21279 17134.5 19039.5 21923 16593.5 18247 16419 17093 16555.5 16916.5 16589.5 20165 22376.5 20020 18721 17558.5 19386.5 17858 18645 18922 17811.5 20612.5 17769 21508 19960.5 18460 20395 23532.5 16340.5 18119 19007.5 17338 19386.5 22753.5 16386 15821 15244 18729.5 18823.5 22244.5 19150.5 17936 16509 17448.5 16272 16157.5 14804.5 16109 15374 16045 15050.5 14706 16627.5 16852 Hordatine B 77752 75599.5 73781 73280.5 90447.5 73765.5 65872 64665.5 77994 71354.5 70633.5 73423.5 63354.5 70013 58531.5 75236 76877 71233.5 69619.5 70800 83031 72627.5 66458.5 75444.5 78497.5 83749 84377 70796 75907 70504.5 80621 73223 76059 70092 78899 76647 68643.5 76200 90664 77066 83021.5 73430 57470 59580 69934.5 71918 63482.5 85002 74163.5 75484 78054.5 74040.5 69910.5 68249.5 73761.5 72632 85808 73166 74919 71998 72942.5 71053 73903.5 212368.5 207654.5 178771.5 240235 192276.5 209198.5 192141.5 221653 195339 179020.5 4-Deoxyannoreticuin 19874 17849 15918 30046.5 23602 14527.5 17807.5 13673 16585.5 17421 29450.5 18753.5 14321.5 16022 11185.5 14467.5 18770.5 15131 15283.5 18253 15541.5 16283.5 21898.5 13042.5 33157.5 18597 17343.5 14055.5 23021 14947.5 22430.5 14020 32742 15971 22745.5 33467.5 15425.5 26345.5 24200.5 24209.5 39848 29848 14690 16730.5 26114 19955.5 14606 22560.5 15033 21000.5 18590 17514 18390 12310.5 18654.5 19359.5 17668 15105 27591.5 12228 14057 16544 15198.5 12733.5 13589 12078.5 12700 12584 12819 12431 12409.5 12544.5 12814 5''-Methoxybilobetin 15764.5 19604 17598 18815.5 15070 15844.5 16285 20955.5 15314.5 21372 21259.5 22161.5 18455 22308 17556.5 17684 18908.5 21380.5 16212 23837.5 18288.5 21611 22195.5 17970.5 15977 15762 17669 15327 15770 17060 18179 26846.5 16294.5 19668.5 18174.5 15522.5 20920.5 15026.5 18289 15817.5 16788 15558.5 25695 22260 18589 23420.5 23154.5 16051 21765.5 18879.5 16600.5 16816 21806.5 17012.5 15012 14308 19149 19634.5 22596.5 21692.5 21318 15743 17250.5 15828.5 16377 14634 14975 15214.5 15881.5 14540.5 15243.5 14438 16206.5 Methyl 3,4-dicaffeoylquinate 15764.5 19604 17598 18815.5 15070 15844.5 16285 20955.5 15314.5 21372 21259.5 22161.5 18455 22308 17556.5 17684 18908.5 21380.5 16212 23837.5 18288.5 21611 22195.5 17970.5 15977 15762 17669 15327 15770 17060 18179 26846.5 16294.5 19668.5 18174.5 15522.5 20920.5 15026.5 18289 15817.5 16788 15558.5 25695 22260 18589 23420.5 23154.5 16051 21765.5 18879.5 16600.5 16816 21806.5 17012.5 15012 14308 19149 19634.5 22596.5 21692.5 21318 15743 17250.5 15828.5 16377 14634 14975 15214.5 15881.5 14540.5 15243.5 14438 16206.5 Prunus inhibitor b 15764.5 19604 17598 18815.5 15070 15844.5 16285 20955.5 15314.5 21372 21259.5 22161.5 18455 22308 17556.5 17684 18908.5 21380.5 16212 23837.5 18288.5 21611 22195.5 17970.5 15977 15762 17669 15327 15770 17060 18179 26846.5 16294.5 19668.5 18174.5 15522.5 20920.5 15026.5 18289 15817.5 16788 15558.5 25695 22260 18589 23420.5 23154.5 16051 21765.5 18879.5 16600.5 16816 21806.5 17012.5 15012 14308 19149 19634.5 22596.5 21692.5 21318 15743 17250.5 15828.5 16377 14634 14975 15214.5 15881.5 14540.5 15243.5 14438 16206.5 (3S,3''R,5R,6R)-7'',8''-Didehydro-3,6-epoxy-5,6-dihydro-beta,beta-carotene-3'',5-diol 19190 17354.5 15112.5 24890.5 22718 15357 19034 15369 18118.5 16462.5 23663.5 16619 16304.5 18817 14419.5 17375 18492 14933 16374 19764.5 20281 15775 19270 12825 26817 20465 19469.5 13563.5 19424.5 14755 17421.5 15283.5 21922 15184 22416.5 24542 17517.5 22622 22669.5 21791 28624 26162.5 15530.5 17327 26241 16886 16007.5 26223 16316.5 18961 17433.5 21151 17936.5 14115.5 16956.5 19181 18391 16720 18737 14470.5 14814 18299.5 16185.5 19743.5 22229 19935 21206 19646.5 18991 20186 17631.5 19235.5 17894 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 19190 17354.5 15112.5 24890.5 22718 15357 19034 15369 18118.5 16462.5 23663.5 16619 16304.5 18817 14419.5 17375 18492 14933 16374 19764.5 20281 15775 19270 12825 26817 20465 19469.5 13563.5 19424.5 14755 17421.5 15283.5 21922 15184 22416.5 24542 17517.5 22622 22669.5 21791 28624 26162.5 15530.5 17327 26241 16886 16007.5 26223 16316.5 18961 17433.5 21151 17936.5 14115.5 16956.5 19181 18391 16720 18737 14470.5 14814 18299.5 16185.5 19743.5 22229 19935 21206 19646.5 18991 20186 17631.5 19235.5 17894 Hericene B 30914.5 29561 27516 37244 30898 26393.5 30729 23960 32649 27438 35496.5 27351.5 27077 28774 22257.5 28016 28910.5 27158.5 29805 28183 29251 25017.5 29178.5 29221 41438 30965 31635.5 24846.5 32400.5 24634 30452 28221 35344 26278.5 34932 38239.5 29345.5 39799.5 38027.5 33516.5 51257.5 40066.5 24629.5 26150.5 37790 26728.5 25347 38729.5 26968 31155.5 29814.5 31914 27347 23415.5 30257 30386 30877.5 30093 35078.5 24635 27707.5 28835 26094.5 36167 38640 39850.5 39280.5 34886 33825 36527.5 35995.5 34173.5 34384.5 TG(8:0/14:0/10:0) 24052 23689.5 20844 37912.5 24678.5 17552 24109 16553 19096.5 23178 41046 24664 17561.5 21136.5 14044 17760 23371 18476.5 19335.5 22938 17899 20481 25865.5 16116 41966.5 22459.5 20795 16447.5 28913.5 18704.5 28476 19549 39891.5 20356 28445.5 43336.5 20149.5 31220 29746 31122.5 49712 43818 19724.5 22001.5 31642 32101 18881.5 26053.5 19391 23307 23570 19836.5 23505.5 16373.5 20454.5 22889.5 23480.5 19708 39960.5 17237.5 17687 19845.5 18366.5 16911.5 20276.5 16800 17862.5 16885 20343 15123.5 17983 15652.5 17681 Bilirubin 636896 667155.5 578437 810585.5 682694.5 1174150.5 592942.5 757702.5 761584.5 578560 1247642 684762.5 679299 322818.5 544291 535401.5 848356 842961.5 527317 1134730 531063 581000 1474855 441433.5 824413 554762.5 805257 599316.5 1001073 623066.5 1100862 688997.5 582487.5 412241.5 923460 758480.5 768335.5 1218592 1448115 1082255 790847.5 826998.5 605301 605264 609063 1141706.5 530127 1836413.5 708010 584555 1046788 624836 988024 502070.5 1367579.5 744831.5 735275 531551.5 1096756 650251.5 757103.5 579584.5 710264.5 373390 386328.5 355174.5 401202.5 408994 376975 374448.5 367898 409136 424401 Cholic acid glucuronide 40478.5 42044.5 39912 48909.5 46525.5 58237.5 38556.5 45654.5 49159.5 39968.5 63771 42156.5 135876 31562 38194.5 34906 48574 46558 38483.5 57589 40096.5 38275 72140.5 33557.5 46790.5 36891 44635.5 45739 50618 39951.5 57452 41284.5 40047 33125 51030 45827.5 43270.5 64305 71414 59400 48105 46218.5 38233.5 43025 37692.5 58915 35542.5 103347 42261 41957.5 55987.5 42342 52538.5 36386.5 65693.5 43552 45555 40938 55485 38776 44498.5 38607.5 42585 36885.5 37539.5 35788 40341.5 37866.5 36279.5 35350.5 37293 36106 39679.5 Montelukast 24528.5 25370.5 25199.5 25183 25407.5 25607.5 24393 25342 25085 25191.5 26946 25520.5 25547.5 25189 25188.5 25346 25303.5 25302 24847 26642.5 25058 25075.5 27124.5 25008.5 25109 24831.5 25485 25153 25751 24469 25179.5 26442 24439 24769.5 25550 24862 25854 26129.5 26136.5 25574.5 25220 24968.5 26030.5 25612.5 25675.5 26689.5 24939 149028.5 26190 24756.5 25476 24286 25797 24504 25583.5 24327.5 25270.5 37474.5 26080 26240.5 25434 24691 25174.5 24017 23980.5 23770.5 23731 24177.5 24425.5 24037 24091.5 23629 24248.5 [(1S,16R)-5,7-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid 26760.5 26929.5 26047 29125 28654.5 27970.5 27614 28177 27873 28252 28250.5 27386 26925 25260 93909.5 27388.5 27110 26075 28256.5 28255 27926.5 27030 27916.5 26145.5 27339.5 27591.5 29174.5 27684 28675.5 26062 29108 26960 28127 27428 28584.5 27178.5 26912.5 28405.5 29245.5 29164 29747 27311 24553.5 25876 26195 27277.5 26590.5 41017 26614 28150.5 28359 27789.5 26710 24909 28269 27231.5 27737 27769 29097 26472 28583 27107.5 26667 28908 31385 28325.5 29517 28355 29687 27873.5 28644 29929 29227.5 Caffeoylcycloartenol 28817.5 27012.5 28121.5 29596.5 29348 28492 25713.5 23932 25890.5 22692 28425.5 24330.5 24769.5 21339 21628.5 25328.5 29635.5 23474.5 20506.5 21767 26786 21901.5 22936.5 20465 24356.5 23796.5 23182 23844 28395.5 23188 25754 23578.5 31492 23733 28637.5 31070 25180.5 30193.5 26309.5 30783 32966 32884 25016 25485 27874.5 24123.5 29104 35019.5 26749.5 28849.5 35297.5 31711 27263 36784 28216.5 33448 25886.5 28979 33730 28277 29389 29242 26005.5 19147.5 18728 17401 18760.5 18104.5 17514.5 18158 19599 20321.5 19089.5 2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid 16025 15848 15881.5 15604 15972 16662 15589.5 16030 15241 15770.5 16360 14404 15545 18677.5 16459.5 17042 16984 16285.5 15079.5 16184.5 17104.5 17268.5 18117.5 15747.5 15741.5 15018.5 16882 16487 15271.5 16419 18652 17519.5 16695.5 16361 16136.5 15662 16258.5 15078.5 15488.5 16610.5 15511.5 15314 16327 16754 15975.5 15693 16912.5 17491 16893.5 16005.5 15545.5 16461.5 17444 14364.5 15386.5 15644 14850 15998.5 17423 17469.5 16499 15436.5 14543.5 15144 14952.5 14569.5 14462 15449.5 14052 13965.5 13869 13761 14281.5 Mulberrofuran M 21517.5 23428 24373 27769.5 23873.5 21749 21350 28064 24327.5 22909 26810 26595 25713 29167 24723 27857.5 23513.5 25014.5 19769.5 30302.5 24551.5 30952 27583.5 20358 22565.5 20120 24738.5 21422 23113 25714.5 24162.5 30142 21366.5 23423 23938.5 20905 28254.5 20774 26648.5 21260.5 29034 21284.5 29710.5 31735 27226 29808.5 32589.5 25479.5 25620.5 26755 23389 25686 31674.5 20661 23331.5 21124.5 25785 24582 29442.5 33617.5 43738.5 23993.5 22773.5 24006.5 26955.5 21985 22970 24443 25635.5 22151 24255 22400.5 26848.5 6-{3-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 24826 27838.5 26318 33278 26188 24258.5 24770 31123 24323.5 27696 30928.5 30291.5 29340.5 35717.5 25626 29190.5 29801 28964.5 24650 32428 29509.5 34879 33904 23668.5 24216.5 23977 28030 23589 25519.5 27530.5 28540 36174 24740.5 28059 27335.5 22165 32882 22868.5 28876 23414 27496.5 23062 33450 35344 29764 32719 41732.5 25559.5 29782 33281 25925.5 31717 33154.5 22822 24619.5 22744.5 29432.5 30047 33687 40983 38144 25230 26418.5 26267 29077.5 22640.5 25237.5 26161 29001.5 24709.5 26173 25900 27971 D-Urobilinogen 65657.5 61701.5 72714 64441.5 67057.5 65503.5 59872 117795.5 95141 80575.5 63586 66999.5 130980 52860 241160 54048.5 70806.5 60193 61119 344345 78873.5 62851 57702 52203.5 58784.5 56138 56231.5 66947 55967 68501 72043 58935.5 64165 54772.5 59505.5 60782.5 64031 72477.5 67754.5 74774.5 65896 65513 90716 112588.5 75353 49663 65994.5 85453 68129.5 68956.5 106051 67250.5 87242 85669 78647.5 66376.5 94376.5 78332.5 87286.5 53649.5 75212 60487 65104 53427.5 55183 52642.5 55076 52465.5 52630.5 51454.5 52005 54066.5 53865 Zafirlukast metabolite M5 15267 15544 14983 17556.5 16466 17464.5 15579 17619 15625 16404 16746 15151.5 15939.5 17036 17025.5 15453.5 16954 15920 16152.5 18412 16939 16576 17972.5 15783.5 15127.5 15890.5 16774.5 17512.5 15564 16574.5 16002 17925.5 17045 16165.5 16334 16394.5 15828.5 16652.5 16434 16184.5 17667.5 16020 17366.5 18839.5 16208 18080.5 19039.5 16731.5 14770 16678 17357.5 17230.5 18033 16674.5 15948 14926 16399 17875 17691.5 16682.5 16061 16283 16255 14913 15435.5 12982.5 13559.5 13318 15132.5 14042 13093 14116 14181 Rutaretin 9-rutinoside 15267 15544 14983 17556.5 16466 17464.5 15579 17619 15625 16404 16746 15151.5 15939.5 17036 17025.5 15453.5 16954 15920 16152.5 18412 16939 16576 17972.5 15783.5 15127.5 15890.5 16774.5 17512.5 15564 16574.5 16002 17925.5 17045 16165.5 16334 16394.5 15828.5 16652.5 16434 16184.5 17667.5 16020 17366.5 18839.5 16208 18080.5 19039.5 16731.5 14770 16678 17357.5 17230.5 18033 16674.5 15948 14926 16399 17875 17691.5 16682.5 16061 16283 16255 14913 15435.5 12982.5 13559.5 13318 15132.5 14042 13093 14116 14181 2-Hydroxyestrone-1-S-glutathione 16497.5 17161 16344 19341 17414 16765 17560 18446 17647 17007.5 17726.5 15937 16700.5 18650.5 17612.5 18752.5 17594 15984 16115.5 17385.5 17050.5 18315.5 17463 16795 16458 17809 19316.5 16825 17562.5 16256.5 18870 18814 18243.5 17774.5 16880.5 17321 17501 19351 17304.5 17400 17799 17705.5 17723.5 18992 17508 19295 19592.5 17862.5 17884.5 19623.5 16736.5 17599 17857 18057 16433 16092.5 16820 17125.5 20063 17373 17780.5 17015.5 17436 15550 16333 15474.5 16398.5 15118 16029 15348 16105.5 15657.5 16747.5 8-Acetoxy-4''-methoxypinoresinol 4-glucoside 26355.5 29090 26523.5 28848 30033 28478.5 25823 25104.5 28826 27257 27380.5 28309 26492 29102 28167.5 28221.5 26920 28171 27183 28810.5 31516.5 28585 28060.5 27203.5 27715 26651 28693 27811 28984 23610 28593.5 29352 26697.5 26019 26899 25726.5 27251.5 27764 27168 27707.5 29862.5 26373 29135 27757.5 27729.5 29594 32687.5 29050 27732 27836 26081.5 32022.5 27597.5 25781 26682 25262 26348.5 26600.5 30446 27468 29249 28188.5 25596.5 24865 27148 22838.5 25873 25265.5 25950 25790.5 25534 26021 27187 Mesobilirubinogen 97272 71151.5 96127 72902 77293 81252 66688 187319.5 77753.5 87164.5 74250 78078 97975 67202 304967.5 66606.5 71021 68912 64539.5 174710.5 73174.5 73186.5 68519 77892 70616.5 69037 69255 71805.5 71841.5 84832.5 71566.5 75210 79296.5 71815 72581 77990.5 76699.5 102828 79562.5 76934 84175 84324 89894.5 67927.5 111498.5 64271 86687 124948.5 81448.5 89364 101264 80417 117154 85569.5 106408.5 97397.5 98501.5 77775 140625.5 67234.5 88164.5 69345 68972 62758 64514 64456 64008 63885 62990 61996.5 64464.5 63464.5 62854 Tuberoside 27175.5 34380.5 33205 32546.5 27250 24395 78780.5 24348.5 34707.5 30416 59006.5 30602.5 28182.5 25747.5 21646.5 31989 36333 24469 24630 25861 24326.5 34480 30103 21636 39344 29469 42144.5 30585.5 27805.5 34063 34970 26553 29788 25111 40707 51937 29730.5 65523.5 29963 42054.5 40142 31801 24700.5 21710 38939.5 25032.5 22242.5 41457.5 29322.5 53823.5 29657 45033 33731 19406.5 47797.5 25884.5 30598 22986.5 27160.5 31919 22073 34009.5 37133.5 20512 21930 20205.5 20849.5 20535 19334 19627 19365 19409 20068.5 Ubiquinol-6 83824 56808 62135 60900 72524.5 40638 75092 32369 65398 48652.5 63432 47159.5 82670 52392 29991.5 42100.5 50447 60231.5 53212 59899.5 46997.5 42663 56414 33594 78988 47316 46112.5 37547.5 67609 46837 75737 73204.5 84310.5 50385.5 64782 84336.5 46898 67845.5 57926 64817 77870 73366 36769.5 43192.5 58504.5 46917 36600.5 76136 51117 57875 46882 45022.5 45254.5 36748 50843 61499 47943.5 38982 62513 33194.5 39706 46112 53684 43690 46423.5 40180.5 48773 53266.5 48608 44845 43900.5 46575 43357 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid 14014.5 13834.5 12972 16054 16228.5 12978.5 12886.5 14150 13426 14482.5 16597.5 14745 14128 14620 12987.5 13095.5 15071 14051.5 13849.5 14433.5 13165 14502 16073 13409 16340 13565 14090.5 12893 15099 12508 14304.5 15105.5 15719.5 13856 14211.5 16765.5 13548.5 14260.5 14557.5 14086 16784 15643.5 15860.5 14944 14844 15637 16025.5 13029 14101.5 15158.5 13865.5 14796.5 16199.5 12265 12926 13696.5 13667.5 13713 17309 13459.5 14194.5 12823.5 12188.5 12153.5 11520.5 11427 11017 11760 11207 12138 11816 11744 12412 4-Hydroxy-17beta-estradiol-2-S-glutathione 24158 25255 23901.5 28713 28088 24620.5 30582.5 32936 25741.5 25139.5 27384.5 25043 54446.5 24534.5 29351 23904.5 26568 24230 27382.5 28654 27933.5 25390 25640.5 24747.5 28616.5 25704 24769 25766.5 28295 25027 27321.5 23413.5 26708 22546.5 27845 28591 24494.5 28644 24983.5 25502.5 30603.5 28837 29097.5 28880.5 30037.5 26929.5 25701.5 27692 25153 28666.5 24959.5 26554.5 26294 23764.5 23122 24770 27069 24204.5 29272.5 23765 26666 24669 24630.5 19102.5 19319 18732 19101.5 19492 21082 18952.5 18754.5 20403.5 20173.5 C20 Cer 14451.5 14982 13033.5 15817 17724.5 15249.5 13587.5 13306 13750.5 15584 18918 15761.5 11343 14433.5 12085 14419 16550 14913 16995 15574.5 13831 12310.5 14060.5 10718.5 20028.5 14659.5 14282 11484.5 19411 12222 12862.5 14987 15380 13395.5 14191.5 18444.5 12789 15760.5 12625 15372 18446 18164 14642.5 13828 16643.5 12473.5 13237.5 15719.5 13165 15737.5 15177 12870.5 13758 17162.5 13400.5 15659.5 13864.5 12617 16338.5 9548 12195.5 13950.5 14225 9848.5 9250.5 9848.5 10441.5 10180.5 10018 9963.5 10373 9789.5 9765 L-Urobilinogen 21396.5 19477 18727 27044.5 22753 19519 22883.5 323259 32077.5 26915 26821.5 20926 18086.5 19440 41034.5 18690.5 20731.5 19045 19212.5 22020.5 26531 19773 21630 17439.5 27183.5 20430.5 22706 19184 23171.5 29423.5 38077 18068.5 28040 20239.5 24091 36741 31398 26509.5 26514 24535 34276.5 28971.5 17578.5 19030.5 24017 18952.5 18983.5 21908 19007 25829 25262.5 24936.5 24665 24535 19374.5 21387 93575.5 18580 59470 22619.5 45121.5 19204 27210 19551 20889 18768.5 20101.5 18746.5 19489 19362 19711.5 19548.5 19345 Asparagoside B 33430 33333 33298.5 43367.5 37835.5 33127.5 32846.5 51601.5 34313 33815 41397 33319.5 29472.5 30409.5 29613 29604 35241.5 29858.5 29835 29383 34964.5 30355.5 31949 27896 39806.5 34931 34768 31642.5 38773 31392.5 38960.5 31369.5 45705 30738 38403 45333 33306 41019.5 39403 41180 49177.5 44392.5 31143 32587 38873.5 31760 34813.5 36757.5 31721 37160 37152.5 34906 34539.5 35692 35369 36617 35297 31723.5 47113.5 30847 35176.5 32006.5 32974.5 30080 30691 30087 30560 29935.5 28758 29293.5 30301 30644.5 30145 Glycerol triundecanoate 3604326 4778234.5 3419379 11321135.5 3586557.5 2167092 4320206.5 2109122 2730821.5 4832492.5 11667954 5663514 1807620 2358207.5 1666196 1830460.5 4943389 2930003.5 2927973 3658312 2458081.5 2675073.5 3508726 1978687 10999713 4453691 3252626.5 2127843 5910644 2419453.5 5560866 2054733 11327252.5 3333664.5 5976915 11732609.5 2948940 9201801.5 5933520.5 7486992.5 11405898 10413139.5 2645144.5 2708047 8396510 3718120.5 2240001 4448755 2455698.5 3272199.5 3516318.5 2624139 4424765.5 2603853.5 2855143 3398005.5 2632945.5 2308156.5 12005505 1677383 2899379 2721613 2291273.5 1414749.5 1425820 1414061.5 1416429 1414708 1413728 1415099 1414816 1414461.5 1416529 Hematoporphyrin IX 31734.5 33863.5 30339 46353.5 31859.5 30028.5 40376 45495.5 33087 34587 47597 33434.5 29575.5 26164.5 35209 27918 35690.5 30268 29637 38569 28367 30207 36927 26173.5 44484 32071 34164 35246 39793.5 31254 39924.5 29338 47074.5 29116 38767 47677 28774 46193 40647.5 40854.5 47162 45228 36975 40131 38633.5 37589 33525.5 38017.5 31630 31600 39591 29055 38347 29476.5 32114.5 30337 31010 28301 48502.5 27758 34207.5 30597.5 30388.5 25085 25375.5 24134 24433 24540 24022 24809.5 22707.5 25682.5 24708.5 Sucrose monopalmitate 28774 29254.5 26864 36401.5 30230.5 26199.5 29090.5 39644 27885.5 31698 35100 30015 25703 27095.5 24444.5 26176 29613.5 25515.5 25679 27531.5 27183 26832 28728.5 23975 32247.5 29835.5 31647.5 30324 33988 27064.5 35097 29411.5 46877 33107.5 39665.5 45918.5 31041.5 42026.5 36731 41537.5 42069 42306.5 28647.5 26890.5 35384 26984.5 25161.5 31468 27991 30310.5 31634.5 29264.5 30940.5 30432 28693 29771.5 32426.5 28198 39626 29434.5 30286 27334 30706 24653.5 22869.5 23346 23594 22889.5 22793 23626.5 25883.5 23586 25856 6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 24955 25711 26786.5 29199 26394 25052 25627.5 25746 26278 25532 28187 27474 23388 25449.5 29266 26409 25834.5 27233 26334.5 32526 27594 24884 27765 32479.5 28940 24080.5 26241 25295 30464 27245 26954 26663 28046 23724.5 25919 27096 24305 27674 26965.5 26273.5 29302.5 31302.5 23645 24372 26410 23405.5 25477.5 29435 26933.5 24820.5 24193 26411.5 27303.5 23577 29808.5 29047.5 24828 25438.5 30564 24274 26195.5 24864.5 24194.5 18955.5 22102 18407 19405.5 19588.5 19933.5 19511.5 19288.5 20078 20959 3,4,5-trihydroxy-6-(5-hydroxy-4-{2-hydroxy-3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)phenyl]propanoyl}-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid 29566.5 30290.5 27390 29398 29672.5 27622 28761 31555 28063.5 27870 28876 31297.5 44604.5 28049.5 102305 28009.5 30891 30729 30380 32233 31228.5 28083.5 28922.5 30712 27420 27722.5 27324 27426.5 29784.5 29528 29426 30532 29919.5 27833.5 27345 27521 27413.5 29312 28449.5 30737 29480.5 27984 24885 29880 31013 25264.5 29291.5 30856.5 29992 28965 28669.5 28546 28594.5 28068 29424 27051.5 28336 30476 31838.5 28385 28858 27255 27789 24689 25995 23957 23080 25196.5 25446.5 23752.5 25821.5 23799 25283 Karpoxanthin 16739 15540.5 14636 19958.5 19013 14805.5 24763.5 19167 16053 15100 20930.5 16537.5 14524.5 14453 13263 14246 15816 14039.5 14668.5 17135.5 16075 14452.5 16499.5 12730 22105 17211 17152.5 13552 18109 15087 16615.5 14530 20415 15571.5 19749.5 22914.5 15297 20212 20611.5 21766 23611 23223 14558 14735.5 19258.5 15661.5 13426 21084.5 14431.5 16488 16755.5 15379 15049 19721 21208.5 16587 16261 15576 20028 12984 14132 16006.5 14384.5 13756.5 14366.5 13729 14523 14146.5 13800 13235.5 14002.5 13494.5 13357 Janthitrem E 48213 45838.5 50376 46727.5 50760.5 47949 41160.5 41072.5 57580.5 46639 50322 52918 45776.5 44914.5 46002.5 48467.5 48954 46367.5 48340 41056 55649 45371.5 41022 42576 49699.5 55757.5 45248.5 52472 45664 39788 51613.5 42585 52914 45374 49717 47370.5 48220 52920.5 49551 51171.5 61549.5 45413 36101.5 37637.5 41390 40975 38257 51313 44930.5 45246.5 46028.5 42724 42710 46418.5 53871 47615 51494.5 42719.5 48686.5 43202 56807 45668 45296 66486.5 69902 60508.5 69406.5 63149 64965 65237.5 61249 69352 66607 11-[(2R)-3-[2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-1-yl]-2-methyloxiran-2-yl]-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(sulfooxy)undecanoic acid 31007 31178.5 32500.5 32604.5 33169 31424.5 32571 35595 32214 32093 31887 31848 34695.5 31997 182331.5 32321 32295.5 31273.5 32705.5 33281 32129 31594.5 32428.5 33553.5 31216.5 32806 31995.5 32171.5 31795 30967 33505.5 33135.5 32336 31398 32827.5 33322.5 31687.5 32778.5 32806 32386 33023 31767 31573.5 33478 31804.5 32109.5 33179.5 31999.5 31847.5 32785 31488.5 32193 33023.5 31969.5 31351 30683.5 32466.5 31853.5 33517.5 33086.5 33196 32694 31157.5 30689.5 31361 30314.5 30597 31478 31211.5 30142 29931 29895 31392 CE(3D5) 13367 13207.5 12128.5 15590 15096.5 12268.5 14046.5 11289.5 11863.5 12521 16464.5 12929 11284 12360.5 10448.5 11784.5 13233 11550.5 11869 13949 11276 11390 14052.5 11262.5 19700 11984.5 13940 10635 15324.5 11805 13774 11624 17801 12652.5 14148.5 17211.5 12341 15687.5 15800 17214 20851 18540.5 11925 11905.5 18090.5 13707.5 10765.5 14705.5 12024 13220.5 13235.5 12203.5 13789.5 11623 12550.5 13793 14250 11675 18529 10675 11497.5 12993 12856.5 20934.5 25943.5 20663 27318.5 30870.5 23671 22377.5 25268 26201.5 25801.5 UDP-acetyl-hexosamine 8989 9474 9493.5 9520 9751.5 9104.5 9255.5 9598 8198 8856 9309 8643 9269 9056 10177 8679.5 9246.5 9678 8803 8852 8910 9179.5 9649.5 9538 10174.5 9024.5 9811.5 10162 10095.5 8852.5 9019.5 8346 9216.5 8499 8891 8707 9550 8720.5 8779.5 8671 8690 8989 10156.5 8553 9393 10439 9446 8674 8779.5 9542 9249 9613 9017 9077 9049 8879 8331 9206.5 9470 8723.5 9337 9295 8846 9511.5 10481 9190.5 10480 10293 9378 9515.5 9169.5 10085.5 9617 C.I. Food Brown 3 8780 9095 9399.5 9375 9959.5 8924 9254 10146.5 8509.5 8840 9996.5 9049.5 9872 9290.5 10046 9617.5 9018 9390.5 8913.5 9773.5 9063 8868.5 9314.5 9223.5 10190.5 9218 9986.5 10031.5 10132 9329 9458 10326 9595 9256 8720.5 9422.5 9645 9753.5 9476 10467.5 9378 9540.5 12373 10350.5 10643.5 10583.5 10568 10539 9676 9852.5 9284.5 9751 9991 9171 9566 9330 9554.5 8989.5 9392.5 9690.5 9856 9169 9047.5 8818 9953.5 8970 9145 9808 9275 8820.5 9712.5 10409 10016.5 Oxyacanthine 29030.5 30388.5 28034.5 29008 31734.5 30892 28884 29856 30952.5 27029.5 29918.5 27304.5 29368 28742 90033 28376.5 28876.5 28966 26682.5 32065 30508 30714.5 32413 28495.5 30479 29307 31555 32912 33299.5 30674.5 36421 27852 33643.5 31384 32404.5 31059 29089 33146 33254.5 33549.5 31867.5 33025.5 26254.5 29131.5 30080 29644.5 28691 33449.5 27877.5 29954.5 29079 30444.5 29528 30984.5 30902.5 26538 28863.5 28141 31821.5 27553.5 30166 28202.5 29336.5 25917.5 26548.5 24111.5 26222 23875.5 25889.5 25186.5 25932 25774 28413 Torvoside G 31483 30002.5 30827 34167.5 34209 26377.5 45307.5 26283 32496 31284.5 41630.5 30544 26957 28395.5 27500 33749.5 33038.5 27450.5 26772 29288.5 26203 31013 31684.5 24068 35639.5 29635 37526 31350 32447.5 29469 36103.5 27760 33321 28976.5 36371.5 41151 31528.5 41076.5 34970 39066.5 43088 34939.5 26293 26135 44721 28293 23514.5 33743 30240.5 40933 34737 34753.5 36455 24311 38531.5 30368 27401.5 25486 29944.5 32954.5 27288 33320 34597 34629.5 35708.5 31993 35384 34297 30672 31651 30897.5 31674 31474 Peonidin 3-rhamnoside 5-glucoside 15452.5 14812 14040.5 15361 14346 13861 14928 16789.5 15781 15241 15983 14296.5 14901.5 14849.5 16305 15319 14716.5 14633.5 14015 16861.5 14990 15313.5 15613.5 14952.5 14850.5 13134 15138 15263.5 14312 15007 16175 15939 14545 15827.5 14753.5 13209 14311 14431.5 14265 15103.5 14487.5 14566 15906.5 16232 15151 16564.5 16722.5 14403.5 14736 14631.5 14305 15304 15694 14555 13358 14155 14909 14963.5 16036.5 15417 15544.5 14924 14094.5 13452 13038.5 12532.5 13409.5 12878.5 13589 12395 12298 12327 13490 Rutin 17335.5 18416.5 17714.5 18700.5 17135 17829.5 16326 19239 16871.5 18686.5 20899 19249 27765 19766 18528.5 18415.5 17758.5 18715 16495.5 20217 19496.5 18424 24503.5 17827 17676.5 16927 17485 17735 18056 18717.5 17683 19366.5 17807 18031.5 19861 15955.5 18430.5 17990.5 18660.5 18530 15779 16967 21059 19424.5 18497.5 19811 22162.5 19076 20069 18961.5 15524 22415 26081 16830 16950 15941.5 17372 19537 22200.5 18610 20349.5 17719 17849.5 17250 17773 17201.5 16650 16993.5 16809 15947 15131.5 15552.5 18024.5 Lercanidipine 19702 20376 18892.5 20336.5 20929 21035.5 19855 19764.5 19913.5 18941 20153.5 20208.5 19860.5 20432 42365.5 18920.5 20551 20179.5 19233 20014 20529 20091.5 19801.5 18393.5 21373.5 20341.5 20646 20647.5 21546 19752 21872 20394 22933.5 18991 21398 21986 19518.5 22430 20286.5 21289 22826.5 22087 20238 19438 20326.5 18731.5 18018.5 20881 19482 19596 20677 21052 19571.5 19342.5 20537 20070.5 20016 19451.5 22854 18568 19044.5 19385.5 20532 20919.5 22148.5 19515 22758.5 19749 20092.5 21181.5 20830 21060 20880 Moreollin 19702 20376 18892.5 20336.5 20929 21035.5 19855 19764.5 19913.5 18941 20153.5 20208.5 19860.5 20432 42365.5 18920.5 20551 20179.5 19233 20014 20529 20091.5 19801.5 18393.5 21373.5 20341.5 20646 20647.5 21546 19752 21872 20394 22933.5 18991 21398 21986 19518.5 22430 20286.5 21289 22826.5 22087 20238 19438 20326.5 18731.5 18018.5 20881 19482 19596 20677 21052 19571.5 19342.5 20537 20070.5 20016 19451.5 22854 18568 19044.5 19385.5 20532 20919.5 22148.5 19515 22758.5 19749 20092.5 21181.5 20830 21060 20880 Dimethylprotoporphyrin IX dimethyl ester 19702 20376 18892.5 20336.5 20929 21035.5 19855 19764.5 19913.5 18941 20153.5 20208.5 19860.5 20432 42365.5 18920.5 20551 20179.5 19233 20014 20529 20091.5 19801.5 18393.5 21373.5 20341.5 20646 20647.5 21546 19752 21872 20394 22933.5 18991 21398 21986 19518.5 22430 20286.5 21289 22826.5 22087 20238 19438 20326.5 18731.5 18018.5 20881 19482 19596 20677 21052 19571.5 19342.5 20537 20070.5 20016 19451.5 22854 18568 19044.5 19385.5 20532 20919.5 22148.5 19515 22758.5 19749 20092.5 21181.5 20830 21060 20880 6-{[1-(7-chloro-3,5,6,8-tetramethoxy-4-oxo-4H-chromen-2-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 15060.5 16689.5 15714.5 17390.5 15851 14307.5 15304 16492 14978.5 17002 15422.5 17070 16036.5 18407 13971.5 16228.5 15584 17200 15233 17494 16088 17230 18357.5 15856.5 15376.5 14585.5 16335 14805.5 15662 16099 16480 19917.5 15171.5 18207 16185 14134 15913 15053.5 15831 14722 14895 15703 20211.5 19045 17339.5 20589.5 19718.5 15372 18295 16969.5 16219 16723.5 19166 15238.5 15414.5 14418.5 16730.5 16906.5 17657.5 17938 17888 16051 15813 14229 15950 14176 15277.5 14366.5 14999.5 12834.5 14293 13860.5 14565.5 Protoleucomelone 15060.5 16689.5 15714.5 17390.5 15851 14307.5 15304 16492 14978.5 17002 15422.5 17070 16036.5 18407 13971.5 16228.5 15584 17200 15233 17494 16088 17230 18357.5 15856.5 15376.5 14585.5 16335 14805.5 15662 16099 16480 19917.5 15171.5 18207 16185 14134 15913 15053.5 15831 14722 14895 15703 20211.5 19045 17339.5 20589.5 19718.5 15372 18295 16969.5 16219 16723.5 19166 15238.5 15414.5 14418.5 16730.5 16906.5 17657.5 17938 17888 16051 15813 14229 15950 14176 15277.5 14366.5 14999.5 12834.5 14293 13860.5 14565.5 Maysin 15060.5 16689.5 15714.5 17390.5 15851 14307.5 15304 16492 14978.5 17002 15422.5 17070 16036.5 18407 13971.5 16228.5 15584 17200 15233 17494 16088 17230 18357.5 15856.5 15376.5 14585.5 16335 14805.5 15662 16099 16480 19917.5 15171.5 18207 16185 14134 15913 15053.5 15831 14722 14895 15703 20211.5 19045 17339.5 20589.5 19718.5 15372 18295 16969.5 16219 16723.5 19166 15238.5 15414.5 14418.5 16730.5 16906.5 17657.5 17938 17888 16051 15813 14229 15950 14176 15277.5 14366.5 14999.5 12834.5 14293 13860.5 14565.5 Safflomin C 16880.5 17163 17146.5 18022 17426.5 16787.5 16803 18408 18416.5 17417 19305 18169 19251 22065 17509 17533 17627 16544.5 15615.5 17555.5 17818.5 20341.5 18885.5 16981.5 17302.5 18767.5 17495 17917.5 18244 18512.5 18151 17616.5 17589.5 19252.5 17290 18387.5 17542.5 19921 17064 17536 18349 17018.5 17602.5 18053 17544 17675 21424.5 18103 17009.5 17568 16796 17711.5 21802.5 15786.5 16997.5 15395.5 18768 16906 20424.5 16602 17665.5 15627.5 16553.5 28095.5 24057 31168 20625.5 31271 24429 27612.5 27621 19806.5 25746.5 3,4,5-trihydroxy-6-{3-hydroxy-4-[5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4-oxo-4H,8H-pyrano[2,3-f]chromen-2-yl]phenoxy}oxane-2-carboxylic acid 23581 23162 22761 24008.5 23634 22347.5 21377 25382 23681.5 23961 23801 24531 23347.5 23429.5 25896.5 24273.5 25505 24275 22929.5 22405.5 24423 24987 24497 21255 23748 22492.5 23798 23137 24443.5 23275.5 24001 24349.5 22370 22204 24185 22295 22596.5 22264 24487 24310 23983 23079.5 21638.5 24484 25381 24359.5 25370.5 23753.5 22943.5 23832.5 24226.5 23515.5 24864 22733 22576.5 21363 22562.5 22339 27123.5 23409 24691 21339.5 22785.5 22454 23088.5 23014 20559 23920.5 23011.5 22354 23356 22129.5 23590.5 Didymin 23581 23162 22761 24008.5 23634 22347.5 21377 25382 23681.5 23961 23801 24531 23347.5 23429.5 25896.5 24273.5 25505 24275 22929.5 22405.5 24423 24987 24497 21255 23748 22492.5 23798 23137 24443.5 23275.5 24001 24349.5 22370 22204 24185 22295 22596.5 22264 24487 24310 23983 23079.5 21638.5 24484 25381 24359.5 25370.5 23753.5 22943.5 23832.5 24226.5 23515.5 24864 22733 22576.5 21363 22562.5 22339 27123.5 23409 24691 21339.5 22785.5 22454 23088.5 23014 20559 23920.5 23011.5 22354 23356 22129.5 23590.5 DG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 15555 16729 14623 25937 18745 13165.5 16711.5 12534.5 14467.5 16042 27593 18623 11951 14018 11534 13358.5 17320.5 14307.5 15911 16800 14256.5 14304.5 16921.5 11921.5 30235.5 16083.5 14809.5 13827.5 23807 14344 18136.5 13315.5 27664 14443.5 19236 29337 15799 24814.5 18764 21930 29412.5 28256.5 14800.5 15069 22464.5 16220.5 12619.5 17222.5 13508.5 16401 17682.5 14305 17075 13401 15132 16483 14037.5 13862 31548.5 11841 14250 14269.5 13976 17140.5 14970.5 14934.5 19738.5 16608.5 18152.5 15394 16308.5 15356.5 14595 6''''-O-Galloylquercimeritrin 12536 14476 12090 13510 13099.5 11901.5 21264.5 13471 12159 14219.5 13710 16536.5 11330.5 14069.5 11490.5 24153.5 24272 12691.5 11868.5 15962.5 12417 14264.5 16029.5 12730 16415 19810 22635.5 12340.5 12868.5 22129 14093.5 15420.5 12777.5 13354 30432 13368 15664 19247.5 14063 12221 15641 12803.5 14620 14403.5 13033 14378 14233 12234.5 14425 16710.5 14543.5 12656 26704 11977 12558.5 13587 12878 12725.5 13640 13653 12735.5 12035.5 14607 11677.5 11751 11501 11311.5 11839 11965.5 12167 11611 11976.5 11953 Nonoxynol-9 16642.5 17152 15999 20980 16883 13834.5 15793.5 18285.5 15011.5 16896.5 19719 18281.5 16615.5 18026 13926.5 16250 17968.5 17100.5 14752.5 22122 16174.5 20818.5 22008 14030 19003 14871.5 15868.5 15299.5 17877.5 15490.5 16735.5 23846 18113 17885.5 17155 18495.5 18489 17817.5 17589 16253 18502.5 19341 22507.5 19342.5 18300 21713 22640 16927.5 17730.5 19864 15963.5 19314.5 20441 14216 16619 17249.5 17388 16197 20553.5 20695.5 16230 14793 14968 18684.5 22356.5 19732.5 19156 18037.5 20315.5 16871.5 18947 16983 19820.5 Oryzanol C 35190 34361 32922.5 50188 49723 28539.5 33554 27449 29975 30427 51158 35942.5 26042.5 28366.5 21209 24818 31693 27384 28169 39451 28888.5 29655.5 36013.5 24963 58653 31932 31661 25665 51147 30608 40175 28394.5 55664.5 30559 38449.5 57246 32734.5 42644 43449.5 43687.5 51147.5 56049.5 31486.5 31090 50334 34028.5 27506 33301.5 28129.5 32788 36261 29283 37528.5 31378.5 35500 38746.5 29303 28442 53312.5 26873 26521.5 29379.5 29735.5 25511 29834.5 22963 26370 24373.5 25452.5 24702.5 26340.5 23689 27170.5 6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 14567.5 12620 15766 15612.5 15101 12474 14293 13846 14928.5 13950 14848.5 13867 13729 14645.5 13061 14291.5 15293.5 14970 13920 14088 15279 14676 13963.5 13711 14580.5 12758.5 15264 13796 15518.5 14602.5 14161 14667 15655 14130 14570 13149.5 14309.5 15678.5 15300.5 14673 15299 14510 15195 15188 14747.5 14895.5 15686.5 14394.5 15580.5 14653.5 15480.5 14466.5 17209 12707.5 14313.5 13752.5 13958 13899.5 14695 15299.5 13647.5 14098.5 13658.5 12813.5 13745 12041 13208 13486 13659.5 13152 12753 13429 13916.5 Matsutakeside I 25054.5 22766.5 25867.5 24649.5 25017.5 25870 22160 26512.5 23884 24518.5 26351 25643.5 28000 27528 34036 27362.5 25567 25379.5 25072 24937.5 26899 26376 26911.5 26435 23330.5 24140.5 24999.5 24629.5 26481.5 26159.5 25903 27540 25938 25589 23983.5 24967 23909 26480.5 25776 25028 25577.5 24693 24687.5 26091 23198.5 27320 25119 24747 25492 25343 25381 26355.5 28605.5 24144 24334.5 22701 26608.5 24499.5 26833.5 25760.5 27353 24716 25519 25306 26582 23377 25544.5 25195 25330 25542 24479 25842 27396.5 1-Arachidonoylglycerophosphoinositol 155751 166510 163473.5 154879.5 154791 159534 161149 167771 163564 181629 154731 151162.5 152585.5 155342.5 143115 164318.5 161392 160671.5 155823.5 162915.5 156207 160779 163084.5 168330.5 154342 158049 177351 155565.5 154371.5 169419.5 166224 158130.5 157498.5 152958.5 154636.5 167414.5 149974 159314 153541.5 164085.5 166518.5 164336.5 143566 145400 168120 179874 159596 207483 168015 180010 215257.5 168448.5 161492.5 153669 164813 175540 162919.5 155863 145227.5 157348 154886 155519.5 164755 629470 593686 669014 707244.5 524775 602434.5 597548.5 657961 621445.5 552241 Fasciculic acid A 28588.5 27862 23263.5 33625.5 27107.5 22058 30223 22071 21953.5 25474.5 37444.5 27962.5 22402.5 25738.5 21465.5 23596 24735.5 23402 22177.5 33496.5 24454.5 23939 35867.5 19683 34721 26003 28437.5 18851 30051.5 22979 25765.5 33514 36571.5 27124.5 33192.5 35779 28065.5 37543.5 35590 35840 41324.5 37722.5 31413 24849.5 33568 31292.5 30327.5 28477.5 24627 29725 27580 26407 29008 20097.5 25101 23944.5 28430.5 25790.5 34230.5 26202.5 22480.5 25313.5 21278.5 28148 29634.5 25300.5 27950.5 24699 26464.5 24504.5 26169 24374 28456.5 ADP-ribose 1"-2" cyclic phosphate 10226 10263.5 10304.5 9542 10939.5 9050.5 10649.5 12011.5 10267.5 10943 10637.5 11946.5 11680.5 10479.5 12148.5 10887.5 11189.5 11579.5 10326 10845 10211 10355.5 11017 10766 12324 10405.5 10088 12220.5 10096 9567 10564 10154.5 10633 10357 10758 9398 10122.5 8854 10747.5 10965 9768.5 10534.5 11844 10530.5 11090 13233.5 11909.5 10011.5 10397 10092 11124.5 11473.5 10618 10747.5 10116 9220 9768 10572 11556 10403.5 9977.5 11256.5 10513 13263 13518.5 12469.5 12489.5 13808 11932.5 12609.5 11516 13132.5 13543 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5,11-dihydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0¬≤,‚Åπ.0¬≥,‚Å∑.0¬π¬≥,¬π‚Å∑]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid 8572 8505 8923 9206 8899 8331.5 9149.5 9296.5 7766 8362.5 9811 8784 8360 8611.5 9638 8765.5 9056 8604.5 8520.5 9042 8771.5 9274 9828.5 9120 8962.5 8942 8868.5 9012 9247.5 8208 8660 9147.5 8502.5 8636.5 9178.5 8606 8159 9291.5 8185.5 8642.5 8613 8504.5 9507 9033 8672 9278.5 9662 8393 9282.5 8551.5 9265.5 9154 9463 8559 8218.5 7668.5 8094.5 8762 9639 8553.5 8828.5 8727 8275 9044 9752 9821.5 10370.5 9582.5 9134 9157 9798.5 10048.5 9409 C22 Cer 19456.5 21757.5 19792.5 20095 20886 22030 18798 20563.5 19767 20113 21509.5 22122.5 17828.5 21102 18656 23524.5 24542.5 22276 23018.5 19473.5 19776 19418 19387.5 16940 20439 19956 22358.5 18647 24470 18182.5 18014.5 21771.5 18383.5 19618.5 19363.5 18660.5 18882 20700.5 17295.5 18825.5 20966 20059.5 21751.5 19926.5 21818 17454 20148.5 19829.5 22257 21345 20353 19557.5 20363 28020.5 18977.5 17330 18555.5 18573.5 18057.5 17195 19435.5 20288.5 20951 15532 16729 18491.5 22454 16979 16110 18510.5 17385.5 17981.5 15098.5 (20R)-Ginsenoside Rh2 35215.5 33154 27612 42475.5 39567 30697.5 35642.5 22563.5 28663 27295 47080.5 32488.5 26143 28389 23620.5 27424.5 30058.5 26102 28618 34794 32440.5 28188 37599 21750.5 48378 33530 35316.5 21631 35321.5 32039 33495 27607 52475.5 28258.5 42591 47153 29787 49816.5 42971.5 51740.5 55877 50720.5 27322 27747 43082.5 30461 27322 36511 28055 32267.5 35271 31028.5 29054 21914.5 30838 30793 32650 27220 46031.5 26485.5 25243.5 32532.5 26158 28556 30638.5 29676 30670.5 27707.5 26820 29239.5 27999.5 26762.5 29111 Asitribin 19037 16303.5 14258.5 23274 20356.5 13625.5 16408 11776 15285 15435 24639 15244 13568.5 14787.5 12682.5 13813.5 16205.5 14250.5 14562.5 16587 15283.5 13697 17042 11667 27741.5 15694 16150 11124 17202.5 13689.5 19126 13856.5 27277.5 14631 23218 25095.5 14846 22551.5 22237.5 24639 28487.5 24598.5 13766 14657.5 23467.5 16724 12659.5 20021.5 13297 16393.5 16454 15508.5 13553.5 12101.5 15718.5 16915.5 17793.5 14377 20675 11328 12443 15857.5 13366.5 16297.5 19419 17771.5 18812.5 20516 18086.5 17571 17465.5 19790.5 18195 TG(10:0/i-12:0/13:0) 25951.5 33823 24879.5 52439.5 29829.5 20755.5 46939.5 18646 20667.5 38707 67962 30135 17460.5 20649.5 16481.5 17869.5 32309.5 20934.5 22637 24189.5 19556 22650.5 36563 19261.5 59456 30016 29358.5 20262 49266 21518 49332 20416.5 115009 34149 51668 88304 27658.5 47657 34991.5 55770.5 99381.5 73157.5 20021 26498.5 50071.5 31167 19390 36331 26840 31692 27451 18693.5 29050 20051 31516 29513.5 27038.5 22770.5 39824 14856 34383 23182.5 25259 14614.5 14638 14273 14842.5 14608 14277 14521 14770 14456 14501 Sucrose monostearate 22602 25373.5 25391.5 25874.5 25413 24827 25016 35667 28705 23747.5 26453 27635 28228.5 22243 26647.5 24670.5 24606 21205.5 25077.5 25742 27095 24762.5 25634 22801.5 26733.5 27359 28064.5 30603.5 27220 23875.5 27129.5 24091 27663 25650 29561 28975 25080 29866 30341.5 31855 34074.5 29453.5 22404.5 23079.5 24279 24815.5 23267 29257.5 22689 27068 25808 25035 26181.5 25364 30376.5 23862.5 26253.5 25471.5 26803 21757 27134.5 23223.5 24350.5 28641 30407.5 29440.5 31694.5 30023 27996.5 26443.5 26467.5 30261.5 29942.5 Tri-N-acetylchitotriose 26561 28294 29372.5 25715.5 28713.5 27135 26897.5 27504.5 25972 28192.5 26276.5 26516.5 27112 27268 27179 27145 31123 27323 25542.5 25870 27759 24632 25025 27983 26525 30672 26994 25957 26542.5 25043.5 28090.5 26594.5 28902 25200 24619 26250.5 26068.5 27675 27411.5 28437.5 27719 27103.5 22744.5 24296.5 26708 28145.5 24784.5 30219.5 26228.5 25209 28907 27833.5 26042 28377 24448 26664 29312 27715.5 29191 28234 26939 29025 27639 31810.5 29059 27586 28642.5 26996 29235.5 28765.5 26184.5 29501 28535.5 DG(15:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 55725.5 58625 56545.5 57880.5 57705 57857.5 56446 56136.5 54533.5 56078 60387.5 58073.5 55567.5 56373 54269 55639 58197.5 57095.5 55576 56962.5 56941.5 55210 57470 54451.5 59902 55462 54857.5 55173 58715.5 55252.5 55811 56523 60824 54099 55310 59022.5 55091.5 55634.5 56161.5 58919.5 58249.5 58375 56479.5 56978 62119.5 58279.5 55945.5 57834 56910.5 58251 57851.5 56507 55952.5 62664.5 56164 56570.5 56594 60575 63331 54870.5 55418 56269 55014.5 230883.5 157918 157986.5 304280.5 177543 201973.5 208739 190011.5 171812.5 132832.5 2''-C-Methylmyricetin 3-rhamnoside 5''-gallate 15265.5 14532 15610.5 14088 13739.5 14023.5 16171.5 15004.5 13430.5 15730 15023 16318.5 15804.5 16506 14734.5 20183.5 20294.5 14772 13847.5 15263.5 13618 16931 17505 15004 14745 14347.5 17271 15370.5 14936 16159.5 14197 16588 13812 15084.5 17191 14546.5 16639.5 20948 15174 15415.5 13281.5 13047 18241 17200.5 14510 15743.5 17757.5 13835.5 15435.5 18112.5 14342 13888.5 21214 14769 14360.5 13708.5 13655 15570 16553 17320.5 16658 13882.5 15372 14459.5 15379 13551.5 14509.5 15038 15349 13904 13493.5 13616.5 15132 2,3,23-Triacetylsericic acid 35327 31369.5 29793.5 30663 32776 29564.5 37514.5 34244 33285.5 28769 34079.5 30957 30229.5 33149 36631.5 30631.5 30571.5 27478.5 31183 35231 31198.5 31728 31506.5 29434 33105.5 30328 33946 32857.5 32827 31980 30097 30257.5 36950.5 41064 33460.5 35487.5 34439.5 35482.5 31907.5 40229.5 35077 34994 31550 32906.5 32858 31133 29432.5 38998 30971 39213.5 32401.5 33408.5 30901.5 33248 33270 30690.5 32671.5 30800 32434 30845 27887.5 30557.5 31536.5 26986 27832 26552.5 29044 27690 26537 27834.5 27297.5 27906 29541.5 Cloversaponin I 25575 25300 23403 29412.5 26983.5 24538.5 27842.5 41366.5 26834.5 23924.5 30744.5 25627.5 23256 26300.5 26385 24284.5 23400.5 25307.5 22518.5 26970 26499 27926.5 28955 24161 26755.5 26400.5 26557.5 25794.5 28724.5 27983 27942.5 31144.5 31496.5 29555 30545.5 32836 27543.5 30416.5 30337.5 32137 30729 29646.5 35493 27826 26926.5 33805 34126.5 28045 25136.5 27148 27077 28736 27381 23837 27113.5 24552 28656.5 23912 32431.5 24221.5 26914.5 27064 24175 27457.5 26267 26442.5 26148 24450 24325.5 23970 25125 27735 24487.5 3''-Sialyllactose 30497.5 29693 27456 27609 28405 29544 31958 29687 28888.5 33972 26297.5 29108 31789.5 41460 35094 29535 31846 29828 32995 32026.5 28211 30721.5 29819 37339 31639.5 36918.5 28940.5 32116 31027.5 36823 30189.5 28600 31449.5 28736 29575 29059 31335.5 29479.5 28174 30844.5 26731 27813.5 27502.5 29448 30052 28120 31541.5 27345.5 28440 28744 29296.5 27543 28883.5 29847.5 27867 27416 27115 31067 31143 25823.5 29187 29672.5 28985.5 81481 75481.5 96484 57292.5 102049.5 57271.5 87584.5 97114.5 48977.5 75357 Aflatoxin B1exo-8,9-epoxide-GSH 14785 14416 13772.5 13705 13311 12802.5 13197 14532.5 12915 14537.5 15251 15025.5 14451.5 21762 13912.5 14000.5 15224 14714.5 13836.5 15087 14002.5 15454 15207.5 13662 12924 15306.5 14283 13535.5 12883 15922 14449.5 16513.5 14302 15133 13462.5 13393.5 17930 13675 13498.5 14735 13892 13393.5 16500 14638.5 14553.5 15219 17240.5 13227 15406.5 14978.5 13081 13120.5 15308 13782 12342 12065.5 13295 13995 14778 15196.5 14024.5 13130.5 13463 27920 22589 28657 19114.5 32020 22620 24730.5 26306 18375.5 25134.5 Cer(d18:1/23:0) 16381 18161 15543.5 16386.5 17727 19067 16612 16944.5 16989.5 17181.5 16668.5 17450 16421.5 18397 16212 18375 18374.5 18736 18005 16550 16817 15965.5 16569.5 15019 16748.5 17020 17573.5 16686.5 19684 16779.5 16616 17453 16829 17404.5 16946.5 15005.5 16520.5 17482.5 15317 15635.5 16459.5 16828 16479.5 17414.5 17969 15242.5 17428 16926 16657.5 17776.5 17287 16324 16156.5 18797 17028.5 16306.5 15731.5 16412 16286 15975 16917.5 17712 17333 17775 17024 18413 18427.5 19419.5 16406 17787 18972 15677.5 17679 9-Oxoasimicinone 23744.5 23238.5 20281 25080.5 22288 17800.5 22349 14744.5 18707 21438.5 30709 19869 17518.5 22024 16212.5 17086 22964.5 19863.5 17122 22143 22952.5 19158.5 23531 16557.5 33882 23111 23450.5 17313 27855.5 19479 24018 19973.5 34478 21356.5 26792.5 30142 20219.5 30263 28167 30686 33990.5 29870 17692.5 19753 27762 19584.5 17062.5 25619.5 18814.5 20496.5 22567.5 19841 19076.5 16526.5 20899.5 20793.5 22687 18830 28825.5 16129.5 17305.5 20474.5 18826.5 27814.5 28540 29494 27539 31774 24947 27015 29326 23203.5 26479 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-hydroxy-3-[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-3-methylbutan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid 19576.5 19566 18970 18575.5 19781.5 18813 18670.5 21168 18847 19147.5 19526 18602.5 20285.5 24893 55489.5 19877.5 20105 18794 18092.5 19703 19888 18674.5 19952 18592.5 20308 20856 21955 20621 21239 20900 22102.5 18132.5 20166.5 19688 18815 18144.5 21599.5 19651.5 19567 21749.5 19296.5 20376 18893.5 19910 20137.5 20504 19377.5 19557 19310.5 20899.5 21127 21644.5 20029 18608 19793.5 18310.5 19703.5 19478 21357.5 19530 22605 20988 20189 32144.5 29088.5 32417 23279 37674.5 26017 31267 31356.5 22793.5 30744.5 Sanchinoside B1 38767.5 36173.5 33291.5 46200.5 43680.5 32816 36505.5 24696 32786 31373.5 49326 33928.5 30713 31934 29757.5 31773 33700.5 30063.5 32009 37684 37149 31431.5 40043 24691 52119 34007 38220 29434 38620.5 31206.5 36546.5 33010 53536.5 31875.5 45182 51555 37671 46189.5 45686.5 49071 58143.5 47984.5 27492.5 28802.5 45938.5 34190 27069.5 41852.5 30166.5 36121.5 38832.5 33043.5 34284 27592 38164.5 34752.5 39274.5 30524 42564 31616.5 26737 32529.5 29589 30697.5 33655.5 31176.5 33962 31349 31657 31737.5 30916.5 32326 31467 Annoglaucin 13503.5 14022 13077 14345 13836 11443 13677.5 9918.5 11885.5 13175 18935.5 13090.5 11068.5 12071 11145 11289.5 13284.5 12877 11523 14080 14078.5 10931 15397.5 10846 19903 13329.5 14046 11194 15984 11448.5 14367 18531.5 19126.5 13054 17830.5 18234.5 14460.5 17696 17131 18158.5 21360.5 18505.5 11457 11154.5 15895 13892.5 10890.5 15413 12246 13145 14962.5 12895 11387.5 10938 13886.5 12646.5 14627 12988 14672.5 9976 10470 13220.5 11852.5 10203 10901.5 10373 10265 10480.5 9432 9420 10594.5 9828.5 10154 TG(12:0/12:0/12:0) 32310.5 34946 35485 52386 43015 28967 33997 32042 29382 36635.5 60669 43725.5 27111 32215 22712 29429 41755 30801 37755.5 36236 28507.5 28701 34217 25638 41996 35716 29090 33981 39923 27837 41715.5 28477.5 44889 31790 38134 55897 34670 40924 45036 46655 59771 47693.5 29244 33380 47766 58262 27989.5 36415 32526.5 36515 35864.5 29822 33757 36589 29214 27970.5 33283.5 51327.5 39092 24887.5 30210.5 31221 28087.5 30134 33896.5 25900.5 30643 26188 28687.5 25368.5 27548.5 25972 27931 PA(14:0/18:4(6Z,9Z,12Z,15Z)) 17967 18815.5 18387.5 21903.5 21657.5 17534.5 18864.5 26350.5 18543.5 25275 23353 18866 18065 18631.5 18521.5 20941 20635 21667.5 18065.5 18880 19390 21196.5 21151 16524 20936.5 18549.5 20170 19784 23085.5 17975 19358.5 18202.5 20450 21434.5 21033.5 21530 18354.5 21777 20335.5 20995.5 23242 17592.5 22130 27584 21175 20631.5 18319 21732.5 20474 21120 20199.5 20728 30404 18654.5 20016.5 19334 21501.5 19033.5 20975 21172.5 19048.5 18729.5 18318 24200.5 26248.5 24381.5 26653 24983 21023 19789.5 23948.5 21747.5 22843.5 PA(16:0/14:1(9Z)) 17967 18815.5 18387.5 21903.5 21657.5 17534.5 18864.5 26350.5 18543.5 25275 23353 18866 18065 18631.5 18521.5 20941 20635 21667.5 18065.5 18880 19390 21196.5 21151 16524 20936.5 18549.5 20170 19784 23085.5 17975 19358.5 18202.5 20450 21434.5 21033.5 21530 18354.5 21777 20335.5 20995.5 23242 17592.5 22130 27584 21175 20631.5 18319 21732.5 20474 21120 20199.5 20728 30404 18654.5 20016.5 19334 21501.5 19033.5 20975 21172.5 19048.5 18729.5 18318 24200.5 26248.5 24381.5 26653 24983 21023 19789.5 23948.5 21747.5 22843.5 Petunin 15408.5 14684.5 16339 15461.5 16452.5 15921.5 14617.5 17422.5 15536.5 17095.5 14196.5 16500 14782 16998 15364.5 16165 15061.5 16792 15092 15429 15127.5 16270 15661 14650.5 15455 14751.5 17527 15644 16512 15257.5 14246.5 14335 16132.5 15711.5 14770 14828.5 16470 17421.5 14861 15486.5 15210 14568.5 16895 15809 16383.5 15590.5 16499 16480 15497.5 14718.5 16488 16570.5 16326.5 15760.5 14307 13948 15429 15862 16270 15956.5 15759 16140 15494 13471.5 13879 13188.5 13089.5 13827.5 13550.5 12584 13319 13295 14028 6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol 15408.5 14684.5 16339 15461.5 16452.5 15921.5 14617.5 17422.5 15536.5 17095.5 14196.5 16500 14782 16998 15364.5 16165 15061.5 16792 15092 15429 15127.5 16270 15661 14650.5 15455 14751.5 17527 15644 16512 15257.5 14246.5 14335 16132.5 15711.5 14770 14828.5 16470 17421.5 14861 15486.5 15210 14568.5 16895 15809 16383.5 15590.5 16499 16480 15497.5 14718.5 16488 16570.5 16326.5 15760.5 14307 13948 15429 15862 16270 15956.5 15759 16140 15494 13471.5 13879 13188.5 13089.5 13827.5 13550.5 12584 13319 13295 14028 PA(14:0/18:3(6Z,9Z,12Z)) 39519.5 32486.5 37311.5 48699 33921.5 32281.5 33691.5 40372.5 32288.5 58118.5 39464 39567.5 35833 42556 29853 40512.5 39936 46192 40550 44014.5 41552.5 42519.5 42946 35443 35826 27381.5 33698.5 28944 38462.5 29755.5 41532.5 46471.5 37214.5 42594.5 44795 35387 34792.5 40157 37839 35330 36367.5 37468 48866 57385.5 45700 46075 46436 39644 60410 53486.5 34900 56134.5 72237 44994.5 31075 39388 57602 39580 46358 47284 32044.5 30993.5 31389.5 51831.5 46284 52027 53550.5 50671.5 43903.5 34586 45617.5 45672.5 46628 DG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 12185.5 13928 13787.5 14896 13834 15457.5 12916 12460 19862.5 12803 17328.5 14881 21155.5 12403.5 13614 20295 14339.5 13824 14321.5 15767 13521 15773.5 16398.5 13718 14879.5 19058.5 13178 18046 13912.5 18526.5 14826 18568.5 19653.5 16789.5 14966 15170.5 22446 13135.5 12364.5 13921 14888 15066 15601 16576.5 14095 12899.5 12912 16935.5 14636 12270.5 15824.5 12424.5 18060.5 13658.5 15935.5 14198.5 16764.5 11416 13487 22673.5 13773.5 13875 16085 15474 14287.5 14252 17849.5 15783 16219.5 15728 15809 14700.5 13818 S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione 38476.5 37372 42944.5 36586 44943.5 41190 34157 36143 45670 38345.5 40365 42538 39481 38227.5 36564 37747 40303.5 39493 40022 35222 46519 38966 34532.5 36861.5 41226.5 46296.5 37850.5 46256.5 39524 34456 43761 35027 42801.5 39414.5 43355 38985.5 42194 41427.5 43206.5 43992 44395 38452 29950 32607.5 35182.5 33885 32450 41616.5 36894 36488 38792.5 34260.5 35759.5 35595 39453 41015.5 44271 36787.5 40095.5 37171.5 39570 36712.5 38537 51651.5 53400.5 49471 52579.5 52207.5 50825.5 51011 47730.5 51073.5 53797 3''-Prenylapigenin 7-[rhamnosyl-(1->6)-glucoside] 24164 24221 23645.5 25479.5 23783 25367.5 23194.5 26855.5 24774.5 24463.5 24391 24886.5 25480.5 29638 27500 25744.5 24315.5 27938 22998.5 25122 24449 25190 27289 24197 25582.5 24340.5 25996 25984.5 25647 24895 28613 25617 24314 24995.5 25681 23215.5 23849.5 25967 26174 26061 24164.5 24286.5 25078.5 26715.5 24474.5 26928 26995 25794.5 25324.5 25771.5 23463.5 26717.5 26640 24404.5 23734.5 23723 23597.5 26568 26963.5 26170.5 27891 24051.5 24012.5 21660 21396 19503.5 20272.5 20986 20717 21383 21652 21059 23668 C24:1 Cer 21001.5 22596.5 22520.5 21266.5 23895 25691.5 20626.5 22702 23566 23310 24237 24913 21063.5 23174.5 21814 27001 26441 23657 24738.5 23038.5 22620.5 21572.5 22049.5 19520 23440 22705.5 24017.5 19931 25442 20984.5 20108 22255.5 19328.5 20132 20986 19646.5 20705 21233.5 20472.5 20120.5 23450 23401 22939 23153.5 24235 20320 24068.5 22166 24974 24345 23067 22667.5 20697.5 34599 20920 21051.5 23999.5 22142.5 21395 19440 22850 22252.5 23157 19069 21852.5 22150.5 28930 21016 20724.5 21687 22323 22699.5 18293 PE(14:0/15:0) 14889.5 14480.5 14915.5 18523.5 15904 13285.5 16064.5 13491.5 13123 14715 17827.5 14298 14726.5 15491.5 12270.5 14271 14570 14059.5 13106 14474.5 13286.5 13809 16165.5 11190 18275.5 14302.5 15490.5 12885.5 15076.5 14035 15415.5 15431.5 18404.5 13587 17956.5 15494 12835.5 17802 15890.5 17534.5 18919.5 16399 12619 12601.5 18167 13636.5 13896 15893 13239 17042.5 13246 13899 14975 13263.5 16131 13373.5 14323.5 15003.5 17101 12736 12678 15662 12593 12746.5 14304 12880 13266 14043 13298.5 11763.5 12875 12759 14463.5 C24 Cer 25310 26779 26291 26434.5 30084 30929 25808.5 29945.5 27968.5 29307 26452.5 28822 25345 27021 25711.5 33066.5 32383.5 29329.5 29353 26376 28316.5 24423 26705.5 23040 27190 26224 28222.5 23600.5 29502.5 25919.5 25603 26819 24694 24722 24823.5 22235.5 22920 27543 23496 24548.5 28029 25952.5 28048.5 27838.5 29726 24005.5 27817.5 27032 28838 29890 28300.5 26809 26289.5 38876 26869.5 25034.5 26153.5 24545 25288 25703.5 26521.5 27342 29275.5 18126 22408.5 21115.5 29289 20493 19956 21834 21402 20150.5 19100.5 6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 23872 22107.5 21126.5 23405 24603.5 23308.5 26127 28727.5 24780 24373 22767.5 22385 26539.5 23838 33896.5 22122.5 24792.5 25058.5 23696 24695 26372.5 23667 23703 21653 23573 23998.5 24784 24361.5 25217.5 23877 27457 22196.5 25959 23503.5 26075 23040.5 22299 24385.5 23411.5 26204.5 24123.5 24063.5 22118.5 27151.5 25448.5 25189.5 23805.5 24936 22650 23784.5 25726.5 24619.5 25037 23692.5 23642.5 23096.5 22810 23610 23489 22812.5 24982.5 23621.5 22791 21833.5 21507 20603.5 21466 21661.5 21876 21693 20902.5 21090 22408 Brassica napus non-fluorescent chlorophyll catabolite 3 23872 22107.5 21126.5 23405 24603.5 23308.5 26127 28727.5 24780 24373 22767.5 22385 26539.5 23838 33896.5 22122.5 24792.5 25058.5 23696 24695 26372.5 23667 23703 21653 23573 23998.5 24784 24361.5 25217.5 23877 27457 22196.5 25959 23503.5 26075 23040.5 22299 24385.5 23411.5 26204.5 24123.5 24063.5 22118.5 27151.5 25448.5 25189.5 23805.5 24936 22650 23784.5 25726.5 24619.5 25037 23692.5 23642.5 23096.5 22810 23610 23489 22812.5 24982.5 23621.5 22791 21833.5 21507 20603.5 21466 21661.5 21876 21693 20902.5 21090 22408 (-)-Matairesinol 4''-[apiosyl-(1->2)-glucoside] 24170.5 23169.5 28906.5 22512 28147.5 24126 23244.5 25010 25118.5 22991 24306 28429 29880.5 27986 117680.5 29199 24861 26833.5 26543.5 22329.5 29790 28633 27118 26227.5 25715 26334.5 26840.5 27243.5 27156 27098 23772.5 24577.5 27283 27911.5 25653 24086.5 26755.5 26133 25674.5 28951.5 25263 24057 20623 27689.5 25700 24633 24098 26463 25640.5 23162.5 25081.5 25689.5 27618.5 22644 25856 24362.5 21209.5 22756 27426.5 28292 25739 26631 26204.5 29799 27937.5 28113 25093 33681.5 26843.5 27458 29737 23997 29166.5 FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 18803 19409.5 19263 25911.5 21727.5 18306.5 22707 18909.5 18422.5 18887.5 24751.5 20266 16460.5 18432 15832.5 19406 20209.5 18368 17842.5 18004 19631 19097.5 20234.5 16751.5 24741.5 20175 21769 20167.5 26097.5 18897 22969.5 18171.5 30785.5 19910 25377 27698 19614 28824 23747.5 27236 29633.5 28064.5 16935 18250 22622.5 19070 17408 20553 18860 20859 20178.5 19702.5 19165 23887 21298 19299 18307 20372.5 25918.5 18701.5 18160 19082 18263.5 19655 19363.5 19929 20000.5 20450 19317.5 18227.5 19765 19360.5 19192 DG(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 18803 19409.5 19263 25911.5 21727.5 18306.5 22707 18909.5 18422.5 18887.5 24751.5 20266 16460.5 18432 15832.5 19406 20209.5 18368 17842.5 18004 19631 19097.5 20234.5 16751.5 24741.5 20175 21769 20167.5 26097.5 18897 22969.5 18171.5 30785.5 19910 25377 27698 19614 28824 23747.5 27236 29633.5 28064.5 16935 18250 22622.5 19070 17408 20553 18860 20859 20178.5 19702.5 19165 23887 21298 19299 18307 20372.5 25918.5 18701.5 18160 19082 18263.5 19655 19363.5 19929 20000.5 20450 19317.5 18227.5 19765 19360.5 19192 N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 43457 50080 35791.5 43628.5 46098.5 53111.5 38860 43862 46077.5 50709 45616.5 52098 42032.5 41360 45836.5 50292 49737.5 49196.5 47532.5 43477 48311.5 40944 41720 35325.5 42437 42564.5 49030.5 44193.5 49250 41772.5 41023.5 40582 45282 40896.5 46457.5 41718 40647 53046.5 40535.5 39809 39381 45051.5 46403.5 45642.5 44115.5 40578.5 46123.5 42014.5 47922.5 44558 45990 43944.5 42480 50614 40836 41632.5 37389 44367.5 42817.5 38181 43093.5 40550.5 39198 27167 26466 26209.5 29516.5 30687 27225.5 28062.5 28552.5 27027 27973.5 Riboflavine 2'',3'',4'',5''-tetrabutanoate 23468 25577.5 22674.5 25144.5 26986 24655 25316 31329.5 27182 26410 23494 26353.5 26944.5 25865 34201 24751.5 27808.5 26751 25332.5 26076.5 26094 26454.5 26982 22926.5 33958.5 27414 26995.5 25857.5 27783.5 26875.5 29385.5 24377.5 30541.5 26013 30833 29582 24890.5 29693 27736 29304 27801.5 29576.5 24319 26963.5 30653 25266.5 26357 28991 26748 28581.5 26782 28654.5 25221.5 29245.5 24276 26547 25660 26947 27272 24412.5 24207 28368.5 24168.5 23043 41023.5 24339.5 24845 24206.5 22249 21539 23449.5 22497 28907 DG(20:3n9/0:0/18:2n6) 38093.5 42927 38336.5 35862 40369 46390.5 35479 38963 37767 36114.5 39137 43903 40003 38684.5 32311.5 40816 48013 36947 40165.5 35780 37319.5 30831 33240 30205 36314.5 33389 38187.5 34243.5 42983 35560 35791 38160.5 44908.5 36110 43644 41983.5 39510.5 41248 40929 45737.5 45982 50963.5 42919 37361.5 50634 40783 39387.5 41896 43302.5 44731.5 49478.5 41273.5 35320 82757.5 34402 38350 37831 48262 41108 36367 37038 40612 36001 85520 58833 65815.5 100137.5 70923.5 79248 70945 75923 66069 71435.5 Lansioside A 15363.5 15966 15518.5 16508.5 16129 15053 13715 15230.5 14824.5 14303 15311 14539.5 14171.5 13846.5 12514 14257 16412 14128 12104.5 12643.5 14650 14480.5 15629.5 12950 13148 14356.5 16084 15650 16872 15678.5 17992.5 15677 24328.5 18112 23253.5 21585.5 18278.5 22031 19286 19620.5 21517 24024.5 14644.5 13769 16918 15128.5 15759 18066 16284.5 18032 18283.5 17241.5 17060.5 17707.5 15269 17309 15589.5 16146.5 15959 17899.5 17070.5 15622.5 16266.5 13001 11739.5 12694 12411.5 12405.5 11794 11927 14089.5 13262.5 13252 6-({3,7-dihydroxy-2-[3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-2-oxo-4-oxatricyclo[4.3.1.0¬≥,‚Å∑]decan-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 19642.5 22204.5 20919 22013 20008.5 19926.5 18283.5 22563 18690.5 22575 22257 24380.5 21624.5 23961.5 20497.5 19336.5 21848 22509.5 20614 22974 22564 23771.5 24400.5 19137 18600 19767.5 22376.5 19814.5 20107.5 19612 23392 25546 20943.5 21382 20190 18252 22306 20410 21686.5 20396.5 19562.5 18663 26296.5 24312.5 19931.5 23425.5 25582 20214 21334.5 22735 20813 22000 23697 20379.5 17689 16769 20060.5 22985.5 24107.5 26471 22840 19993.5 19060 18597 18269.5 16861 16978 18115 18731 17408 17701 17559 19022 Tricin 7-neohesperidoside 19642.5 22204.5 20919 22013 20008.5 19926.5 18283.5 22563 18690.5 22575 22257 24380.5 21624.5 23961.5 20497.5 19336.5 21848 22509.5 20614 22974 22564 23771.5 24400.5 19137 18600 19767.5 22376.5 19814.5 20107.5 19612 23392 25546 20943.5 21382 20190 18252 22306 20410 21686.5 20396.5 19562.5 18663 26296.5 24312.5 19931.5 23425.5 25582 20214 21334.5 22735 20813 22000 23697 20379.5 17689 16769 20060.5 22985.5 24107.5 26471 22840 19993.5 19060 18597 18269.5 16861 16978 18115 18731 17408 17701 17559 19022 Campesteryl alpha-linolenate 11618 12718.5 12242 11707.5 11592 14307.5 11834 11941.5 12408 13031.5 13361.5 13655 11362 12946.5 11997 13902 14364.5 13460.5 13125.5 12341.5 12430.5 12152.5 12006.5 11140 12541 12708 13304.5 11316 15036 12061.5 11255.5 13153 11439.5 11186.5 11516.5 11102.5 12326 12549 11039 11157 12494.5 12843.5 12119 12303 14002 11229.5 11672.5 12157.5 12831.5 14367 12294.5 12271.5 11769.5 18371 12033 11718 12115 11570.5 11419.5 11316 12091 12661 12643 10536 11728.5 11329 15310.5 10918 9943.5 11756.5 11345 10968.5 10035 Mucronine D 32915.5 23007.5 32663.5 32749.5 35742 29448 23709 26908 29945.5 36378 28323 25443 29632 25219.5 22082 26452.5 30719.5 29730.5 33421 24384 34266 27904.5 23594.5 25688 31043 27279 28170.5 32829.5 27413 22818 31451 22574.5 27545.5 27723.5 43625.5 38174.5 23668 28301.5 29447 27744 29848 36227 20929.5 24791.5 23764.5 23441 21094 25081 28249 27852 22745 40219.5 35053 33089.5 30858.5 30001 33413.5 22191.5 26339 31630.5 23955 24620 27030 34250.5 34436 40389 39393 35541.5 31659 30115 31771 35122.5 33937 DG(20:0/0:0/18:2n6) 15275.5 17435.5 15799 15788.5 18048.5 17916.5 15449.5 16879.5 14902 16367 17298.5 17557 13577.5 14892.5 15967.5 18493 18296 17277.5 15529.5 15988 15134 15869.5 16873 13680 16953.5 14847.5 18052.5 14845 18751 13765.5 16107.5 16160.5 17048.5 15776.5 16101.5 15161 16747.5 15679 14584.5 14271 15858 16670.5 17919 17193.5 17330.5 15078 16390.5 14828 16817 16528.5 15907 15472.5 15638 17559.5 14814.5 15300 15743 15085 14187 13839 15878.5 16484 15260 10814.5 11393 11255 13585.5 11784.5 11578.5 11092 11391 11780.5 11531.5 NAD (ox) 10184.5 9988.5 10539 10051 10757.5 10387.5 10249 10849 10482 10276.5 10639.5 10235 10465 10414.5 10893.5 10756.5 10421.5 10610 10047 10446.5 10430.5 10882.5 10378 10245.5 10602.5 10632 10094.5 12275 10730.5 9654.5 10305 10374 11017.5 10493.5 10462 10178.5 10642.5 10162 9735.5 10534.5 10669 9861 10923.5 11754 10680.5 10686 13134 10227 10701 10056 10057.5 10592 10556.5 10531.5 9525 9465 10118 9700.5 10852.5 10424 10229.5 10258.5 9848 9263 10174 9769.5 9362.5 9631 9238.5 9739.5 8749.5 8907.5 9953.5 Ceramide (d18:1/25:0) 17663.5 17354 17634.5 17050 20169 20693 17760.5 19127 18086 17398.5 17430.5 18895 19532.5 17604 19064.5 21123.5 18820.5 19381.5 18538 18074 19085 16821 17887 16229 17885 17642.5 19509 18344.5 20611.5 17635.5 18740 18107 18185 18242 18984 17687.5 18924.5 19235.5 17975.5 18682.5 16636.5 17675.5 18990.5 20116.5 18680 16687.5 19483.5 17241.5 18997 16734 18024.5 18067.5 18259 20618 19069 17454 16216.5 20263 18361 18602.5 18758.5 17815 18010 13479.5 14007.5 12685.5 14492.5 14202 13652 13951 14224 13640 14076 PA(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 31077 24211 24138 27117 25699.5 19997.5 24593.5 23934 24973.5 25625 28008.5 26846.5 23152 31137 22072.5 27372.5 25746 24541.5 25576 28804.5 26252.5 27218 27784.5 23638.5 29402 25561.5 27576.5 23796.5 28371 25851 26538.5 24950 26527 38239 30869.5 27754.5 23824.5 25660 27469 28561 26862 26641 22846 25860.5 27993.5 24403.5 23246.5 33492 24121 33254.5 26799 31323.5 29645.5 26359 27092 23384 29621 22684.5 24062.5 27108.5 22222.5 25190 24088.5 26293 29511 29812 29106 27056.5 25218 23622.5 27458 27333 25733 Campesteryl elaidate 11065 11987 11098 11682.5 11673.5 13446.5 10959 12246.5 11112 12006 11641.5 11874 10232 11088.5 11496 12503.5 12612 12471 11711 11538.5 11477.5 10382.5 10496.5 10003.5 11396 10372.5 12615 10279 13058.5 10676 10936.5 12102.5 10829 12464 12017.5 10624.5 11506.5 12482 11628.5 10243 10314.5 10474.5 12598.5 12441 11865 9884.5 11849 10997.5 10918 11461 12026.5 11291 11022.5 11895 11102.5 11673 10372 10694.5 11181 11120.5 11153.5 11199.5 10571 10029.5 9421.5 9135.5 9481.5 10460.5 9623.5 10031 9740 9726.5 10528.5 NADH (red) 10481 10363.5 10301 10541 9380 9645 9388 10889 10251 10088 10198.5 10049.5 9549 10575 10610.5 10525 10645 10988 10010 10413 10270 10278.5 10998.5 9705.5 9798 10065.5 10392.5 10792.5 10700.5 9987 10342 10540.5 10197.5 10967.5 9990.5 9553.5 11492 10444 10035.5 10961 10216 9827.5 10981 11534 10937.5 10803 12143.5 9252 9691.5 9942.5 10589.5 11519.5 10441 10450 10325.5 8938 10146.5 9913.5 10389 10562.5 10267 10787.5 10174.5 9619.5 9555.5 9227 9558.5 8935.5 8814.5 8516.5 9428 9265 9503.5 Glycogen 55074 56409.5 54403.5 56381.5 54909 56814.5 54179 56582.5 54762 52292 55962 53023.5 55843 54675.5 72773 57255 55704 55897.5 55544.5 57585.5 53721 54746 58421.5 52884.5 55253 54108 55045.5 55970 57388 50418 56730.5 54306 55812 54319 56242 53672.5 55853 55162.5 57254 55217 54032 57273.5 56067 57748 54925 56326 54847 59596 55277.5 53957.5 55901 57105 65065.5 54647.5 56573.5 52897 53684.5 54697 57623.5 53512 56179 55124.5 54607 58674.5 64689.5 58021 66633 64882.5 60054.5 58352.5 58709 60068.5 69609 PA(14:0/20:5(5Z,8Z,11Z,14Z,17Z)) 25819.5 21351 25853 32258 23777.5 22175.5 23216.5 31930.5 21646.5 33782 25271 25413 23070.5 33661.5 22035 28887 25371 27727 23535.5 28821 27143.5 29252.5 26864.5 21923.5 24236.5 20672 24673 20938 24510 22345.5 23646.5 26696.5 23719.5 30226 28898.5 23502.5 23335.5 24231.5 28206.5 23587 24986.5 26604 27871 38065 27183 26459 25500 25368.5 29792.5 39008 26373 49229 56302 29023.5 23608.5 22949 32934.5 23606.5 32169.5 41760 21941 21371 20349.5 40896 36026.5 37511 42953 41116.5 27577 25525 33865 33540 32628 DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 15612.5 16038.5 19396 17765 16319.5 14617.5 14786 12659 14866.5 15415 20414 14809.5 15328.5 15848 13175.5 16745 16500 16496.5 14866.5 19077 15226.5 15285 17229.5 14738.5 17602.5 16520 16888 15694.5 17979.5 14719.5 16470 17095.5 22349 15298.5 17043 19728 16045.5 17196.5 15327.5 16704.5 23523 20208.5 15743 14604.5 18122 14903.5 13758 16197.5 14286 15854.5 14907 14478 16773 16063.5 16746.5 15930 14123 14106.5 17289 15274 14777 14509 14336.5 19368 16467 15188 22804 17064.5 17419.5 15788 16495.5 15709 15785.5 DG(16:0/22:4(7Z,10Z,13Z,16Z)/0:0) 15612.5 16038.5 19396 17765 16319.5 14617.5 14786 12659 14866.5 15415 20414 14809.5 15328.5 15848 13175.5 16745 16500 16496.5 14866.5 19077 15226.5 15285 17229.5 14738.5 17602.5 16520 16888 15694.5 17979.5 14719.5 16470 17095.5 22349 15298.5 17043 19728 16045.5 17196.5 15327.5 16704.5 23523 20208.5 15743 14604.5 18122 14903.5 13758 16197.5 14286 15854.5 14907 14478 16773 16063.5 16746.5 15930 14123 14106.5 17289 15274 14777 14509 14336.5 19368 16467 15188 22804 17064.5 17419.5 15788 16495.5 15709 15785.5 N-(2R-Hydroxytricosanoyl)-2S-amino-1,3S,4R-octadecanetriol 35303.5 36331.5 30722 31752.5 36663.5 41364.5 30310 37113 34030 35543.5 34097.5 36217 35737 35220 34621.5 40686 39633.5 36289.5 37457 32679 39203.5 30717.5 31157.5 29270 34735 32366.5 37385 32543 37525.5 31547 34105.5 32849.5 31398.5 33010.5 33475 30013 32015 35330.5 31336 31645 32687 32953.5 36581 35317 35143 27860 36298.5 34624.5 38484.5 37204.5 33766 36181 35855 39012 33773 32363 31227 29136.5 30205.5 30061 34228 33229 33507.5 28365 25741 25600 28249 26378 25169.5 24832 27146 24556.5 27628 PA(14:0/20:3(5Z,8Z,11Z)) 46379.5 34275 56705.5 49454 41566 35054 38381.5 41382.5 41155.5 51450 38121.5 35735.5 43020.5 38489 35917.5 40457 39322 45242 42224.5 38205.5 42909.5 44910.5 41008.5 33350 43051 32184 38568.5 33245.5 37097.5 32800.5 39536 43426.5 42290 39725 47438.5 43981.5 37309.5 44845.5 42242 43073.5 39903 48232.5 43785.5 51843 59488.5 40761.5 37366.5 49107 59745.5 51403.5 40375 57686 70953 52638.5 42183 51688.5 52678.5 39597.5 43854.5 49776.5 33691 36379.5 37265.5 46932.5 43419 49771 51471 54424 38592.5 35780 43454.5 47163.5 42250 PA(16:0/18:2(9Z,12Z)) 92404.5 79252.5 91576 94528 88468.5 76025 87591 73051 88212.5 78251.5 91938.5 84184 84065.5 79219.5 68806 98087 86256 80893 84403.5 82086 80047.5 76617.5 81825 66045.5 82168 77133.5 86654.5 78195 89782.5 81713.5 83953 80638.5 87454.5 78997 85142 83790 73852 91091.5 80336 81418 85872.5 86031.5 70543 76384 108669.5 76268.5 87317.5 93807.5 99323.5 94607.5 90940 87245 94124.5 81430.5 95100.5 91883.5 78808 68420 73858 90717 82807 83181.5 92251 84940 89639.5 83403 92508.5 80172 87787 91427.5 92560.5 90267 78715.5 6-{[7,8,8,13,21,22-hexahydroxy-19-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.1‚Å∑,¬π¬π.0‚Å¥,‚Åπ.0¬π‚Å∞,¬π‚ŵ]tricosa-4,10,12,14-tetraen-12-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 26539 26685 28614.5 32826 27665.5 26930 23063 34856.5 25745.5 27001 31882.5 29283 29354.5 36276.5 23680.5 34588.5 27541 27775.5 22704.5 33754.5 31913.5 33519 32006.5 25056 26668.5 23058 29537 25256.5 27487.5 26288.5 28429 37293.5 28406.5 31171.5 25376 24212 33021.5 26728.5 31224 25656.5 28547 23575 34857 36735 30340 32262.5 37754.5 27255 29777.5 30716.5 26359 27471 34530.5 22808 25647 24412 29174 28180 34471.5 37950.5 30378 25718.5 27455 26023.5 29868 24327 24915.5 25694.5 27554.5 23390 25889 26988 26921 CE(20:3(8Z,11Z,14Z)) 11021 13112.5 12181.5 12113.5 12379 13302.5 11678 12036 11791 12293.5 12590.5 13451.5 12609.5 12811 11737 13017 14369 13802 13154.5 12254 12510.5 11399 11748.5 10690 12267.5 12441 13168 11309.5 13422 11919 11227.5 12826.5 11157.5 11909 12076.5 11084 11960 12115 11183 11850.5 12307 11964 12369 12026.5 13473 10875 12609.5 11834 12362 12850 12957.5 11571.5 11945.5 15655 11765.5 11159.5 11958 11668.5 11775.5 10704 12170.5 12917 12655.5 10029 10630.5 11284 14012 10175 10418 10605.5 11256 10816 10053 Diadenosine diphosphate 21571 23889.5 22591 25617 20806.5 21410 21149.5 26694 19922 27875 25369.5 28076 25595.5 29096 23539 24005.5 24542.5 27896 21188.5 30037.5 24074.5 26284.5 28698 22636.5 20389 20823 23013.5 19869.5 20858 22549.5 24588.5 34156.5 19967 26035.5 22981.5 19985.5 27707 20458 23961.5 20141 21066.5 19934 34085.5 28818.5 23972.5 29790.5 32658.5 20318.5 25598 25294 21440 23744.5 28127 21917 20263 19808 24849.5 25965 29123 30205.5 27762.5 21722.5 21301 20436 20911 19518.5 18459 20987.5 20636 19700.5 19778 19296 21823 Artonin D 29165 25880 26863 25322.5 28040.5 26320.5 27459 25687.5 26708 26612 26442 26977 26747.5 38813.5 28423 26114.5 28568 26404 27229.5 27686.5 27181 28775.5 25206.5 25310 27270 35478 28089.5 27777.5 28456 31255 27405 26179.5 28551 27728.5 27000 26474.5 29529 27837.5 26362 30493.5 26214.5 26418.5 24193.5 26845.5 27382 25795 27543 27012.5 25750.5 25427 28182 26845.5 26438.5 25217 27189.5 25713.5 27397.5 26485 27033.5 26347.5 26408 26124.5 27526 105390.5 69796 125296.5 56013 125199.5 67927 114610.5 122149 54687 74531 C26 Cer 25948.5 27678 25854.5 25710 29548.5 30478.5 26422 27757 28298 29317 26822.5 28902 26110.5 27030 28469.5 31757.5 29755 28517 27965 28350.5 28372.5 25752.5 25590.5 24308 26094.5 26024.5 26866.5 24064.5 27586.5 27125.5 26366.5 27342.5 26518.5 25214.5 28027 24427 27806.5 28737 25836.5 25443 26237.5 26000 31859 28300 27220.5 24174.5 29555.5 26274 26607 27136.5 27292.5 26853 26828.5 31794 26632 28245 25154.5 25242 26252.5 27296.5 27302 26912.5 25977 17617.5 18325.5 17141.5 17722.5 17675.5 17741.5 17411.5 18512 17798 18068.5 alpha-Viniferin 19501.5 19501.5 20574 20498 20261 19241 18786 20659 19269.5 18718 20921.5 20571 22400 21152.5 20564 20731 21262 21825.5 21109.5 21790.5 24080 21047.5 24048 19766.5 20856 20486.5 21218.5 22091 21600 21490.5 20158 18872 21240 21716.5 19270 18848.5 19920 20605 19912 23920.5 20298 19895.5 19925 21325.5 20810 20362 20860 19987 20507 20321.5 21330 20562.5 22122 18956.5 19814 18690.5 19604 19911.5 21521.5 21507 19444.5 19719 20576.5 18140 15350 15921.5 16318.5 17419.5 16379 16563.5 17234 17317.5 17898 7-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyphenyl}-11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2Œª‚Å¥,8-dioxatricyclo[7.3.1.0‚ŵ,¬π¬≥]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 16985 18753 17341.5 19048 17026.5 18702.5 15589 18798 16325 15860 17702.5 17042 18832.5 18582 17796.5 18057 17741 19475 16094.5 16483 17754.5 17659.5 18007.5 17350 18889 17149 16999 17933.5 17731.5 17006 18171.5 19343.5 16008 17660 16885 16838 18697 17408.5 17190.5 17740.5 16578 15836 16506 15761 18654 19489.5 19200.5 18099.5 17191 17199 17727 17488.5 18415.5 17407 17181 15865 17633.5 17562 19058 16709.5 16768 17228.5 16776 17549.5 16409 16004 15238 17453.5 17157 15005 16207 15280 17302 C26DH Cer 23061.5 25021.5 22877.5 22542 27522 29815 24801.5 26650.5 24952.5 26249.5 22633.5 26370 24198 25469.5 25388.5 28210.5 27092.5 26058 25149 24305 24398.5 22298.5 22779 21684 23847 22773 25402 22265 26769 24211 24968.5 24864 24320.5 23798 23840.5 21523.5 24438.5 25375.5 22988 23566 22925 24129.5 26611 26700.5 25224 22891 26231.5 23962 24807.5 24090 25486 24035 23220 28633.5 23726.5 25338 22967.5 22886 24977.5 25312.5 24977 25220 24553 15595 16236.5 14952 16171 16339.5 15748 15669 16983 16329 16929.5 Hydroxypropyl methyl cellulose 24083.5 26532.5 25509 27536.5 29572.5 27536.5 27131 25749.5 27641.5 25324.5 26918 26399 28639.5 28950 38673 27070 27650.5 24103.5 26217 27698 28244 25543.5 25418 23331 26881.5 26543.5 26591 26165 30312 24698.5 28841.5 26595.5 26505.5 28029 25678 26899 27369 30512.5 27149.5 29417.5 27657.5 26431.5 25519 28226 24703 25930.5 27161.5 31138.5 26924 26140 27596 28729.5 26084.5 26555.5 26063.5 25731.5 24153.5 26988.5 28726.5 26793 27235.5 28167.5 25865.5 26600.5 24844.5 23932 24910 26818 24400 23365.5 23728.5 25999.5 25158 CE(20:0) 13328 13644 12658 13267.5 14999 15270 12005 13867.5 13131 13806.5 13431.5 12527 13076 13459 13143 13606.5 15347.5 14532.5 13242.5 13939.5 13110.5 12956.5 13199.5 11427.5 12103 13302 14204.5 13153.5 14134 12739.5 13785 13756.5 12290 13051 14092 12458 13328.5 13799 12008.5 12665 11637.5 13153.5 14387.5 15039 13729.5 11639.5 13533 12751 13302.5 12552 14070 12400 12789 13637 13109.5 13123 12047.5 13735.5 12454 13123.5 12914.5 13298.5 12880.5 9665 9339.5 9267 10254.5 10019.5 9364 10182 10041.5 9459 9857 Cyclopassifloside II 17706.5 17701.5 18114.5 21231 20774 16230 20041.5 19506 18311 17808.5 21207 19001.5 15882 19091.5 17751 19504.5 20339 18245.5 17428 19235 18644 19825 20801.5 15299 21665.5 18071 19480 18551.5 21987 17924.5 19186 19631.5 22335.5 19947 20605.5 22817 20516 22476.5 21100.5 24097 22334 20244 18277.5 19247 21320 20876 18474.5 22118 18646 21542.5 19242 18985 19866 19374.5 19345 18352 20195 19173.5 20526 19997 18823 17985.5 17818 20790.5 21054.5 19953.5 22364.5 22052.5 21973.5 19514 19917.5 20209.5 21402.5 6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-6-(4-hydroxy-3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 33727 31387 37104.5 30388.5 40997.5 33563.5 31576 33603 43392.5 30939.5 32065 37054 33285.5 32937 35607 37551.5 37166 34919.5 35303 32392 38667.5 33969 32862 32960.5 34585.5 38300 37649.5 35716.5 39007.5 36738.5 37359 38183 39887 34784 37919.5 35792 35665.5 41651 35586 39790.5 41129.5 33394.5 25557 32439.5 32771 34037 32765.5 39905 36286.5 35055 36418.5 40191.5 33260.5 31036 36248.5 34672 32241 28129.5 35355 36327.5 39492.5 39595 38801.5 35713 36569 32587 37358 36387 36921.5 35604.5 34968 36231 36805.5 AS 1-1 11113 11243.5 12174 11257 10845.5 10880.5 11596 10641.5 11391.5 11351 12610.5 11427 10707.5 10790 10015 12500 10293.5 11164.5 10646.5 11367.5 10509.5 10699.5 11175 9960 12351 10822 11942 10637 12395 10606.5 9965 12909.5 12684 10692.5 10705.5 11617 11631.5 11106.5 10678.5 11182 12542 11571.5 11608 10863 11832.5 10633.5 11059.5 11131.5 11308.5 11768.5 11281 10695.5 10904 11433.5 11749 10484.5 10417 11100.5 12130.5 10337 10191.5 11539 10100.5 9879.5 10073.5 9792 11194.5 10187 9573.5 9846.5 10364.5 10655.5 9112 DG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 11113 11243.5 12174 11257 10845.5 10880.5 11596 10641.5 11391.5 11351 12610.5 11427 10707.5 10790 10015 12500 10293.5 11164.5 10646.5 11367.5 10509.5 10699.5 11175 9960 12351 10822 11942 10637 12395 10606.5 9965 12909.5 12684 10692.5 10705.5 11617 11631.5 11106.5 10678.5 11182 12542 11571.5 11608 10863 11832.5 10633.5 11059.5 11131.5 11308.5 11768.5 11281 10695.5 10904 11433.5 11749 10484.5 10417 11100.5 12130.5 10337 10191.5 11539 10100.5 9879.5 10073.5 9792 11194.5 10187 9573.5 9846.5 10364.5 10655.5 9112 PA(15:0/20:2(11Z,14Z)) 16973.5 15598 17690.5 16226.5 16069.5 15710.5 15009.5 13912 16324.5 15511.5 17077.5 15508 15152 15556.5 13591 17266.5 15861.5 15632 15101 15772.5 15017.5 14357 16259 14290.5 17833.5 15429 15862 15541.5 17659 15144 15825.5 17748.5 18637.5 14885 16108.5 16537 15229 16723.5 15847.5 16151.5 17722.5 17783 15623 14894.5 18918 15213 14759.5 16574 16920 16548.5 16673 15037 16347.5 15006 16559.5 15828.5 15578 14755 15673.5 15315.5 14917.5 15681 14970.5 13723 14091 13079.5 13863 13568.5 12889 13678.5 13890.5 13300 13422.5 PE(14:0/18:2(9Z,12Z)) 13709.5 12020 14787.5 13528.5 11960.5 11092.5 11794 10557.5 11947 12398 14645 11646.5 11194 11019 10435.5 11796.5 12147.5 12344 12108.5 11088 12276 11151.5 11526 11453 12110.5 12341 11550 12204.5 11609.5 11631.5 12143.5 12288 13785.5 10540 11580.5 12640.5 11284 14770 11353 12352.5 13074 12052.5 10954 10365.5 15512.5 9853.5 11072 12442 11758 12439.5 12013 11814 12671 11418 11706.5 11866.5 11532 11691.5 11360.5 10622 10858.5 11697.5 11901.5 10330.5 12568.5 9585.5 10738 10423 9870 10187.5 10074 10837.5 10285 PA(20:1(11Z)/15:0) 17840 15814.5 17047.5 18926.5 17810 16730 14924 14908 16234 16770 20681.5 16561 15788.5 14853.5 14012.5 16611.5 16474 14716 16252.5 16698.5 15179 14868 15637.5 13450.5 17267 14725 16188 15938.5 18103 15324.5 15143.5 15999.5 21017.5 15008 16493 18614.5 15742 18157 16873 16853 23845.5 19883 16393.5 16751.5 23186.5 15403.5 13897 15224.5 15849.5 16469.5 17965.5 16049.5 16027 17030 16705.5 15626 15573.5 15661 18765.5 14198.5 15150.5 14548 15081.5 12803.5 13854.5 12769 13420.5 13005.5 12371 13362.5 12594 12252.5 12697 4-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0‚ŵ,¬π¬≥]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium 13943 12800.5 13422.5 13711 13247 13271 12432.5 14175.5 13724.5 13058 14246 13414.5 12398 19047.5 13353.5 14789.5 13093.5 13498 14798.5 13600.5 12984.5 15411.5 13365 12559.5 13216 16752 16553.5 14367.5 12727.5 14544 13860.5 14079 12576 13496 12864.5 12438 15548.5 13214 12217.5 13808.5 12928 12684 13670 14447 13701 13279 14865 12677.5 13615 13550.5 14680 13553.5 14494.5 13626.5 13419.5 12396 13869.5 12989.5 13894.5 12181.5 13422.5 13720 12871 18342.5 16928.5 18015.5 14174 21622.5 16903 18977.5 19839 13552.5 19447 PC(14:1(9Z)/15:0) 15285.5 14415 18434 16181.5 14662 14262.5 14334.5 16729.5 13679.5 14405.5 15429 13044.5 15357.5 14345 15238 13458 16643.5 15627.5 13644.5 13195.5 12846 12554.5 12588 15030.5 12688 13219.5 13221 14772 13231.5 12585.5 13292.5 14196.5 13422.5 14473.5 13376 15044.5 12147 15494 13234.5 14470.5 14004 14014 13637.5 14735 19392.5 12291.5 12380 14447 13359.5 13620.5 13982.5 12113.5 13697 14398 14555 13823.5 13450 12652.5 13242 12241 11777.5 13860.5 15588.5 11402.5 12409.5 11845.5 12456 11428.5 11535 12148 11841 11495.5 12340 Dalfopristin 30006.5 29976 31435 31213 34460 35129.5 32288.5 36098 35026 30809 30685.5 29551 36049.5 30612.5 29049.5 32896.5 33529.5 30715 32764 31593.5 34766.5 33503.5 30788 31304 29788.5 32911 33195 38386 35754.5 30119 34413.5 33032 35030.5 31594.5 35613.5 33591.5 32353 35389 32701 39344 33205 33641.5 29600 31218 30850.5 32668.5 34923.5 35454.5 31120.5 31843.5 33241 35711 30642 32666.5 34417 29850 35046.5 32518 33370.5 33196 34457.5 34707.5 32684.5 35173 37202 34229 35476.5 34701 34609 32043.5 33642 34615 35470.5 Alpha-Tetrasaccharide 27763.5 28344.5 29928.5 27394.5 30641 30671.5 25451.5 23355 30329.5 26640 25976.5 25741 28166.5 26423.5 27504.5 30068.5 28639.5 29659 28341 26712.5 32096.5 27565 23662.5 25509 30599.5 27692.5 28250.5 29390.5 29139.5 25198 28067 24845.5 28763.5 23964.5 27607 26661 27176.5 29090 27107 30568 28219.5 27961.5 24017.5 25427 27911 26852 26701.5 28619 27198.5 27194 27148.5 28700 30580.5 26784 28424.5 28594 26607.5 25267.5 29838.5 24768 28906.5 30764.5 27885 27274.5 30935.5 27284 29847.5 27005 25965 27079.5 26771 28188.5 29367 Guanosine diphosphate adenosine 21507.5 24428 21813 26225 21497 21038.5 22173 25099.5 19766 26082 24477.5 27149.5 24711.5 27796.5 22579.5 23609.5 26129 27214 21913.5 27439.5 25072.5 26539.5 28925 22740 20279.5 20633 25463 22926.5 21307 21589 24248.5 32281.5 21727.5 25311.5 23505 21458 26268.5 21560 23809 21660.5 20029 20702 30185.5 27387 23624 28267.5 33872 19789 25276 26266 22228 24932.5 26215.5 22838 19956.5 20124 23997 25224 28056.5 26257.5 26651 22585 22345 20342 20901 17704.5 19507.5 19710.5 20246.5 18629 18941 20700 20933.5 3-(3,4-dihydroxyphenyl)-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1¬≤,‚ŵ.1¬π‚Å∞,¬π¬≥.0¬≤¬π,¬≤‚ŵ.0‚Åπ,¬≤‚Å∑.0¬π‚Å∑,¬≤‚Å∂]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol 20167 19876.5 20988.5 18559.5 20569.5 20155.5 19838 21248.5 19667 19447 19453.5 20244.5 21895 20180.5 20083.5 20227 22300.5 20390 18359.5 19514 20581.5 20230 19755 18877 19183 21128 22122 23217 21788 20496 22662.5 19297 24618.5 20605.5 23469 24064.5 22317.5 25500 21224 23547.5 24039 22479.5 19218 20675.5 19001 20188 21556.5 21168.5 20607 20811.5 22283.5 20908.5 20671.5 21263 19518 18748.5 19210 21869 20383.5 21983.5 21615 21524 21405.5 15301 17916 16150.5 15968 17148 15956.5 16792 16439 17254 16899 Maclurin 3-C-(2''''-galloyl-6''''-p-hydroxybenzoyl-glucoside) 16409.5 17052.5 16717.5 16929.5 17431.5 17741.5 15535 17993.5 16493 17770.5 17806 16870.5 17511.5 18961 17879.5 18720.5 17974.5 17837 16113.5 17004 16840.5 18008.5 18345.5 16937.5 16123 16165.5 18427.5 17408.5 18404 17705.5 18361.5 18961.5 18083 17963 18937 16522 19891.5 17445 17484 17982 16990.5 18526.5 19208.5 17397 17493 17807.5 20377 17207 17759.5 18024.5 17259 17087.5 18217.5 17725.5 17412 16264.5 15609 18014.5 16981 17287.5 19361.5 17974 16624.5 15073.5 16566.5 14520 14948 16010 15778.5 14275.5 13797.5 15417.5 16788 1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate 40095 38149 38647 36499.5 44757.5 36886 34624 35263 36648.5 37688.5 35626 34213 32458 33881 30625 41125.5 38390 35034.5 34912.5 34761.5 38118.5 33902.5 33516.5 35800.5 35693.5 35164 39054 33258 37022.5 37140 37797.5 35626 35923.5 32617.5 35143 35150 32257.5 37180 37508.5 35435 38380.5 37798.5 34579 34194.5 42711.5 35519.5 37327.5 42656 39404 41119 40096 39761.5 38381.5 39955 41302.5 37635 35021 35854.5 33752 39758 35900.5 34077 38532.5 33579 34546 33552.5 36217 32755.5 35209 34715.5 36301 34799 32977 DG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 16801 16070.5 16642.5 16912 16895 17236.5 16351 17202.5 16193.5 16566.5 18895 17510 16399 15810.5 15858.5 18131.5 18272 16909.5 17046 17656.5 18262.5 17236.5 16192 14818 16407.5 17222.5 19193.5 17770 19286.5 16380 16102 18591.5 17441 17704.5 17549.5 16148 17052 18466.5 15937.5 17378 17209 16805.5 18365 17917 18729.5 16321 15985.5 16734.5 18360.5 17039.5 18730.5 15716 16376.5 17571.5 18431 17712.5 16706.5 13813 16046.5 16895.5 15479 17149.5 15478 13207.5 12567.5 13239 14413.5 13567 12404 13128 13389 12736 13110 N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 25095.5 27077.5 25643 25734 30336 33242.5 28222.5 29878 28692 29679 25928 28704.5 28142 26938.5 28021 30598 28933 29868 27535 27834.5 28289 24434 25073.5 24565 26489.5 26555 27378 25880.5 29598.5 25120 26817.5 26569 25683 27232.5 27027.5 24476.5 25888 30622.5 26545 25097.5 25390.5 27258.5 29183.5 29824.5 27871.5 24541 29401 25602.5 26817 26748.5 29107 27130.5 24708 31205.5 27241.5 27571.5 25245 25525 26700 26944 28212 27643.5 26138.5 17127 17971.5 16286 18438 17723 16950 17310.5 17842 17247.5 17515 PA(14:1(9Z)/22:2(13Z,16Z)) 109453.5 98792 112768.5 109814 106126 93079.5 102498 86839.5 106617 92637 111572.5 105245.5 100607 95395.5 82134.5 117669.5 102410.5 95577.5 102479.5 96645 93180.5 91040.5 94259 77338 99258 91963.5 102210.5 93167.5 109898 93350.5 95743.5 96654 106487 92492 100875 100620.5 91156 108455.5 94651.5 101337 105846 105789 85946 91565 131091 92924.5 96772 110042 113374 112185.5 114714.5 99963.5 106196.5 98665.5 108156.5 111101 94829 84021 91099 108188 95721.5 99261.5 106697.5 107236.5 109665.5 105937.5 115033 99628 111059 113186 117387 110835.5 97875.5 DG(18:4(6Z,9Z,12Z,15Z)/24:1(15Z)/0:0) 22750.5 26421.5 24290 22677.5 24546.5 24767 22893.5 22021 21795 24263 22928.5 24323 21922.5 22253.5 21236.5 27954 25925 23816.5 25076.5 25652.5 24245.5 21117.5 23153.5 19690 23091.5 22427 24099 21804 24823.5 23282.5 23124.5 28257.5 25234.5 21765 23067 20892.5 23007.5 22312.5 21188.5 20488 23066.5 22283.5 25329.5 23934.5 21932.5 22092 22214 22684 25228.5 22595.5 25894.5 24156 23632.5 23784 21918.5 21892 21499 20488.5 21513.5 23092 24891 22073.5 22343.5 18051.5 18020.5 17051.5 19713 19044.5 19075 18181 21739 18851.5 18674.5 PA(18:0/18:2(9Z,12Z)) 81888 72135.5 83705 76275 82158.5 73151 75549 74396.5 77160.5 75185.5 83894 82208 75947.5 69806.5 68098 82459.5 79524.5 73532 77689.5 69006 71160.5 68838.5 70868 61278 72431 66551 71875 70876.5 77389 68892 67935 69846 74413 64341.5 72419.5 70112.5 70270.5 73997 71342.5 72204 77675.5 77200 73958 77003 90317 72126 74549 77098.5 85439 86805 81140 75919.5 82399 81218.5 85780.5 81397 73206.5 70134 72585.5 77115.5 73176 68770 76985 81966.5 82880 84862 91403 78937 84180.5 87450.5 93473.5 87475 75444 SM(d18:0/16:1(9Z)) 27870 27171.5 29588.5 28603.5 29830.5 29672 27805 24401.5 28773.5 29332 31560.5 29509.5 28682 26822 23912 34586 28218 27398 30759 30221.5 27942 27448 27171.5 24676.5 26749 28985.5 31552 27826 29398 26661 25929.5 29910 27130 24615 24794.5 24204.5 27061.5 26485.5 25348 27255 27615.5 27692 30416 27157 28326.5 25006.5 26141 29983 30198.5 31194 29746.5 26040.5 28892.5 32358 29713.5 28138.5 25397 25890 26074.5 29111.5 27850.5 26838.5 29252 21758 21360 21871.5 23488 21346.5 21400.5 21627 22962 21961.5 20358.5 PS(14:1(9Z)/16:1(9Z)) 24358.5 18983 23654 22699.5 23950.5 17423.5 19637 18406 21070 20938 22557.5 19516.5 19691 21086.5 17910.5 21721 19280 18562.5 20712 22230.5 20188.5 19358.5 21539 17857 22092 21170.5 22227.5 21291 22624.5 19794 20014 22879 23229 21908.5 21395.5 20677 21232 20215.5 20996.5 22194 21808.5 21335 20349.5 21197 21465 20643 21869 22095 20490.5 23189.5 20703 19554.5 22726 18092.5 23125 19655.5 21590.5 19870.5 21257.5 21432 20725 19907.5 21961.5 21292 23950 19987.5 23138 24079.5 20209 20123.5 22806.5 21613.5 20290 (5-{5,7-dihydroxy-4-oxo-3,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}-2-methoxyphenyl)oxidanesulfonic acid 18844 19344 21084 22330 22927.5 20378 20298.5 21309 20352 19959 21677 21383 20818.5 19995 18709.5 21445 20066.5 21523.5 21055.5 19338.5 22213.5 21434 20401.5 19199.5 19914 18695.5 20966.5 21823.5 22737.5 19583 21682.5 21538 19750 19609.5 20294.5 19062 20880 20118.5 20705 21260.5 21007.5 18007.5 21161 20321 20606 21548 21185 21255.5 19359.5 20373 19427.5 21840.5 22417.5 19357.5 19928.5 18523.5 19139.5 19516.5 20502.5 22505 22294 21558.5 20242.5 20334 21514.5 19352.5 20075 19808.5 20191.5 19936.5 21321 19225 20369.5 2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¬π‚Å∑,¬≤‚Å∂.0‚ŵ,¬≥‚Å∞.0‚Å∂,¬π¬π.0¬π‚Å∏,¬≤‚Å∂.0¬π‚Åπ,¬≤‚Å¥.0¬≤‚Åπ,¬≥¬≥]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22,28-decaene-12,27,31,34-tetrone 15081 15983 15141.5 16199 15172.5 14364.5 14776.5 17335.5 14004 16142 16597 17429 17563.5 16955.5 15576 16357 15724 18007.5 15305 18908 15647 17791 17947.5 14723 13867 14359.5 16007 14856 14749 14994.5 16492.5 19855 14008.5 16420.5 14911 13686.5 17867 13921.5 15812 14704.5 14325 14215.5 19406 18165 15750 19616 20023.5 14486.5 17368.5 16161 15760 15481.5 18281.5 13987 14267.5 14222 16690 17846.5 18194.5 17543 16847 14998 14534 14760.5 14567 12855.5 13540.5 14060 14931 13656 14215 13692.5 15219 N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 28061 29430 26299 27156.5 32611 34080.5 29047 30100 30936.5 29332 28084 28858 32281.5 27201.5 28510 34571.5 31734 31005 32561 28428 31288.5 27574.5 28991.5 26289 28138 29327 30976 29220 31146 28327 31203.5 27078 29572.5 27234 28681 26474.5 28601 31531.5 28969.5 29826 26166.5 28115 30152.5 33356 29509 28452 29948.5 27922 28263 26944.5 30183 27415.5 28807.5 30593 30808 30512.5 25257 28454.5 28603.5 30966 30920 27977 30638.5 20048 21654 19426.5 21616 22866 20786 20443.5 20985.5 21307.5 21898.5 19''-Hexanoyloxymytiloxanthin 14874 14524.5 16071 15469 16069.5 14880 15398 14988.5 14842.5 15189 15185.5 15002 14719 15526 13781 15430.5 14788 14380 13570.5 15785 15120 14908.5 15862 13968.5 13149 13399.5 15665 14511.5 15893.5 14205.5 15254 16190.5 18532 16517 17244 16234.5 16839.5 17691.5 16626.5 17772.5 17326.5 18758.5 16170.5 14974 15118.5 15159.5 15620.5 16666 15875.5 16557.5 17609.5 15812 17084.5 16040 15454.5 16358 15979 14141 16124 18090 15895 15290 14604 20574.5 23329 22777.5 21975.5 20442.5 21037 20126 22872 23013.5 19241 Delphinidin 3-(6''''-malonylglucoside) 5-glucoside 14710.5 16104 17912.5 14499.5 15258 16479.5 13703.5 16233 16619.5 15484 15236 15012 15550 15651.5 15172.5 16087.5 17419.5 15973.5 15076 16180 16618 15996 14880.5 14683 15077.5 14443 16263.5 17810.5 16078 15411 15312.5 15899.5 15414 16675 14706 14421.5 16259 14676.5 15498.5 16240.5 15519 14306 17212 16038 15057.5 16361.5 16908.5 16653.5 16312 16222.5 15901.5 16529.5 16807.5 15747 15338 13454 15433.5 14867.5 15222 15411 15927.5 15404 14858.5 14624.5 14778.5 15452 13651.5 14900.5 15652.5 14692.5 15180.5 14677 14517 PE(14:0/20:2(11Z,14Z)) 150251 113918.5 167884.5 145602.5 122930.5 108970.5 116701 125769 111185 113964.5 129719.5 109587 116041 126792.5 104156 122889.5 147332.5 113286 115778 107216 92642 99647.5 98382 104879.5 94998 104498.5 104663 127776 116429 105445 98881.5 100899.5 112595 113788.5 104216.5 118957.5 88755 147371.5 103404 124193 103178.5 106971.5 99582 108768 206024 104474 103839 118149 117156.5 133538 133576.5 112524.5 113246.5 141272 116097.5 108955 100803 100613.5 91293.5 114520.5 91342 115838.5 139166.5 140663 153424.5 143158 153120.5 127145.5 143813 159803.5 135722 143997 123833 TG(14:1(9Z)/14:1(9Z)/14:1(9Z)) 78851 81364.5 84230.5 85083.5 80619 86018 84594 70010.5 83300 106028.5 93582.5 89953 76296.5 72987 58881 98946 91680.5 85075.5 99855 82669 78420 80039.5 86616 73073.5 74949 85146.5 86041 70492 85538 72514.5 75248.5 90785 77402 67587 70073.5 70251.5 76885.5 79597 69733.5 71049 79094 76778 83019.5 77812.5 77808.5 82001.5 82339 89569.5 96585 98870.5 89026 81744 78462.5 111383.5 79311.5 79400 70001.5 87525 70105 80275 71274.5 75832 80801.5 133445 119675.5 134064.5 151325.5 139732 128863.5 136997.5 149579.5 123941.5 122964.5 DG(24:1n9/0:0/18:2n6) 23085 25032.5 22952 24676.5 25028.5 27654 23009.5 23371 24093 25527.5 23547.5 24606 22369 23179 22116.5 27940.5 25967.5 25105.5 25868 24303.5 22507 22565 22577.5 20702.5 22108.5 22733 25413.5 21885.5 24190.5 21774.5 23368 23638 24069.5 22101.5 22376.5 22475.5 22678 24479.5 21699 21691 21387.5 22879.5 25078.5 25658.5 25926.5 21204.5 24757.5 24574.5 24928.5 24389.5 24680.5 23023.5 22882.5 29021 24209 22989 21511 22478 22624.5 23053.5 23266.5 22460.5 23305 20854.5 20306.5 21200 23667.5 21189 20426 21001 22461 20438 21038.5 PC(15:0/16:1(9Z)) 107535 103214.5 127537.5 101317.5 100993 101332.5 97778 135945.5 91121.5 96759.5 98433.5 91221 109656 97146 121052 87551.5 120861.5 115702.5 91690 83779 81756 80023 79601.5 105274 78199.5 86656.5 77423.5 112749.5 81607.5 88991 81911 89216.5 86012 92939 77845.5 97318 74702.5 98212 79042 89561 82369 83791.5 101872.5 104256 139609.5 81937 92836.5 102191 92129 100142 100446.5 78424.5 96858 121150 115714.5 113621 95680.5 89162 90892.5 84372 80110.5 90818 111630 84401.5 82418 86429 87244.5 79963 83162 91202.5 85675.5 83081 80543 Salvianolic acid L 20928.5 22066.5 23424 22709 22694.5 22373 22010 24343.5 22968 24332 22927 22756 24927.5 23528 23428 24440.5 23631 24131 23222 25144 23178.5 23559.5 23216.5 22270 21331.5 22120.5 22438.5 21001 23717 21868.5 23898.5 24874.5 21983.5 22442.5 21534.5 20368.5 24077.5 22712 21327 23354 21225 20590 24005.5 24642 22071.5 24384 26340.5 21446.5 23551.5 24272 23000 22290.5 23549 24251.5 23403 20510.5 21330 22718 23889 23334.5 24485.5 22214 21461.5 17869 17951 17322 17973.5 19157 18099 16704.5 18332 17666 18458 Phytosulfokine b 22543 23923.5 24656 21959.5 25557 25333.5 22972.5 28061.5 24631.5 24341 24050.5 23730 26124.5 25608 23442 25307 23902.5 24808.5 23754.5 24706.5 25466.5 23472.5 22482 23974.5 20943 23047 23624 23936 23856 24005 24812.5 24082.5 21379 22201 23603.5 22510 24169 23461.5 23642.5 24418.5 22691.5 22512.5 23262 25541.5 25395.5 25442 26664.5 23224.5 24007 23737.5 22843 25810.5 24890 25567 22922.5 20831 23271 24324 24187 23706 24350 23389 23951 20161.5 18746.5 18314 19346.5 20546 20098.5 18473.5 19332.5 19428 20480.5 Gnemonol A 22543 23923.5 24656 21959.5 25557 25333.5 22972.5 28061.5 24631.5 24341 24050.5 23730 26124.5 25608 23442 25307 23902.5 24808.5 23754.5 24706.5 25466.5 23472.5 22482 23974.5 20943 23047 23624 23936 23856 24005 24812.5 24082.5 21379 22201 23603.5 22510 24169 23461.5 23642.5 24418.5 22691.5 22512.5 23262 25541.5 25395.5 25442 26664.5 23224.5 24007 23737.5 22843 25810.5 24890 25567 22922.5 20831 23271 24324 24187 23706 24350 23389 23951 20161.5 18746.5 18314 19346.5 20546 20098.5 18473.5 19332.5 19428 20480.5 ADP-Ribosyl-L-arginine 22543 23923.5 24656 21959.5 25557 25333.5 22972.5 28061.5 24631.5 24341 24050.5 23730 26124.5 25608 23442 25307 23902.5 24808.5 23754.5 24706.5 25466.5 23472.5 22482 23974.5 20943 23047 23624 23936 23856 24005 24812.5 24082.5 21379 22201 23603.5 22510 24169 23461.5 23642.5 24418.5 22691.5 22512.5 23262 25541.5 25395.5 25442 26664.5 23224.5 24007 23737.5 22843 25810.5 24890 25567 22922.5 20831 23271 24324 24187 23706 24350 23389 23951 20161.5 18746.5 18314 19346.5 20546 20098.5 18473.5 19332.5 19428 20480.5 PC(15:0/16:0) 45675 46450.5 49711 48261.5 48729 48728 47201.5 52873.5 45050 44817 48628.5 47078 45761.5 42525 52210 47446 48962.5 47180 46799 42721 44940.5 39961 41517.5 44187 42398 43888 44261.5 45452 42417 43440.5 40572.5 41244 40092.5 40653.5 39421 42285 40280.5 43658 39587 42456 41483 42409.5 51739 51891.5 55662.5 42994 44209.5 48300.5 46692 49977 50295.5 40417.5 46275.5 51892.5 50807 45687.5 45390.5 41393.5 45414 41420 42082.5 44899 47016.5 65155.5 61666 69453.5 71555 63521 67091 70949 75071.5 66130 55086.5 Xanthochymuside 17305.5 18587.5 18265 17008 19272.5 19237.5 16978 19335 19024.5 19481.5 17461 16899.5 18858.5 20311 18173.5 18959.5 18868.5 18631.5 18395.5 18258.5 18589.5 18624.5 19295.5 18466 16995.5 17499 19483.5 18378 19332.5 18051.5 19190 20032.5 17605 16151.5 17470.5 16605 17029.5 18238 18847.5 18668.5 17245 16261 17832.5 18967.5 18606.5 18329 20501.5 17952 18142 17688.5 18770 20146.5 19113 18520 18644.5 17135.5 17447 18359.5 18323.5 18108 19179.5 18283.5 19257 15332 14712 14767.5 13642 15505 15383 14157.5 15251 14126.5 15472.5 PA(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 22097 22484.5 20779.5 20510 24802 22307.5 28370.5 19323.5 22518.5 21546 21596.5 21032 19844 22133.5 17866 23343 21611.5 20582 23947.5 20612.5 22571 21612 24220 20402 19932.5 21351 22854 19365 19883.5 24468 19883 20825.5 21232 20650.5 21371.5 19923.5 21101 19857 20066 20781.5 20919 21189 18074 18454.5 22212.5 23410 21811 22729 20702.5 24051.5 20669 21557 21256 20232.5 28917 22621.5 20128 21726 22908.5 22339 23561 22578 23796 20625.5 23347 19807.5 22096.5 21583 22881.5 21702.5 22759.5 23947 20236.5 PE(18:4(6Z,9Z,12Z,15Z)/P-18:1(11Z)) 35805.5 30360.5 34831.5 31582.5 34879.5 38757.5 59311.5 27549.5 34972.5 28094.5 39601 31738.5 32677 32826 26376.5 33605 28105 28525.5 31000.5 29773 30880 31573 39071 31611 29393.5 32412.5 46267 33699 32953.5 36479 26822 31360.5 32510 29579 26095 34484 49349 31212.5 28783.5 32284.5 34665 32180.5 29346.5 27374.5 38611 28520 29128 41274.5 33309 32806.5 32146 30322.5 35225.5 25747 71013.5 31001 29423.5 32655.5 40795.5 31337 30965.5 42226 36058.5 26560 25727.5 26119.5 28200.5 26662 25644.5 27823 28192 26396 24260.5 PE(18:3(6Z,9Z,12Z)/P-18:1(11Z)) 197417.5 171364 171947 168884 241072 187145 143843 134438.5 162594 131477 195760.5 174722 154347 164837 129731.5 205240.5 133875.5 131767 160936.5 141300.5 172595.5 149146 161762 178091 168847.5 157698 332349 163012 185131 143373 143557.5 178854 157134 121540.5 122896 166664.5 180826.5 135611.5 193861 178573 234418 188173 156345 158909.5 230267 129474.5 164420 214507.5 186396.5 224068 188384.5 188682 171401.5 142509 204052.5 156075 168940.5 185913.5 174059.5 183933.5 138437.5 161173.5 158303 320352.5 264340 347188.5 381072.5 286683 286899 382230 396644 270823 221597 Alliospiroside C 25933.5 25376.5 26196 25764.5 27064 25277 23582.5 26238 25796.5 24576 25787.5 29907.5 28051.5 25345 24374.5 29957 26615 25038 22973.5 22098.5 26995.5 31656.5 29510.5 25716 23115 32382 33460 34094.5 37775 30340.5 34642.5 32217 45879.5 33951.5 46215 42808.5 33684.5 43329 36892.5 42689 45584 49247.5 26062 25614.5 27668 25896.5 25296 32850 26634.5 28554 30109 28524 25827.5 32787 25928 30411 25484 26752 26053 27457.5 28462.5 26094.5 26135 30166.5 27225 27387 28075.5 25616.5 27730.5 28338 30253 29891 27835.5 Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 26943.5 18917 21032.5 22829 22565 20209.5 19776.5 18413.5 21826.5 19356 22070.5 22083 21074 21949.5 19026.5 20141 20119.5 19425 20503 21389.5 19389 20847.5 20981.5 18992.5 21207.5 21564.5 24294.5 22462.5 25129.5 23033.5 22801 23005.5 27534 28115.5 26667.5 24371 23721.5 25156 25003 27708 25897.5 28842.5 17920.5 19808 21103 19478.5 18779 26062.5 22087 24822.5 23378 21318.5 21334 20784.5 22891 21532 20411 19745 21029 20472 19434.5 21053 20749.5 20809.5 20597 23297.5 23854.5 21269.5 20080.5 21171.5 23294.5 21348 22044.5 PS(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)) 17943 16431.5 18187.5 17598 18916 16781 15927.5 17058 18027 15784 17659.5 17234 18267 17834 15033.5 17901 16717 16692 17012.5 16231 17579.5 18066.5 18187 16373.5 16516 18127 20287 19719 22828.5 18208.5 20721 18314 23538.5 19713.5 23016 21899.5 20101 21409.5 21325.5 22834.5 21129.5 25424.5 15557 15662 17749.5 16673 16558 19427 17428 18749 19902 17446 17926 19396 18038 18539 17261.5 17763.5 18619.5 17580.5 16973.5 17487 17749.5 27564.5 28075.5 26662.5 28226.5 26403.5 25957 25583 29204 27463.5 29476 Bismurrayafoline E 17943 16431.5 18187.5 17598 18916 16781 15927.5 17058 18027 15784 17659.5 17234 18267 17834 15033.5 17901 16717 16692 17012.5 16231 17579.5 18066.5 18187 16373.5 16516 18127 20287 19719 22828.5 18208.5 20721 18314 23538.5 19713.5 23016 21899.5 20101 21409.5 21325.5 22834.5 21129.5 25424.5 15557 15662 17749.5 16673 16558 19427 17428 18749 19902 17446 17926 19396 18038 18539 17261.5 17763.5 18619.5 17580.5 16973.5 17487 17749.5 27564.5 28075.5 26662.5 28226.5 26403.5 25957 25583 29204 27463.5 29476 PE(18:1(11Z)/P-18:1(11Z)) 97304 100422.5 107412.5 99173.5 111039 108159.5 92345 97044 100882.5 101887.5 137074 115728.5 98823.5 98512 96326 119199 99263.5 97276 101097.5 101094.5 94989.5 101751 95489.5 83568.5 104501.5 100386 117193 101506.5 115454.5 89087.5 89585.5 107282 104615.5 93397.5 97465.5 106477.5 116909 107046.5 92583 97857.5 118387 113279 118564.5 108640 117144.5 83105.5 99604.5 98536 113538.5 104885.5 108069.5 95145 105758 104040.5 109602 101165.5 98655.5 89340.5 95726.5 105328 93261 98526.5 96101 117726.5 105147.5 128035.5 160249.5 109042 107818 139228 134273.5 112878 89160.5 DG(11D3/11D5/0:0) 58259 52684 66479.5 54192 59819.5 57961.5 57788 45508.5 60918 61180.5 70539 60381.5 63033.5 55053.5 49261 70274 55938 58313 63658 62385 54752.5 56828.5 55402 51062.5 57434.5 61612.5 62313 61493 65420.5 56143 54442 66454.5 59275.5 51028 53150 53355.5 60472.5 54096.5 50598 55863.5 59981 60371.5 60508 55185 59090 47474 52657 58271 66724 63850 56557.5 51959.5 59102.5 64799 62980.5 54672 51567 52422.5 50348 60618.5 55255 58404.5 59642.5 58130 55177 63354.5 73944 55164.5 53638 66470 63480 56088.5 47776.5 C24 CerP 20869 21107.5 21626 20590.5 22447 23163.5 20866 21480 20957.5 22043 21145.5 21265.5 21145 20051 20526 24119.5 22161 21698 21749.5 22124 21086 20379.5 20850.5 18811.5 21268.5 20982 21241.5 20928.5 22149 21599 20422 21509.5 20677.5 20165 20562 19699.5 21859.5 21580.5 19298 19867.5 20921 20648.5 23851.5 21333 21505.5 19316.5 21701 21234 21205.5 21406 21808 21066.5 20571.5 23592 21576.5 21741 19245 19500 20237 20395.5 21075 21156 20756 20195.5 19940 20121.5 23111.5 19617 19422.5 21118.5 21637.5 19875.5 18206.5 Glucosylceramide (d18:1/18:0) 20869 21107.5 21626 20590.5 22447 23163.5 20866 21480 20957.5 22043 21145.5 21265.5 21145 20051 20526 24119.5 22161 21698 21749.5 22124 21086 20379.5 20850.5 18811.5 21268.5 20982 21241.5 20928.5 22149 21599 20422 21509.5 20677.5 20165 20562 19699.5 21859.5 21580.5 19298 19867.5 20921 20648.5 23851.5 21333 21505.5 19316.5 21701 21234 21205.5 21406 21808 21066.5 20571.5 23592 21576.5 21741 19245 19500 20237 20395.5 21075 21156 20756 20195.5 19940 20121.5 23111.5 19617 19422.5 21118.5 21637.5 19875.5 18206.5 PC(18:4(6Z,9Z,12Z,15Z)/P-16:0) 179862.5 173790.5 192691 181557 189511 178718 178874 140287 185784 222338 195248 180490 182480 157261 137572.5 230864 173714 178172 193816.5 202727.5 178844.5 171835.5 194133.5 149083.5 165722.5 178701.5 203530.5 168917.5 176273 160561 171879 205399.5 175088 161155.5 162243.5 158683.5 170425 150883 156917 173863 162098 167488 171369.5 154738.5 181062 149826.5 147014 180208.5 180970.5 176341.5 194814.5 154186 178630 186111.5 183955.5 175655.5 171841.5 145545.5 150234.5 183077.5 154071 167535 175988.5 304355.5 241184.5 266489 292495 303394.5 300309 243962.5 327241 291652 197541.5 Glabrin D 26463 22779 25186.5 24358 28101.5 24211.5 22580 24947.5 25731 23326 25406 24189.5 24939.5 23298.5 24298 28259 22464.5 24658.5 25046 23361 28354.5 26759 24921.5 22731.5 23755 23738 28541.5 29687 26334.5 22946.5 26237.5 25516 27402 26229 25210.5 25677 27247 25750.5 24191 28468.5 25238.5 25240.5 24114 25703.5 24213 25306 23588.5 26208.5 26416.5 27572.5 27501.5 24745.5 25956 24139.5 27725.5 25258 24208 24787 25474 27700 25387.5 24454.5 25533.5 33619.5 36127 35443 36086 38331 34111.5 33039 29837.5 35946 33888 PA(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 30656 22704 27668.5 28365.5 26275 24290.5 25024 24302.5 26581.5 24055.5 27903.5 25958.5 23652 26820 20567.5 28688.5 24561.5 24672 25963.5 29414.5 24577 25444 28420 22412 24349.5 25585 30096 27086 25642 26649.5 26515 26962.5 30890.5 31961.5 27333 25876.5 27812 29947 25493.5 30790 27838 28414 27400.5 26097 30440 24832 24286.5 32351 24899 29568.5 29794 23488 26925.5 25527 27815 24221 23913 23443.5 25623.5 27860.5 23797 26103.5 25111.5 25151 25289.5 24480.5 28507 26127.5 24686.5 23837 27123.5 27637 23997 Malvidin 3-(6-malonylglucoside) 5-glucoside 19337.5 18635.5 19665.5 18127 20069 19939.5 18631 19050 18992.5 19983 20485 18980 19555 21150 17286.5 21169 20608.5 20194 20261.5 18008 19987 18209 18381 16765 17047 18907.5 19616.5 20637 20373 18301.5 19921.5 19467.5 19032.5 17473.5 17539 17827 18513 16415 17691.5 19947.5 18456 17695.5 17245 19054 20492.5 19816.5 19000 19086 19370.5 19062 20521.5 18044 20408 19740 20237.5 18310 18059.5 18273.5 17891.5 19805 18005.5 18569 18347 16629.5 16962 15915.5 16836 16801 17352 17264.5 16701 15796 17893 Alliosterol 1-rhamnoside 16-galactoside 24918.5 23537 23544.5 25166 25832.5 21784.5 24687 21810 22205 26563.5 25275 24487.5 21352.5 22815 22104 28000.5 24629 24699 25767 25188.5 25580.5 24747.5 25232.5 22060.5 21408 22894 26851.5 23733 26752 24708 25831 26181 29108 25874 30183 25199.5 25688.5 26125 24525 27734.5 27669.5 27726 25664.5 24126.5 26354 25571.5 25028 25066.5 24179.5 27111 25722.5 23959 24456 22257 25335 22332.5 22766 23846 24332.5 25748.5 24382.5 21773.5 24010.5 26310 27308 29074.5 31138 26520.5 26904.5 26871.5 31207 32752.5 24915.5 PC(15:0/18:2(9Z,12Z)) 1920244.5 1709955 2015291.5 1886251 1787674 1498523.5 1745053.5 1462374 1727488.5 1589199.5 2031537 1847767 1673280.5 1645829.5 1364243 2074553 1731655 1556543.5 1782470.5 1777427.5 1501089 1522863 1600612.5 1262847 1710033 1558749 1715206 1596425.5 1893359.5 1574305 1539475 1694095 1739101.5 1644948 1658059 1712956 1604886 1878830 1553048.5 1717298 1692764.5 1764448.5 1453099 1524640 2497798 1523117.5 1670443.5 1864983 1960241.5 1955657.5 1943730 1687499.5 1857186.5 1802925 1833077 1951215.5 1621048.5 1367633.5 1498546.5 1754145.5 1591059.5 1736130.5 1759200.5 2734534 2651083.5 2646119.5 2833832 2284024.5 2635475.5 2824199.5 2822927 2533091.5 2173653 PG(16:0/18:2(9Z,12Z)) 38345.5 33678 35296.5 35061.5 42347.5 33663.5 34482 31558.5 31668.5 34241.5 36851 35264.5 31720.5 34366 28325 37835 35621.5 31800 34695 33818 31871.5 30879 33633.5 29113 30747 33494 35216.5 32135.5 33413 31658 30787.5 33914 33579.5 32002.5 30606 32620.5 32339.5 33388.5 32593 33553 33154 32421 31156 31026 41123 30446.5 33720.5 33905.5 34267.5 37156 35053.5 33047.5 33907.5 33809 36611.5 33525 31311 32490.5 32424 32508 33093 34625 35100.5 45008 49735.5 43339 48282 42998 55599 47395.5 47477 51017.5 41089.5 PE(O-16:1(1Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 193117.5 191860 181778 179601 244780 191341.5 209288 170622 181231.5 169634 225099.5 203334 172065.5 188332 157842 232110.5 173154.5 161455 206662 176578.5 176743 191210.5 219116.5 172035.5 180199 181622 273340 178611.5 192391.5 194747 157069 190685.5 186148 165975.5 161398.5 197184.5 240733 176143 182359 187610 219644.5 192432 183862.5 166263.5 217051.5 171173.5 195819.5 197986.5 189810.5 217569.5 191243 206103.5 194198 187609 261056 192898.5 169716.5 196435.5 216226.5 189156.5 181353.5 206466 193005 432523 369253 467118.5 536172 396362 386969.5 508266.5 543076 396437 289402 Plastoquinone 9 18565 18359 18515.5 18919.5 19296 19194 18000 16439.5 18085.5 21024.5 18034.5 18571 17330 17414.5 15951 22587.5 18933.5 18841 19493 18626 17660 17429 18207.5 16627.5 17292.5 17655 18936 16376 18032 17285.5 18516 18816.5 18718.5 17134 17507 16887 17625.5 17369.5 17751.5 16988 18188.5 17910.5 18171 18508 18141 18226 18289.5 18296 19101.5 18639.5 18748 17378 17449 22232.5 18997 19371 17064.5 18092.5 17787.5 18158.5 18262.5 17625.5 17972 15164.5 15104 15944 16635.5 15274 15364.5 15410 16870.5 15241.5 14607.5 PC(o-16:0/18:0) 18565 18359 18515.5 18919.5 19296 19194 18000 16439.5 18085.5 21024.5 18034.5 18571 17330 17414.5 15951 22587.5 18933.5 18841 19493 18626 17660 17429 18207.5 16627.5 17292.5 17655 18936 16376 18032 17285.5 18516 18816.5 18718.5 17134 17507 16887 17625.5 17369.5 17751.5 16988 18188.5 17910.5 18171 18508 18141 18226 18289.5 18296 19101.5 18639.5 18748 17378 17449 22232.5 18997 19371 17064.5 18092.5 17787.5 18158.5 18262.5 17625.5 17972 15164.5 15104 15944 16635.5 15274 15364.5 15410 16870.5 15241.5 14607.5 PE(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z)) 251363.5 235865.5 266715.5 224788.5 323375 233029 210365.5 195215.5 233798 190247.5 297781 243427.5 226338.5 213843.5 173523 271069.5 191309 193403.5 226341.5 190976 220952 228277.5 227794.5 207285.5 237795.5 214764.5 337652.5 233058 264923 203009.5 208479 246794 243592.5 178181 176932.5 240204 275150 199339 263272.5 261029 306668.5 265813.5 218822 196417 294782 176439.5 227317.5 274465 259580.5 264637 246620.5 251777.5 234592 212310 297989 213375.5 223828.5 233295.5 252037 257079.5 196433 218855.5 221360 363103 305828.5 396617.5 425646 317928 326744 428937 446963 323672.5 252551 beta-Casomorphin (1-6) 40495.5 25524.5 37307.5 42244.5 35147.5 30031.5 25587.5 34354 32642 48406.5 27593.5 26468.5 29426.5 29359.5 24537.5 30032 35741 37701.5 41761 26695.5 38272 34041.5 25900.5 30315 37040.5 23999.5 30004.5 25276.5 30123.5 25762 33549 26218 29359 33645.5 55814 46333 24250 29849 31643 29092 30273 50055.5 26799.5 33525.5 32584.5 26036.5 25019.5 31555.5 41532.5 37102.5 29097.5 70451 67172 54156 40658.5 43671 51428.5 26343 38928.5 40715 23732.5 28370.5 25833.5 35421 27767 52296.5 41920.5 36779 25984 25120.5 32465 33688 30906.5 1,26-Hexacosanediol diferulate 20905 19736 18480 18923 19972.5 18367.5 17272.5 16896 18253 20570.5 19902 19681 18156.5 17849.5 16428.5 20472.5 19438 18487.5 19723.5 19472 18546.5 18160.5 19225 16670.5 17650.5 18712 19184 17639.5 18909 17260 18353.5 19915 18970 19706.5 18602.5 17583.5 18600.5 19202 17627.5 18299 19477.5 18334.5 18411.5 17687.5 18774 19198.5 18475.5 20782.5 18043.5 22069 18913 19816.5 18618 19439.5 19254.5 18462 17484 18786.5 17242 18724.5 17151 18972.5 17288.5 18591.5 17519 20270.5 17476 16930 19346 19449.5 17833.5 19066 17520 PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z)) 240018 242090 269579 229957 322162.5 257375.5 213239 242509.5 235619 210453 266554 244556.5 258091.5 222221 232137 298929.5 222521.5 231572 238281 206012.5 243615 218690.5 216527.5 234136.5 229765.5 222847 294646 231030 247696 211489.5 204664.5 243694.5 232946 192871 180307.5 253126.5 245313 199350 240024 244477 294853 252451.5 278475 254636.5 294946.5 182248.5 234752.5 274439 275802 275402 251578 234800.5 246486.5 246654 289573 244151.5 250332 238894.5 240492.5 240924 200098.5 211007 241618 382415 323436 422965 513778.5 332683.5 345233 464445 483066 332373 258168.5 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3,6-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexa-1,4-dien-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid 19410.5 19163.5 19084 18857 20108 19507.5 18535.5 18605 19716 18395 19449 19210.5 19192 19541 17756 19912 17661.5 18875 19164.5 18329 20228.5 19654.5 18562 17528 19185.5 18969 21219.5 18774 19557 19425.5 19248.5 18336.5 19000 19098 18022 18245 18527 18385.5 19155.5 18983 19076.5 18580 17559 18541.5 20087.5 19716.5 17503.5 20297 19491 18200.5 18990 18533.5 18678 16744.5 20236.5 18095 17801 18672.5 18541.5 18259 19311 19502 19537 19692.5 18828 18511 19615.5 19124.5 20498 19955.5 19862 19063.5 19413 PC(P-18:0/P-18:1(11Z)) 23536 24831.5 21976 22918 25226 28133.5 23918.5 25931.5 24467 26402.5 24455 25639.5 24098 22998 24339.5 26841.5 26075 25543 25415.5 23755.5 23817.5 22413 23375.5 21332 23028.5 22949 24865 23610.5 25623.5 22978 24147 24633 23080 22456 23393.5 22426.5 23395.5 26213.5 22094 21799.5 22656 24414.5 25640 25359.5 25282 21508 24489 23976 24550 23858.5 25683 23690 23262 26580.5 23894 24094 22550 22190 22966.5 24565 23077 23920 23979.5 18566 18799 19204 20955 18786 18364.5 19246.5 20452 18565 18066 PC(14:0/20:2(11Z,14Z)) 94007 85840.5 92665 95629.5 91997 87199.5 87952 75675.5 95816.5 86654.5 99937.5 96886.5 92925 86013.5 72644 108027 88668 84645.5 93603 91262.5 82634.5 81428 84940 69669 88310 84558 89906 82074 99107.5 84715 83378 88883 95302.5 84437.5 85487 86409 82292 96909.5 84613 87060.5 88970.5 95207.5 78566 79265.5 108771.5 78810 84503 96010.5 100500.5 97690 94536.5 88751 97044 88028 93176.5 94748.5 77568 75679.5 78903 94930.5 83282.5 91176 91138 96324.5 94120 93848 104004 85852.5 94290 102801 105353 95913 84211 Bilirubin glucuronide 13186 14621 13330 13905.5 13909.5 14205 14625.5 18994 14061.5 14554.5 15556 13307.5 14063 13413 16910 13356 14266 14322 14679.5 16676 13590 13446 13944.5 13970.5 14579 14101.5 14148.5 15179 13931 13320 15041.5 13891.5 14548.5 13172 13790 13860.5 13094.5 13839.5 14641 14361.5 13862.5 13791.5 15993.5 16020.5 15193.5 15444.5 16071.5 18175 14028.5 14342 15655.5 13567 14538 14191 14219 13409.5 13791 14636 16213 13577.5 14370 14643.5 14096 14448 13691.5 14075.5 14274 15115.5 14666.5 13596.5 13451.5 13722 14018.5 PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 167086 198146.5 176652.5 173310 201114.5 184124 198424.5 205943 152842.5 209615.5 187346.5 164626 132013.5 187609.5 129047.5 205247.5 219412.5 132167 202044.5 156485 148176 155394 147596.5 182357.5 126094.5 158533 160565 155438.5 138880 164077.5 127984.5 134004.5 133589.5 165217.5 139016.5 143950.5 143957 182324 142235 139617 130260.5 141857.5 168766.5 178980.5 173297.5 214403.5 154564 145655 146905.5 221828 164328.5 148749.5 152567.5 280378.5 187758 154216.5 134317.5 227236 145466.5 173657 158801 176066 225296 195318.5 213455.5 198632.5 227454 199247 229444 222840.5 208178 231464 169400.5 PC(15:0/20:5(5Z,8Z,11Z,14Z,17Z)) 211975.5 200336.5 233600.5 184003 217449 218270 306215.5 214412 195998 218597 215112.5 174327 173769 193691.5 146871.5 193172.5 240227.5 185499 184156 160127.5 162205.5 188558 176327.5 217957 161234 186652.5 195972 197822.5 172902.5 220202 167931.5 168163.5 165213 185807.5 163457.5 170439.5 182930.5 201922 171750 186341.5 159055.5 176791 167489.5 158190 225712.5 197755 164108.5 200618.5 179661.5 208151 200910.5 163454.5 185670.5 257839 312579 183368 174350 198711.5 180375.5 194596 167994 215100 233482 200363.5 198080 201372 215317 197690.5 209810.5 220971.5 216493.5 206140 176698 Pitheduloside A 27742.5 25918.5 27162.5 25027.5 27315 27167.5 24197.5 26294 25715 26291.5 24861.5 25490.5 24085.5 23713.5 22663 37317.5 29932 27667 25507.5 24883 27272.5 24563 24223.5 22386.5 25406.5 24729 26982.5 23965 29867 26591.5 25649.5 26316.5 34400 33332.5 34148.5 32373.5 32182.5 32617.5 32350.5 31814 33040 38616 31549.5 27308 32550 26170.5 24430 29905 25874 28664 29477 27756 27603.5 32123 26830 30252 25761.5 24704 25586.5 29547.5 26775 26983 25997.5 23809.5 19657.5 22274 21813.5 23110 20909.5 22210.5 26447 24422.5 23464.5 PC(15:0/20:4(5Z,8Z,11Z,14Z)) 873910 911984.5 863436.5 763721.5 965944.5 808037 728116 832585.5 759073 865682 785270.5 753946.5 682269.5 730018.5 625714 942165.5 875300 748204.5 788495.5 764834.5 765970 700561 685481 829796 726724.5 749478.5 817166.5 671196.5 755360.5 734773.5 731110.5 796231 667183.5 690541 693056.5 697681.5 658413 772121.5 773478.5 755633 726938.5 771905.5 752250 721144.5 994100.5 773785 794010 947799 858274.5 970049 939789 807799 771889 1116028.5 861065.5 846539 813516 833545 696461.5 797483 700061 753178.5 831678.5 986530.5 961769.5 954363 1066098 906787.5 1029428.5 1036445.5 1131375 969898 796696.5 6-[(2-{4-[(3-{[4-(acetyloxy)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20623 23172.5 23322 21981.5 23555.5 23355 21837 22102 21809.5 24183 21595 21606.5 22371.5 22077.5 21043.5 25351 23447 23232 21318 22079 22599 20489 21050 20901 21698 19947.5 22967 20375 22561 21524.5 22177.5 23193.5 21444.5 19349.5 21187 20075.5 21077 20703.5 20343 22527 20898 20873.5 20472.5 23137.5 24094 22887.5 22660.5 22898.5 22734 22790 24220 22935.5 22388 23435.5 22713.5 21605.5 20302.5 23087 22181.5 22499.5 21946 22344 23503 19455.5 19784.5 19509 19910 19659 20322 19811 20917 20240 18981.5 PE-NMe(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 16345.5 16321.5 17211 16355.5 16527 16951.5 15178 15691 15637.5 16882.5 17528.5 15957 15539.5 15744.5 15184 17646.5 16638 17307 15845 17295 15846 15011 15529 14988 15576 15253 17788.5 16446 17928 15816.5 14719 17371.5 16328 17375 15654 15621 17270.5 16271.5 15049.5 15817.5 15194 16129.5 17786.5 16098.5 17701.5 14583 15798.5 15541.5 17069 16166 16323.5 15371.5 17304 16209.5 16419.5 16471 15279 14550.5 14699 15174 15085.5 16197.5 15514 14662 14041.5 14937.5 14723 14517 14912 14751 15581 14747.5 13229.5 PC(15:0/20:2(11Z,14Z)) 614450 547176.5 638553 553356.5 582651.5 522075.5 532903.5 529566.5 553922.5 602563.5 703306.5 659481 533471 503104.5 514386.5 609971.5 589265 551190.5 585044.5 494809 474748 508952 503928 424807.5 543953 463839.5 525530 509047.5 596613 457023.5 450450.5 519680 537557.5 458674 508943.5 491718 555270.5 535776 511254.5 553348 578568 583712.5 545285 571566 717039 479249 514696.5 574252 613227.5 688407.5 595543 590001.5 592891 589507 597534.5 589219 532995.5 465124.5 531124 562527 481803.5 520355 514419.5 1108405.5 1007712.5 1255467.5 1183578 969973 1063666.5 1150212 1235692 1038156.5 800779.5 [2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid 20089 18140.5 19650 19406 21919 19200.5 17676.5 18190 19322 17816 18418 18433 20108.5 19464 17829 20836.5 18617.5 18800.5 18478 17562.5 19264 18985 17189.5 16580 19878 19167.5 19620 19347 20491 18173 19548.5 17286 19586 17656.5 18243 18885.5 19244.5 20723.5 18850.5 18788 19789 18178.5 16637.5 18225 19314 17977.5 18128 20974.5 18771.5 18527.5 19784.5 19491.5 18143 17510 19707.5 19196.5 19678.5 17484 19363 18601 17955.5 20072.5 19581 21119 21543 22488 21500 20787.5 21634.5 21392.5 21600.5 20104 21604.5 PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z)) 84409.5 84443 77460 76340 105890.5 78379 81292 71318 78571 72957.5 98062 89093.5 69990.5 79104.5 67981 97081 75559 71362.5 89234.5 73156.5 79141 91301.5 88006.5 72100.5 78066.5 75879.5 110825.5 70841 78716.5 74943.5 66614 78138 83074.5 67499.5 73231 79680 98849 76971.5 83346 87600.5 107237.5 86238.5 75898.5 72590 92241 68215 81907.5 76986 76002.5 92253.5 79323 89335 78568 81942.5 97562.5 79890 70583 78365.5 95960.5 89860 75557 82673.5 76273.5 127134 108500 127147.5 156246 120439 114155.5 147343.5 149443 119211 91442.5 PC(14:0/20:4(5Z,8Z,11Z,14Z)) 84409.5 84443 77460 76340 105890.5 78379 81292 71318 78571 72957.5 98062 89093.5 69990.5 79104.5 67981 97081 75559 71362.5 89234.5 73156.5 79141 91301.5 88006.5 72100.5 78066.5 75879.5 110825.5 70841 78716.5 74943.5 66614 78138 83074.5 67499.5 73231 79680 98849 76971.5 83346 87600.5 107237.5 86238.5 75898.5 72590 92241 68215 81907.5 76986 76002.5 92253.5 79323 89335 78568 81942.5 97562.5 79890 70583 78365.5 95960.5 89860 75557 82673.5 76273.5 127134 108500 127147.5 156246 120439 114155.5 147343.5 149443 119211 91442.5 {2-hydroxy-5-[7,15,23-trihydroxy-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1¬≤,‚ŵ.1¬π‚Å∞,¬π¬≥.0¬≤¬π,¬≤‚ŵ.0‚Åπ,¬≤‚Å∑.0¬π‚Å∑,¬≤‚Å∂]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-3-yl]phenyl}oxidanesulfonic acid 15758 16344 16412.5 16619 17869.5 17271.5 16061 18223.5 17114 17396.5 17044 17024.5 17238.5 16959 16228.5 19386 17751.5 17937 18389.5 16545 16411.5 18218.5 16551 16544.5 16439.5 16145 16960 16375 16951 16763 17177.5 17261.5 16053.5 15222 16709.5 15140 17952 17169 17086.5 17730 16204 16081.5 16718.5 16797 17123 18131.5 18413 16133.5 18139 18276.5 17209 17211 16832 19037.5 16146 16622 16374.5 17164.5 18400 18623 17493 17826 16607.5 17173.5 16394.5 16748 16550.5 15601.5 16972 16194.5 17352.5 15888.5 15807 PGP(a-13:0/a-17:0) 21070.5 22471.5 20621 20351 19533 19786.5 20530 20977.5 19991 22286.5 21215.5 22352 21924.5 21165.5 22486 22135 22067.5 21696 20309.5 21488.5 20298 22703.5 21695 21581 18371 22687 23311 21390.5 22622.5 22430 22179 22604.5 23465.5 22859 22449.5 20980.5 22959.5 24649.5 20178.5 20019.5 21610 22053.5 22100 20853.5 22984.5 19789 22082 20317 21633 22063.5 23454 20534.5 21695.5 21979 21640.5 19482.5 19844.5 20666 20442.5 19412 22621 21045.5 19123.5 23663 21600.5 20895.5 23975.5 22237 22078 20124 23679 21235 22476 PG(18:0/18:2(9Z,12Z)) 73058 65868 68429.5 62756 86212 63572 64856.5 58617 61121.5 63729.5 76141.5 69597 56975.5 63559.5 56339.5 75385.5 65573 57517 71702 59396.5 61254 66786.5 65484.5 58215 60838 60299 78562.5 57176.5 65774 59084 53547.5 59985.5 63034 54258.5 57976.5 63190 69732.5 62026 63824 67288.5 76156 66570.5 63622.5 62190 78683.5 54989 64472 63181 65560 75663 66488 68917.5 63672.5 70692.5 71678 63424 59680 65392 72357 69098.5 59611.5 63850.5 63795 116173.5 104771 118138.5 131583.5 142022.5 118182 112766 112780.5 111334 97550.5 PG(18:0/18:1(11Z)) 93739 89103.5 100047.5 88544.5 108126 91481.5 91447 82912 88313.5 87114 101196 96006 88351.5 90219 78501.5 104835.5 93027 90971.5 95296 85555.5 84887.5 90456.5 90790.5 81346.5 89215 85603.5 101188 89664.5 89040.5 82467.5 75981 87121.5 89587 80789 82322.5 93808.5 90465 86838 88781 91314.5 101589.5 90752 84372.5 81686.5 111708.5 79108.5 89430.5 90054.5 92470 98921 88804.5 87509.5 89063.5 93389 102540.5 91644.5 86374.5 86725.5 88118.5 94565 80773 87444 90798.5 179591.5 161495.5 198241.5 248890 171009.5 164960.5 206077.5 224854.5 171284 123285.5 TG(16:0/14:0/16:1(9Z)) 17009.5 16347 16087 17212 17590 18041 17545 16961.5 18231 17669.5 17015 17914.5 18081.5 17301.5 15645.5 18245 17635.5 17623.5 17937 17828.5 17764 18215 17215.5 15612.5 17101 16153 18495.5 17691 18791.5 16366 16648.5 17347.5 16858.5 17234 16654 18041 16090 17133 17241.5 18372 16497 16114 16360.5 18673 17269.5 16718.5 16016.5 17249 17648 17241.5 18114.5 17277 17102 17274 17000 16621.5 15097.5 17219.5 16939 18202 17601 17083.5 16872.5 15861.5 16850 15776.5 17446.5 16642 15858 15683.5 16810 15543 16105.5 PG(18:0/18:0) 763147.5 699884.5 773942 722522.5 713913.5 619601.5 725273 584870.5 713260.5 650896.5 769202 746954.5 702599.5 669385.5 577482.5 861877 694574.5 653485 739697 718985 637693.5 624669.5 648706.5 514252.5 685895.5 661090.5 703701 652161.5 758814.5 655842.5 622518 706468.5 705941.5 671892 680104.5 680734 653124 742769.5 625383 679847.5 671136.5 678099 606830 632020.5 906804.5 625506 701159 756799.5 810237 773828.5 776627.5 674024 722865 732856 738178.5 777258 656282.5 565104.5 603265 717502.5 678849.5 724281 716060.5 992066 984825.5 970250 1088499 843133.5 939480 1060654.5 1037081 939451 810232.5 C.I. Food Black 1 12075.5 11206.5 12277 11995.5 12015.5 10924.5 11237 10880.5 10687.5 11401.5 12004.5 11284 11991.5 12059 11407 12876.5 11286 11751.5 11947 12127.5 11459.5 11827 11808.5 10605.5 11895.5 11210.5 12863 12714.5 12656 11537 11095 12463.5 11563 11248 11624.5 11503.5 11459 11383 11074 11430.5 11146 10953 11569 11634.5 13312 12280 12444 11800.5 12859 12160.5 12003.5 11409 12172.5 11781.5 12195.5 12340.5 11443.5 11424.5 11235 11981 11147 12267.5 12051 14585.5 13930 14556 14768.5 13129.5 13683.5 14945.5 15172 13859.5 13299 PE(22:4(7Z,10Z,13Z,16Z)/P-18:0) 708547 685743.5 797594.5 629350 718688 693385 694160.5 726678.5 676747 671884 702311.5 741639 705486 618269.5 670358 720884 730266.5 679612.5 734993.5 639774 660166.5 593441.5 576713.5 591011 622064.5 622276 573410.5 699703 612342 595088 583110 643089.5 619089.5 586638 599276 611799 620228 622523 582868 615400.5 613069 607805 750909 741513 764342 640749.5 682871 664717 744053.5 695821 764201 584627.5 712101 876317.5 729622 771544.5 701637 641856.5 683798 615890 662637.5 612453 688622 733659.5 686598.5 774506.5 853424 683800.5 698896.5 820400 807466 743128.5 643529.5 TG(15:0/14:1(9Z)/18:4(6Z,9Z,12Z,15Z)) 14983.5 15149 15473.5 15505 16041.5 16994.5 15329.5 15407 15347 15203.5 15613.5 15597 15343.5 15300.5 15316.5 17263 15825 15749.5 15437.5 15114 15711 14926.5 14942.5 14353.5 15532.5 15711.5 16145 15375 16435 14615 14615.5 15848 15151.5 14494.5 14940 14561 16056 15889.5 15619.5 15943.5 14924.5 15116 16682.5 15681.5 15689 14406 15126.5 15394.5 15622.5 14941 16033.5 15625 15693.5 17155 16037 15434 14662 14747.5 15629 15577.5 15105.5 15570 15017.5 14677.5 15019 16220 18750 15635 14077.5 15224.5 17171.5 14660 15414 PS(16:0/20:4(5Z,8Z,11Z,14Z)) 26983 25821.5 27246 26359 26994.5 25875.5 23631 23940.5 25484.5 24261 26412 25911.5 25263.5 23693.5 22446 25828.5 24291 25186.5 23729.5 25531 24576.5 23992 23533.5 21677 23154 22897.5 27479 24169 26410 24294 24361 26018 24668.5 25860.5 24285 23641 23744.5 26284 23764 25984 23416 23910.5 23906 23685 29286 22939.5 23645.5 27141 25921 25722 28059.5 24412 25278 23785.5 25983 25369.5 25576.5 22661.5 23753 23194.5 22681 24368.5 24543 23291.5 23958.5 23028.5 23317 23262 22810.5 25244 24051.5 22247 23693.5 SM(d18:1/22:1(13Z)) 20943 21944 22099.5 20368 23321 24508 21526.5 21067.5 22312.5 21986.5 24021 23420.5 23326.5 21790.5 20447.5 26472.5 22828.5 21154.5 24375.5 21865.5 22959.5 21460 21839 19854 21334.5 22488.5 23362 20960 23809.5 22201.5 21048 23190.5 21533.5 19822 21043 20121.5 23539.5 21643 21038.5 21078 22292.5 22376 22657 21382.5 22225 20421.5 22247 21503.5 24062 23075.5 23737.5 22646 21151 28691 22275 21373.5 20126.5 22195.5 21311.5 22010 21117 22403 22025 19303 19624.5 20140 22059 20903.5 19009.5 20185.5 21407.5 19036.5 19259.5 Majonoside R2 18792 17752.5 18606 19539 19560 17923.5 17025 17970.5 16783 18877.5 18660.5 17752.5 16413 17600.5 16355 19641.5 18702.5 17866 16805.5 19306.5 16945.5 17377 18270.5 18009 16418 17722 19911.5 18427 20382 17847.5 18682.5 20152 22868.5 19543.5 20931.5 19019 18196.5 21419.5 18841 19092.5 18179.5 19529 20428.5 18830 20438.5 17417.5 17725 18643 20564.5 18765 19407 19438.5 19779.5 17900 18697 17524.5 17954 16111.5 16877.5 18679.5 18355.5 17599.5 18430 14119 15331.5 14470 15132.5 13770 14862 13966 14980.5 14461.5 14608.5 FADH2 (red) 18086.5 18353.5 20005.5 19597 19246.5 20153 18582 19892.5 19315 17748.5 19573.5 19336.5 18844 19346.5 18014 20991 19800 19342 20314.5 18946.5 19100 18250.5 18030 17408 20160.5 18530 20353.5 19559.5 19686 17033.5 20833 19050 18254 18674 18568 18210.5 19556 18584 18577.5 20531 19863 18674 17206 18821 20735.5 18696 18335 20836 18913 19104.5 19589.5 18887 18926.5 19055.5 18629.5 19528 18322 18079 19434.5 18796 18574 20062 19768 18747 20510 17717.5 19549.5 18050.5 18481 18021 18208 17807.5 19489 ({6-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-7-hydroxy-5-oxo-5H-chromen-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]oxidanium 18086.5 18353.5 20005.5 19597 19246.5 20153 18582 19892.5 19315 17748.5 19573.5 19336.5 18844 19346.5 18014 20991 19800 19342 20314.5 18946.5 19100 18250.5 18030 17408 20160.5 18530 20353.5 19559.5 19686 17033.5 20833 19050 18254 18674 18568 18210.5 19556 18584 18577.5 20531 19863 18674 17206 18821 20735.5 18696 18335 20836 18913 19104.5 19589.5 18887 18926.5 19055.5 18629.5 19528 18322 18079 19434.5 18796 18574 20062 19768 18747 20510 17717.5 19549.5 18050.5 18481 18021 18208 17807.5 19489 PS(18:0/18:2(9Z,12Z)) 28310.5 27835.5 28355.5 28687.5 28652 29748 27570 26934 27465 28703 29007.5 29434.5 28761.5 27058 26317 29217 28094 28326.5 28466 26586.5 27259.5 25853 26839 26187 26623 27490.5 27863 28662.5 27657.5 26192 25890.5 27030.5 27026 26257 26127 25966.5 26435 28489 25283.5 27525 26268 26575.5 29458 27818 30291.5 24651.5 26529.5 27604.5 27699 28503.5 27383.5 26340 26569 28363 28719.5 26991.5 26185 26062 26226 26761.5 25362.5 27832.5 27162 28732 36559.5 31183.5 31367.5 32812.5 29497 32556.5 31814.5 28328.5 30679 Diguanosine triphosphate 13008 14455 13920 14781.5 14545 14002.5 14039 15841 13470 14371 14621 15887.5 13613 14163.5 13510 16571 16549.5 15672 13516 15064.5 14354.5 14048 13946.5 13314 13612 12492.5 14719 14024 14036 13153.5 15652 14655 13879 13137.5 14012.5 13518.5 14396 13486.5 13060.5 12694.5 12798.5 12426.5 14779.5 15335.5 14604.5 13759.5 16253 14779.5 15385 13570 14727 14402.5 16021 13480.5 13730 13168 13125.5 13631.5 14346 14171 14003.5 13966.5 13835.5 12199.5 12440.5 11914 12162.5 13023.5 12815.5 11847.5 12519 12310 12725 PE(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 56021 63623 55789 50315.5 65122.5 61476 61239 61918 51826 59225.5 60795.5 53929.5 47023.5 57967 43398 56478.5 67754.5 49719 59228.5 47802 49451 53702.5 48902 57675 46850 50768.5 60140 55015 50096 50837 47467.5 47981.5 49010 50584 49634 51275 50863.5 57106.5 49889.5 50142.5 48619 50115 51034.5 47629 58488.5 53302.5 50156 50254 48305 59761.5 54980 49088 48043.5 66306.5 62676 51410.5 45753 62012 47615.5 53938.5 47819.5 54846 55934.5 72484 77653.5 74858 81286 76845.5 80734.5 84710.5 83387.5 79513 64589 1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerol 17851.5 16236.5 15964.5 16620.5 16420.5 17684 16289 15890 15914 15942.5 16331 16284.5 14783 17032 14462 16336.5 16581 16602.5 15815 17065.5 14701.5 14502.5 15977 16233.5 16276.5 15516.5 17158.5 15410.5 16690 15506 15011 16816 15600.5 18237.5 15543 15527.5 16366 16737.5 15618 16847 14641.5 15817 16158.5 15970 17759.5 14354 15961 17391.5 16915 16787.5 17055.5 15311.5 15722 14984.5 16464.5 15457 16170 14805 15205 15907.5 14835 15905.5 15870 13209.5 13304 12423 13135.5 13208 12558.5 12737 13095 13299 13144.5 PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 339580.5 382000 323344 317886.5 416131 360919.5 402428.5 306019.5 319782 363847.5 340621 352718 279731.5 368735 266331 414000.5 352141.5 300250.5 412626 330977 333383.5 328971.5 385319.5 318120.5 294592 329212.5 364995.5 281592.5 290546 351200.5 264624.5 309439 307198.5 308197 306889.5 304976 326918.5 304978 300290.5 297978 309255 316107 291356.5 280542.5 371089.5 366170 340710.5 316802 315864.5 417342 310698.5 329589 307824.5 394086 388402.5 366622.5 298446 386534.5 341826.5 342836.5 374617.5 357007 370343.5 525456.5 546134.5 489181 573315 533490.5 568221 544943 586500.5 592673 430729 PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 83552 80003 94367 82349 85292 78782.5 77742 59981.5 78622.5 88488.5 91469.5 81756.5 77068 73589.5 58869.5 98153.5 78169 79946 85073 90836.5 73636.5 76201 83254.5 66442.5 72854.5 78031.5 94168.5 74897 88513 77733 81262.5 91919.5 77350 86630.5 78727.5 73413.5 78261.5 80507.5 69555.5 77018.5 70981 75120 72544 70928 89091.5 70923 72019 81594.5 83667 80323.5 88026 70335 83557 77493 86205.5 84403 72043 61022 62709.5 78905.5 71496.5 78346 78604.5 77015.5 76653 72728 81408.5 70635 75903 76873 80949.5 71980 68958 PG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 74623 62902.5 77623 67358.5 71671.5 64171 65055 56158.5 62088 61545 71844 66117 63983.5 65561 51976 71163.5 61558.5 64603.5 66304.5 72762.5 59396 60893 63161.5 55006 65344 62196.5 77755.5 64515 75725.5 66732 66855.5 68005 67319.5 77603 65486 67366 67506.5 70352.5 62032 69180 64671 65894 56876 58173 77808 55992 59440.5 67307.5 69557.5 67826 71044 60175.5 70841 58122.5 73080.5 70158.5 62765.5 54601.5 58246.5 68150.5 55972.5 65107.5 68409.5 77568 74264.5 74104 81460.5 71615.5 76410.5 78281.5 80720.5 75485.5 71558.5 (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 28844 26823.5 28819 27486.5 28891 27013.5 26586.5 25568 28100.5 27206.5 27859 27925.5 26799.5 26208.5 24322 28951 27893.5 27266 28446.5 26609 27207.5 26196 25334 24144 27177.5 25141.5 26783 27852.5 28291 25722 26391 26165 26451 25046.5 26150.5 25617 25954 27207.5 25360 26201.5 26249 26009.5 24638.5 25810 29807 25523.5 25533 27877 28103 27626 29204.5 26552 28677.5 26627.5 28520.5 28835.5 26848.5 25007.5 25721 26631 26829.5 26176.5 27061 32185 32533 31466.5 34819 31509.5 31621 33247 32893.5 31323 30810 {4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid 28844 26823.5 28819 27486.5 28891 27013.5 26586.5 25568 28100.5 27206.5 27859 27925.5 26799.5 26208.5 24322 28951 27893.5 27266 28446.5 26609 27207.5 26196 25334 24144 27177.5 25141.5 26783 27852.5 28291 25722 26391 26165 26451 25046.5 26150.5 25617 25954 27207.5 25360 26201.5 26249 26009.5 24638.5 25810 29807 25523.5 25533 27877 28103 27626 29204.5 26552 28677.5 26627.5 28520.5 28835.5 26848.5 25007.5 25721 26631 26829.5 26176.5 27061 32185 32533 31466.5 34819 31509.5 31621 33247 32893.5 31323 30810 PA(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 86220 85010 91674 89239.5 91187 93265 81869.5 78466 85904 90678 92252.5 88159 87439 77492.5 72794 104065.5 85288.5 80764.5 93174 93351 87439.5 84990 83751.5 72366.5 78433 80938.5 102092 94664 87741 79639 81074 90803 76282 82342.5 77290 71659.5 84377.5 78840.5 75509 81122.5 73688 77353.5 88428.5 87788 88830 76156 80596.5 85763 89532.5 89336 91301 80978 90788 84001 91287.5 84667.5 81392.5 71198.5 76160.5 82757.5 80305 83981 86666.5 63260 63082.5 61243.5 65887.5 62227.5 63867 63476 65767 62968.5 61465 PS(15:0/22:4(7Z,10Z,13Z,16Z)) 80473 78350 78578.5 77814 74360 74580.5 67311.5 65509.5 76379.5 72111.5 86603.5 82407.5 68201 66354 63601.5 84600.5 77187 74712.5 79284 74445.5 74108.5 74511 74095 59786.5 66281 71998 79018 78526 74786.5 69217.5 78090 73026 75288.5 71716.5 67334 75929.5 73614.5 80798.5 65845 70354.5 73631.5 66047.5 69786.5 68998.5 77878 61669.5 72182 76905 74034.5 80763 75167.5 71873 74342 72921.5 76657 72331 66049 65001.5 63040.5 67090 69438 68852.5 69862 84119 79950 64241.5 68467 64728.5 84086 85316.5 68394 78013.5 62648.5 Apigenin 4''-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 23093 21988.5 23780 22526.5 23407 22067 22315.5 21724 23352.5 21399.5 22881.5 22996 22803 21468 20721.5 25656.5 22090.5 21999.5 23033.5 22043.5 22006.5 21396.5 21868.5 19922 22142 21582.5 22459.5 22138 23201 21123 22183 21980.5 22380 21241.5 21587 21113.5 21615.5 22109.5 21364 22549 21465 21416 20961.5 21845 24602.5 21554 21845 22907 23800.5 22471.5 23524 21503 22825 23348.5 23660 22971.5 22208 20477.5 21002.5 22017 22088.5 22703.5 22523 23792 24137.5 23478.5 24995.5 23313.5 23484 23742.5 24196 23667.5 23996.5 2-Decaprenyl-6-methoxyphenol 18232.5 19209.5 19735.5 18395 20708.5 21208.5 18564.5 19087.5 19424 19143 19795.5 18810.5 18546 18545 17107 21662 19902.5 19292.5 19937.5 18841 18824.5 17860 18151.5 17612.5 19210 17833.5 20140.5 18602.5 20726.5 18250.5 18480 18219 17539.5 17027.5 17899 17646.5 18884 18208.5 18471.5 18966.5 18252.5 19025 18936.5 19533 19632.5 18418 18576 19175 20702.5 18881.5 21259 19566 19266.5 20833.5 19294.5 19274.5 18763.5 18740.5 19175 19271.5 18162.5 19148.5 19482.5 16164.5 17062 16132.5 18745.5 17141 16449.5 16793 18103 16593 16165 TG(16:0/16:0/16:1(9Z)) 16740.5 17754 16120 16005 17197.5 18271.5 15745.5 17330.5 17191.5 18465.5 16364 16499 16333 16364.5 15267.5 18312.5 16573.5 17745.5 17370 17311.5 16084.5 15681 15872 14745.5 16352.5 15295.5 17389.5 16286 17263.5 16681.5 17786.5 16835 15472 15243.5 15527.5 15454 15741 15362 15499 16138.5 15310.5 15924.5 15121.5 17715.5 17035 16981 16401.5 16412 17308 16660 19182 17384 16500.5 17492.5 15858.5 16762 16072.5 17337 16359 16677.5 16651 16614.5 16418 14244 14955 14371.5 14925 14787 14400 14507 15125.5 14320 14691.5 PS(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 18855.5 19913.5 18444.5 18501.5 19829.5 19702.5 18591 18465.5 18061.5 18599.5 19008.5 19068.5 17580.5 18881 17179.5 20198 19008 17850.5 18969 18517 18255.5 18653.5 18479 17348.5 17373 17291.5 20823 17853.5 19193 18095 17870.5 19047 18426.5 18914.5 18311 18184 19750.5 18711.5 17330.5 17989.5 18557.5 18173 19884 19570 19436.5 18041.5 19287.5 18992.5 18200 18776 19667.5 18715 18180.5 20474 19781.5 18579.5 17364 18311.5 18111.5 18724 18237 18778.5 18490 17282.5 17257.5 16927 17949.5 17244.5 17223.5 17071 17798 17232 16778.5 PS(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 28201.5 27480 28619.5 27309.5 30330 29506.5 26801.5 26333.5 27809 26891.5 29291 27615.5 27249 27858 25458.5 28835 27489.5 27419.5 26411 26328.5 26428 26187.5 27305 25569.5 26482.5 26302 30949.5 27648.5 28162.5 26411 26196 27905.5 26641 26825 25386.5 27023 28398.5 27818 27230.5 27699.5 28112.5 28030.5 28298.5 26931 31477.5 25308.5 26377 28491.5 28702 28514 28952 27300.5 27930.5 27211.5 29310 27341 26761.5 26184 27909 27448 25455 26857 27265 27096 26828 26504 27532 27071.5 26441.5 29568 28026 25266 25727.5 Acetyl-CoA 20218.5 20250.5 21899 21142 22810.5 21187.5 19053 18545.5 20317 19249.5 20847.5 20926 20368.5 19739 18555.5 20972.5 21339.5 21932 21014 20761.5 21639 20035 20047 18804.5 21014 20872 22649.5 20977.5 20853 19888 22193.5 19826 20772 21011 19624.5 19728.5 19609 20664.5 20899 20905 20089.5 20247.5 17119 19058.5 20954 19483.5 18756.5 22554 20385 19822.5 20872.5 19613 21166 18992 20897.5 20547.5 21226 18788 20900.5 19626.5 20787 20579 19897 21441 22278 19985 21676 20378.5 21501 20650 21244 20892.5 22127 TG(14:0/15:0/20:5(5Z,8Z,11Z,14Z,17Z)) 16929 18179 17708 16899.5 18585.5 18145 18096.5 18070 17712.5 17886 17837.5 17253 17444 16752.5 17217.5 20232 18800.5 18100 18832.5 16497.5 17622.5 16587 17014 15915 17160.5 17315.5 19114.5 17499 18161.5 17121 17598.5 17487.5 17309.5 15672.5 17163 16684.5 17599 17687.5 16815.5 17585 17322 16631.5 17231 17788.5 18017 17316 16754 16790.5 17454 17760 17808 17272 17022 19372.5 17661 17013.5 15686.5 17494.5 17535.5 16932 16734 17485.5 18104 17072.5 20145.5 19336.5 24390 20139.5 17056 18910 21034 18096 17389 Telithromycin 17933.5 18457.5 18204 18612.5 18842 19243.5 17206 17115 18737.5 18681 19559 19622.5 17807 19402 16405 19843.5 19007 18854 17438 19508 18730 18135.5 17726.5 17246.5 16742.5 18553.5 20967 19493 20062 18145 19042 20633 21550.5 20990 20699 19131.5 19355 19447.5 17633.5 19626.5 17882.5 19824.5 19718 19825 20188 17035.5 18097 19664.5 17327 18819 19174.5 18116.5 18540.5 18160.5 19646 17795 16433.5 16669 17370.5 17498.5 17675 17757 18061.5 14714.5 14802 14485.5 14357 15708.5 14863 15785.5 15115.5 14419 16144 6-[2,3-dihydroxy-5-({[5-hydroxy-2-(hydroxymethyl)-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 18619.5 17829.5 18865.5 17651 19145.5 20148.5 19068.5 18156.5 19250 17616 18527.5 19022.5 17982.5 18652 17059 20083.5 18906 17799 20032 18529.5 21091.5 18771 17844 17159 18627 18374.5 19266 19334 20451 18728 19204 18826 19070 17516.5 18234.5 17405.5 17382 17560 17633 18664 18072.5 18327.5 18124 17488.5 19137.5 16068.5 16594 19195 19500 18646 18551 18838 18443.5 17740.5 19889 17735 16975 17443.5 19576.5 18222.5 17783.5 18970.5 19501 16943 17966 16519 18666 17316 16392.5 18325.5 17003.5 17640 18543 PA(20:0/24:1(15Z)) 15527 16334.5 16058 14767.5 17240 17070 16192.5 16427 16767.5 17071 16869 16687.5 16508.5 15798.5 15694.5 18066 17633.5 16616.5 16975 15630 16494 15296 15330 14896.5 16769 15752.5 16373 16439.5 17451.5 15686.5 15446.5 16407.5 16061 15734 15629 15235.5 16645.5 16885 14979 16014.5 15858.5 15460.5 17370.5 17054.5 17237 15001 15479 16209.5 16411.5 15799 16997 16553 15754 17847 15950 16470.5 15322 15845.5 16004 16195 15842 16309 15717 14068 14393.5 13970.5 14275.5 14340.5 14075.5 13985.5 14488 13687 14367.5 2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 17255.5 19173.5 18756 18207.5 18666.5 19084.5 18668.5 18346 19099.5 20276 16880 16807.5 18216.5 16874 16251 20080 18415 19928 17872 18280.5 18281.5 16413 17367 16630.5 17179.5 16930 18882 17212 17934.5 19032.5 19161 18348 17137.5 16387.5 16274 15724 16863.5 15321.5 16257 17676.5 17028 17156 15176 18716.5 18005.5 17764.5 17731 17423 18017.5 16870 19191 17381 17796 18648 19606.5 17236.5 17292.5 18780.5 17745 17471 19482 17635 18281 14414 14397 13923.5 14231.5 14900.5 14715 14249.5 13961 14426 15177 8-[3,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-6-[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 19601 19949 19340.5 18134 20182 19297.5 20756 19505 20602.5 20100.5 19102 18219.5 20475.5 20071 18186 19873.5 17681 21240 20405.5 20446.5 19673.5 18824.5 19205.5 17753 18869.5 18403.5 21339.5 20404 18913 19914.5 19829.5 19401 18693 17945 17714.5 17467.5 18881.5 17227 17716.5 19093 18148.5 18522.5 17354.5 19070.5 19042 19445.5 18913.5 19341 19525.5 18427 20726 19197.5 18948.5 20593 22981 18173 17310.5 20410 19127.5 18615.5 20206.5 19580 18680.5 15286 16866.5 15493.5 15342 16809 15009 15640.5 15572.5 15178 16695.5 PGP(a-13:0/i-20:0) 26618 26048.5 27976.5 26764 30412.5 30749 30984.5 24699 27875 26032.5 25681 25654 23750 26766.5 24488 29339 28512 24735 25366.5 26397.5 24774.5 27919.5 25503.5 23965 25444 26240.5 27958 24797.5 28214.5 27087 25477 27586 26691.5 26877.5 26254.5 25104.5 27368 25794 24878 25901.5 25398.5 25444.5 25709 25526.5 25533 24617 24461.5 27466.5 25334.5 27016.5 27347.5 23744.5 26602 25539 33696.5 25824 24379.5 22804 24753 24723 26240.5 27807 27210.5 21074 22500.5 20583.5 20791.5 20715.5 20657 21377 22192 20476 21750 PG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 38776 38893 42983.5 37741 45227.5 42574.5 51889 35852.5 37010 39159 39380 36795.5 35478.5 37440 32165 43431.5 38353.5 37144.5 36999 38995.5 37000.5 38400.5 39534 41170 36704.5 37930 47593.5 36829.5 40782.5 46015 39270.5 40425.5 36243 39457.5 37231.5 37382.5 42220 37426.5 39468 39990 36668.5 38007 36353.5 34095 42528 37564 35754 40771.5 39124.5 38291 42020 36283.5 41314 40621 63937.5 42521.5 38391 37569 38228 39644.5 38593 41690 42025.5 43208.5 44557 41713 45899 42121.5 44620.5 42915.5 47128.5 42509 40205.5 PG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 38776 38893 42983.5 37741 45227.5 42574.5 51889 35852.5 37010 39159 39380 36795.5 35478.5 37440 32165 43431.5 38353.5 37144.5 36999 38995.5 37000.5 38400.5 39534 41170 36704.5 37930 47593.5 36829.5 40782.5 46015 39270.5 40425.5 36243 39457.5 37231.5 37382.5 42220 37426.5 39468 39990 36668.5 38007 36353.5 34095 42528 37564 35754 40771.5 39124.5 38291 42020 36283.5 41314 40621 63937.5 42521.5 38391 37569 38228 39644.5 38593 41690 42025.5 43208.5 44557 41713 45899 42121.5 44620.5 42915.5 47128.5 42509 40205.5 RPR112698 24462 24161 26091.5 23149 28629.5 23873.5 22418.5 23473 24233.5 22799 24687 23973.5 23734.5 22663 20239 25835.5 24463 23921 24557.5 24314 23505 23691.5 23781 24652.5 24765 23949 25300 26656.5 25369 22754.5 25902 23584.5 22915 21527.5 23661 22014.5 23639 24510 24173.5 24165.5 22435 22966 20835.5 22087 25408.5 22309 22225.5 26042.5 24397 23653.5 25784.5 22419.5 23515.5 24815 26375 25029.5 22880.5 22737 22577 23271.5 22887.5 22887 23947.5 32065 34782.5 29204 31923.5 31079.5 33566.5 30035.5 32935 33829 31488 Loquatifolin A 31433 32594 34074.5 33124.5 33351 30931 29536.5 30326.5 38759.5 31269.5 33316.5 33478.5 30828.5 29830 27240 34235 31358.5 29707.5 31541 28899 30605.5 29333 29590 28791.5 30774.5 29115 33520 30833 33500.5 31300 29903.5 31137.5 31139 29104 31495.5 29045.5 31287 31268.5 31296 30726.5 30385 32801 29689 29614 36015 38800.5 33645.5 32504 34190.5 33088.5 35111.5 31049.5 31881 32526.5 33186.5 32539.5 29808 29322 28719.5 31087 29414 29764 30228 34224 33579.5 34679 37192.5 33337.5 35086.5 34427 36451.5 33000 31451.5 Vincristine 29800.5 31962.5 34820 30672 34821.5 29798 28791 31084.5 30172 30962.5 32729 34028.5 28334 28944.5 27927.5 33037 33053 30858 29825 31078 27271.5 32052.5 29997.5 29335 29101.5 30303.5 32332 29946.5 34154 28588.5 29840 32490 29463 31210.5 30449.5 28016.5 33105.5 30818 29852 32913 31289 33556 30501 30406.5 36579.5 29358.5 31152.5 32234.5 32351 32170.5 34785.5 31509.5 34465.5 31699.5 32641 32097 29614 28170.5 28377.5 31919.5 27210.5 29058.5 29034 35601 35501.5 35337.5 39002.5 34871 35098 34870 37256 33556 30875.5 6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20365 20465 20060.5 20822.5 22181.5 20786 19606 21655 21592 23333.5 20332.5 22863.5 19860.5 19783 18739.5 21597.5 21544 21421 22011.5 20667.5 20484.5 18771.5 19376.5 18100.5 19823 19134.5 21208 19604.5 22284.5 19300 21112 21486 18980.5 18543 19017 18463.5 19207.5 19102.5 18961 19495.5 19705.5 19520 18228 20955.5 21817 21098.5 20513.5 20030 21154.5 21579.5 22151 21053.5 20455 21360 21101.5 20478.5 19366.5 20085.5 20446.5 21021.5 20725.5 20765.5 20157 21681 22328.5 21963 22385 21435.5 21400 22108.5 21997.5 22103 20705.5 Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 15622.5 15193.5 16070 15168 16154.5 15731.5 14988.5 15453.5 16847.5 15794 16277.5 15823.5 16275 15130.5 15247.5 16544.5 15650 16271.5 15598.5 14571.5 16092 15323 14909 19273 16126.5 14052.5 16228 15835 16644 15371 16099.5 15865 15003 14544 15923 14412.5 15642 16076 15292 15811 14821 14672.5 15262 15294 16855 15738 14893.5 16156.5 16394.5 15812.5 15033.5 15918 14817.5 16388 15693 14543 15070 15848.5 15552 16124 16105 15797 15582.5 14272.5 14690.5 14613 15036 14373 15013.5 14837 14366 14128.5 14402.5 Amylopectin 45607.5 44737.5 41464 44424.5 49676 46199.5 46704.5 48470 50323.5 53537.5 43583.5 48579 46850.5 43600 43686.5 47788.5 45600 49018 50442.5 47944.5 43408.5 41257 42408.5 40046 42631.5 41422 47463.5 41123.5 46527 43087 45371.5 48145 41819.5 40763.5 43342.5 40498.5 39633.5 39355.5 38420.5 40891.5 38562.5 40258 39618.5 47751 47796.5 45425.5 46368 45297.5 47464 46828 53988.5 45112 55137.5 43973 44979.5 44094 43191 43915 40657 44303 43285.5 44932.5 45867 40801 42586 42055.5 44298.5 44745.5 41399 40826 41525 40279.5 44771 PGP(16:0/18:0) 21871.5 21917.5 20892.5 22951.5 23888.5 24150.5 21822 21956 22947.5 23408 23444 23522.5 21406.5 22032.5 21736.5 23866 22863.5 21176.5 22055.5 21667 20742 21108 22347 19792 21370.5 21184 24114 20787 23163 20421.5 22074.5 22967 21753.5 23099.5 20443.5 20846 21754.5 21741 21005 20126.5 20857.5 21268 23604.5 22838 24749 20135.5 20587.5 22825.5 21770.5 22213 23235 22244 21703.5 21693.5 23338 21146.5 20295 19824 19642.5 21407.5 20074 22338.5 20662 19599 21053 19977.5 20255 19690 19719 19683 18979.5 20685 19622.5 PA(20:0/a-25:0) 29687 31634 32705 26455.5 31528.5 30918 28182.5 27975 31478.5 32187.5 29851.5 32275 29439 27471.5 29792 41699 29493.5 28310.5 33480 30770 31172 30149 28389 27705.5 28124 28122.5 31088.5 27686.5 29429.5 30300 27087 29550 27351.5 26851.5 27576 26863 32707.5 27898.5 28814 28030.5 28869.5 27946.5 34246 30722.5 29574.5 28156 31256.5 29171.5 31283.5 30902.5 32751 29931.5 28942.5 46803.5 31505 33395 29271.5 27367.5 28814.5 31323.5 29368 28478.5 28315 26668.5 30305 28367 31354 28563 26999.5 28428.5 30885 28109.5 27449.5 (2E)-Butenoyl-CoA 16957.5 17646.5 17579.5 17425.5 18821.5 18016.5 16940 17139 18173 16838.5 16734 16291 17879.5 17144 16269.5 19965 17363.5 17220 17279 17614.5 17446 18748 18080.5 15777.5 18157 16503.5 19408.5 17792.5 18427 17092.5 18169 17176 16447 17073.5 17211 16542 17297.5 17733.5 17271 16693.5 17179.5 17069 18039 17556.5 17807 17694.5 17380 16927 16933.5 17507 18123.5 17634.5 17304 18245 17248.5 18021 17027 16461.5 16045 17310 17160.5 18369 17436 16851.5 17312.5 16159.5 17475.5 17065.5 16675 16184 16467.5 17712.5 17309.5 PS(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 25611.5 26651.5 24406 25882 27023 26768 24037.5 25020.5 24530.5 25530 25187.5 25330.5 23613.5 24929.5 23956.5 25278.5 26638 24818.5 25272.5 24340 24403.5 24291 25325.5 22174.5 23485.5 23729 27365 25723.5 26658.5 23610 24722 25581.5 24571 24269.5 24312.5 22990.5 25420 26360 22863.5 23458 24228.5 23593.5 25448.5 25184 25369.5 23315.5 26619.5 26225.5 24504.5 25260.5 25984 25809.5 24670.5 23946 26908.5 24053 23744 23661.5 24797 23724 23574 23612 23687 29833.5 28157.5 27748.5 26044.5 29742 27882.5 31274 28857 25961.5 28050.5 5-(3,4-dihydroxyphenyl)-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0¬≤,¬π¬π.0¬≥,‚Å∏.0¬π‚ŵ,¬≤‚Å∞]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 17412 19018.5 16585.5 18148.5 18757.5 19387.5 16204.5 17416.5 17543.5 19189.5 17874 18315 19222 16795.5 16371.5 18594.5 18223 19712 19737.5 18309 17448 17590 16392.5 15371 16609.5 16711.5 18382 18246.5 18684.5 16694.5 19596 16212.5 16147 16134 16684 16292 16835 16536.5 16868.5 16603.5 16664 16230.5 15115 17956 17231 17876.5 18201.5 17561 18241 17920 19718.5 17528.5 18049 17691.5 17549 16758.5 17101 17725.5 17761 18308.5 17153 17991.5 18467 15697 15640.5 15613.5 15431 15652.5 15335 15123 15429 15991.5 15101 TG(15:0/18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 20593 20655 20751.5 19298 23209 22605 19656 20534.5 21032.5 22462 20420.5 21375.5 20490 19804.5 18875 23474.5 21646.5 21415 21838.5 19358.5 20914.5 20126.5 20404.5 18432.5 19887 21232.5 21519 25028 21336 19678.5 20310 20351.5 19886 18236.5 19391 18589 20895.5 20071 20200.5 21187.5 19424.5 20324.5 21645.5 20856.5 21734.5 20228 20666.5 20775 20676 21978 21475.5 21170 20761 24639.5 21456.5 20754 19423 20564 20792.5 21276.5 19855.5 20661.5 20119 19928.5 20951.5 20679.5 21971.5 20608.5 19668 20802 22062.5 20063 19239 PI(16:0/18:2(9Z,12Z)) 211109 195382.5 249742 219784 216448 187258.5 211253 183437 192976 202597.5 239336.5 209886.5 226263.5 213117.5 188625 234288.5 196898 216895.5 193751.5 209971 192980 199992 184544.5 164144 177483 186557 192417 179265 191026.5 207417 171173.5 196156 181222.5 193364.5 187090.5 200344.5 181461.5 220325.5 200172 198349 197447 202993 195391.5 192738.5 286748.5 173600 189472 225985.5 233138.5 290674.5 212459.5 216647.5 248077.5 197306 240129 214558 200983.5 168522.5 201822 207136 190498 190347.5 203209.5 648322 648536 724630 705206.5 515666.5 575238 768198 686755.5 616096 530603 3-O-Sulfogalactosylceramide (d18:1/20:0) 98989.5 97774 96732.5 88099 103099.5 108989 93296 88951 100628 101641.5 92912 99287.5 99666 88260 82217 111337 101948 97039 102467.5 89023 97137 89381 86078.5 90108 89031 89355.5 95204 92231.5 98025.5 89539 87871 94956.5 91575.5 82481.5 84784 83787 88490 92676 92883 89530 87793.5 94220.5 94679.5 89419 101848 88198 92672 98854 104743 101352 102377.5 92920 98402.5 112787 99835.5 97539.5 85841.5 96672 88840 98897 92047.5 90865 100114.5 106186 103261.5 107595 118679 100728.5 100514.5 115038 118926 110797.5 92573.5 Hebevinoside VII 18515 18434 18412 18292.5 18823 19100.5 17918 17448 18396.5 19376.5 18271 18639.5 17727.5 18464 16947 20305.5 18628 18485.5 18669.5 18143.5 18305.5 17107.5 17625.5 16766.5 16987.5 16530.5 19120.5 17905 18653 17591 17642.5 18551 18449 18643.5 18738 17685 17675.5 20271 16994.5 17661.5 17786 18230 21421 20376.5 22129.5 18181 19610.5 20868.5 22215 21541 20069 20722.5 21097.5 22523 20157.5 22961.5 19592.5 18399.5 19331 18540.5 17895 17927.5 18117.5 17291.5 16580 17280 16755 16827.5 16495 17399.5 18185 17544 16412 Momorcharaside A 18515 18434 18412 18292.5 18823 19100.5 17918 17448 18396.5 19376.5 18271 18639.5 17727.5 18464 16947 20305.5 18628 18485.5 18669.5 18143.5 18305.5 17107.5 17625.5 16766.5 16987.5 16530.5 19120.5 17905 18653 17591 17642.5 18551 18449 18643.5 18738 17685 17675.5 20271 16994.5 17661.5 17786 18230 21421 20376.5 22129.5 18181 19610.5 20868.5 22215 21541 20069 20722.5 21097.5 22523 20157.5 22961.5 19592.5 18399.5 19331 18540.5 17895 17927.5 18117.5 17291.5 16580 17280 16755 16827.5 16495 17399.5 18185 17544 16412 Butyryl-CoA 19748.5 20424 19837.5 19761 23294 20794 18679.5 19339 21339.5 20416.5 20959 20640 19956.5 20270 17717 20709.5 20199 20594.5 21435 20041.5 21218.5 19301 19763.5 18348.5 21448 20299.5 21295.5 19871.5 20343 19459.5 21120 19199 19731 19315.5 19342 18626.5 19365 19067.5 20233.5 20860.5 19515.5 18798 18334.5 17953.5 19491.5 19855.5 18496.5 20465.5 20400.5 21207 20523 19450.5 20621.5 18832.5 19199.5 19979 19827.5 19272.5 20077 20031 19053 20095 19437 23033 23682 21588 23811.5 22296 22983 22484.5 22499.5 22665 22520.5 PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) 35360 34136.5 33473.5 32438.5 37922.5 36953.5 34322.5 31233.5 33414.5 33699 34142.5 34061 30375.5 34900.5 29069.5 37323 32673.5 33672 35680.5 35436.5 34162.5 33513.5 35284 31623.5 31564 33172 39897.5 31541 34574 37131 31135.5 34596.5 34038.5 38812.5 34652 31703.5 37403.5 34125.5 32007.5 33106.5 32239.5 33482 32980.5 32557.5 34119 32350.5 33512 34793.5 33862 36674.5 34467.5 32569 32915.5 33631 38359.5 35516.5 30217.5 32440.5 33376 33278.5 32647.5 34351.5 33736 40519 40859 37746.5 43429 41115 42520 40342 45597 42261 38362.5 PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 35360 34136.5 33473.5 32438.5 37922.5 36953.5 34322.5 31233.5 33414.5 33699 34142.5 34061 30375.5 34900.5 29069.5 37323 32673.5 33672 35680.5 35436.5 34162.5 33513.5 35284 31623.5 31564 33172 39897.5 31541 34574 37131 31135.5 34596.5 34038.5 38812.5 34652 31703.5 37403.5 34125.5 32007.5 33106.5 32239.5 33482 32980.5 32557.5 34119 32350.5 33512 34793.5 33862 36674.5 34467.5 32569 32915.5 33631 38359.5 35516.5 30217.5 32440.5 33376 33278.5 32647.5 34351.5 33736 40519 40859 37746.5 43429 41115 42520 40342 45597 42261 38362.5 PGP(a-13:0/i-22:0) 60653.5 69792 51089.5 59329.5 61866 75453 78492.5 60105 60403 64409.5 63609.5 68002 55620.5 70507.5 51887 65912 60256.5 59223.5 73376 53574.5 66904.5 64006.5 76176 50926.5 62137.5 66615.5 77851 55771.5 65265 57570.5 55596 65003 59290 63804.5 63247 59289 57913 56834 64347.5 62417 56791 67831 50416.5 56735.5 67128.5 69891.5 62917.5 58183 65323 68827 64982 62055.5 53293.5 57151 61774.5 56488 60850.5 66898 70127.5 71427.5 62274.5 70449.5 70069 91443 95252 82296 107872.5 108109.5 98751.5 90943.5 110586 94742.5 86670.5 TG(14:0/15:0/22:1(13Z)) 16864 18392 16857.5 15972 18515 18305 17512.5 16963.5 17662.5 18503.5 16652 16832 16681.5 16419 16940 19519.5 17770 17422.5 18928 16588 17061 16989 16740.5 16103.5 15982 16329.5 17380 17636 16853.5 16110 16337 17159.5 16334 15340 15605.5 15542 17270 15366.5 16594 16575.5 15992 16062.5 17111 16839.5 17765 18189 17619.5 16642 17229.5 19234 18250 19020 16404 19517 17623 16921 16133.5 18144 17346 17303 16610.5 17201.5 17570 18383.5 19009.5 19161 20015 19536.5 18756 18311.5 20450.5 19223 16964 TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:3(9Z,12Z,15Z)) 37965 40442 37116 34873.5 41734.5 43311 38163.5 41184 41534.5 44955.5 40739.5 41249 38474.5 36285 36286 47732 40441.5 39186 45773.5 37089 41122 40994.5 37823.5 34181.5 38169.5 38617 44807.5 39525 39482 36710 35587.5 37316.5 34184 32873 34579 34307 38509.5 35923 36030.5 38255.5 38222.5 36674.5 39019 40792.5 40235.5 36922 40072 38059 40570.5 42477.5 44094 41263.5 36755 52401 39689.5 38496 38936 38632.5 39508 39494 36187.5 38063 36721.5 49085.5 52823.5 53555.5 69023 51035.5 48807 53472.5 59655.5 53723.5 41067 Glycerol triheptadecanoate 16306.5 17299 16567 15499 17857.5 17439.5 15929.5 17117 17521.5 18741 16073.5 16801.5 16740.5 16859 15212 18891.5 16948.5 16942 17803 16459 16849 16050.5 15997 16049 16673 15322 17254 16494.5 17175 15577 16385.5 16429 14852.5 14955 15979.5 14497 16166 14798 15130 15913 15472.5 15619.5 16550 16500 16556 17384.5 17527.5 16399.5 17309 17863 18087 16848 16818 18278 16768 16552 15773.5 16312 16412.5 16654 16374.5 16511 16788 17738 18334 18367.5 19480 18633.5 17715 17713.5 18791 18264 16463 (3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside] 126641.5 116485.5 126724 126524 121783 113545 114685.5 119196 113934 111643.5 122315.5 126456.5 112930 109909 103087.5 135250.5 118673.5 114623 120581 123209 108477 107374 109928 95138 112613 104996 123608.5 119140.5 125637.5 106583.5 106192 118145.5 108586 120956 109771 104681 111422 119310 102160 107314.5 100831 106269 119619.5 123665.5 143603.5 108415.5 120705.5 120023.5 133163.5 122217 128641 112124.5 133354.5 124834 124039 127663 113049 105364 106525 112226 113187 115479.5 114799 107953.5 106472 100222 106731.5 99603 104790.5 105878 101864 102460 104239.5 TG(15:0/20:4(5Z,8Z,11Z,14Z)/o-18:0) 15969 15585 15198.5 16331.5 17099.5 15962.5 15693 16773 16710.5 16354 15915.5 15585.5 15409.5 16072 14998 17275 16504.5 16204 17053.5 15086 15022.5 15734.5 15735 14626 15494 14599.5 16866 17284.5 16562.5 15273 16064 15985.5 14939.5 14018.5 15090 15139.5 15568 15363.5 15435.5 16382.5 14586 14621 16075.5 16352 16174.5 16531 16666 15125.5 16243 15971.5 16214 16510 15451 17007.5 16992.5 15525.5 15181.5 16465.5 15343 16155 15888 15636 15921 15087.5 15681.5 14500.5 15123 15278 14502.5 14075.5 15213 15176 15305.5 TG(16:0/16:0/18:0) 15969 15585 15198.5 16331.5 17099.5 15962.5 15693 16773 16710.5 16354 15915.5 15585.5 15409.5 16072 14998 17275 16504.5 16204 17053.5 15086 15022.5 15734.5 15735 14626 15494 14599.5 16866 17284.5 16562.5 15273 16064 15985.5 14939.5 14018.5 15090 15139.5 15568 15363.5 15435.5 16382.5 14586 14621 16075.5 16352 16174.5 16531 16666 15125.5 16243 15971.5 16214 16510 15451 17007.5 16992.5 15525.5 15181.5 16465.5 15343 16155 15888 15636 15921 15087.5 15681.5 14500.5 15123 15278 14502.5 14075.5 15213 15176 15305.5 CDP-DG(a-13:0/i-12:0) 24393 24050.5 24133 25310.5 25615.5 25155.5 24238 25426 23931 24963.5 24464.5 25185.5 22779.5 25687.5 22489 25281 22869.5 25491.5 23356.5 24589 21187.5 22159.5 24834 22152.5 22635 23215.5 26347 24982 26837 22669 23395 27020 23385 25264 23139.5 22659 27475 25032.5 21791.5 22274 22635.5 23016.5 27148 24706 25436.5 23724.5 26192 24146.5 24454 24708 24762 22068 26004.5 23297.5 23771.5 24173.5 23899 22201 23944.5 22837.5 22384.5 23882.5 23206 24262 21666 23315.5 23687.5 23943 21053 21594.5 21307.5 22547 22231.5 PC(24:0/P-18:1(11Z)) 17796 18998.5 18459 17832.5 20913.5 21629.5 18475.5 20891 19354.5 20854.5 19926.5 19296 18782 18586.5 18862 22406 19441 20144 20779 19041 19568.5 18085 18146.5 17856.5 19078.5 19232.5 19798 21852.5 20311.5 18613 18308.5 19147 16885.5 16949.5 18346 17395 18227 18535 18043 18674.5 17551.5 18539 18787.5 19853.5 20071.5 18977.5 18846.5 17399.5 19999 20437.5 19533.5 18159.5 19665.5 22894 19521.5 18514 19023.5 19402.5 18959.5 18923 18440.5 19012 19388 16512 16562 16550 18377 17571.5 16219 17421 18315.5 16850.5 16262 PE(20:0/24:1(15Z)) 19447 20433.5 19274 20007 21443 22179 20267 21068 20484 19994 19429 20185 20523 19802 19093.5 21588 21609 20847 20630.5 19488 21268 19108.5 19154 18481.5 20344 18119.5 20706.5 20203.5 21159 19295.5 21614 20474.5 19452.5 17335.5 19729.5 17842 19434.5 20353.5 18390.5 18464.5 18215.5 19253 20143 20753.5 20084.5 18582 21358.5 18955 20925 20513 20433.5 20531.5 19950 22610.5 20457 20124 19221.5 19952.5 19668 19742.5 19239 19507 20727.5 16799 19678 17797.5 19066.5 19207 16252.5 16936.5 17528 17132.5 18736 PI(16:0/20:4(5Z,8Z,11Z,14Z)) 433415.5 405715 513974 431993 444482.5 422640.5 405026.5 386495 412938 437663.5 422223.5 417596 395124.5 430116 363570 442067 395548 460777.5 421454 381367.5 396635.5 390604 382301 375445.5 374019.5 377010.5 383871.5 365277.5 384998.5 406686.5 372245.5 400843 381022.5 380616.5 385304.5 390799 385085 385809.5 400984.5 401757.5 393942 419932 394958 382382 539463.5 382391 387506.5 470909.5 453143.5 532122.5 448922.5 423456 425041 411524.5 460573 414713 421747 379588 399761 411709 383040.5 394798.5 455054 1635556.5 1539861.5 1747908 1754453 1297084 1456565.5 2008568.5 1855840.5 1691088.5 1377362.5 PE(20:0/24:0) 21344.5 20886.5 20438 20987 23336.5 22416 20368 21825 22654.5 22192.5 21061.5 21199.5 22164 21132.5 19990.5 25165 22695 22365.5 22877 21342.5 22546.5 20742 19975 19726.5 21148 19542 22173.5 21389.5 22424.5 21545.5 22833.5 21348 20242.5 18878.5 20599.5 19030.5 20407 20876.5 20849 21817 19605.5 20356.5 21946 22923.5 22683 20827 23187.5 21442.5 23254 21853 22549.5 21751.5 21992.5 24957 22642.5 20854.5 20186 21893 21251.5 22904.5 21589.5 20671 21890 24337.5 27223 25404.5 28271.5 26161 23316.5 26982 27354 25047.5 25224.5 PC(o-18:0/24:0) 16817 16889.5 17722 18003.5 18829.5 17932 16634 18070.5 16704.5 18646 17644 17968 17671 17124 16662 19077 17810.5 17304 17673 17621.5 16954.5 15945 17208 18251 17136.5 16631.5 17896.5 17633.5 17937 16982.5 19096.5 17385 16815.5 15534 16320.5 16155 15629 17304 16636.5 16660 15779.5 16502.5 17271 17448.5 18675 16947.5 18119.5 17255 18756 17614 17743 17484 17851 19397.5 18711.5 17584.5 16805.5 17080 17487.5 18329.5 17944 16773.5 17800 18743.5 19048 19004.5 19421 18520.5 17961 19757 19511.5 18570.5 18505 TG(15:0/20:1(11Z)/o-18:0) 14366 14084.5 15198.5 14978.5 15632.5 13992.5 13816.5 14863.5 14996 14695.5 14696.5 14393.5 14531 13965 13413 15936.5 15011.5 14711 15179 13687.5 14748.5 14036.5 14060 14489.5 14209.5 13408.5 14921 15146 14666.5 13785.5 14822.5 15064.5 14314 12979 14528.5 13083.5 14116.5 14198 14580.5 14930 14282 13983 13995 14286 14836.5 14719 14825 14440.5 15580.5 14651.5 14926.5 15125 15156.5 15349 15298.5 13613.5 13494 14023 13839 15963 14270 14178.5 14506 16773.5 17801 17260.5 16546.5 16746.5 17349 17608.5 17912 19056 16767.5 PI(16:0/20:2(11Z,14Z)) 441901 423440.5 489210 413328 468911.5 422768 443562.5 390905.5 437264.5 421970.5 587358 503011.5 442507 415117.5 387913.5 538957 427333 414774 416425.5 444182.5 397909.5 429854.5 403419.5 339622 416827.5 396209.5 447415.5 375421.5 438334 424320.5 375917.5 414700.5 415045.5 411972.5 442177.5 462262 475364 501254.5 444586 450336 476618.5 473042.5 419193 405008.5 568467 381675 425578.5 472113 501215.5 567154.5 480974.5 470572.5 494885.5 466048.5 496334.5 464602 455310.5 367380 490994.5 461528 416175 416218.5 427999.5 1098156 1037559 1288114 1215665.5 914645.5 922978.5 1290493 1201210 992863 804493.5 trans-2-Hexenoyl-CoA 21212.5 20905.5 21556.5 20278 23565.5 22859.5 19503.5 20849 23315 20105.5 20823.5 21579.5 21776 20083 18784 22113 21038 22446 21046.5 21077.5 21982.5 20423.5 19475 19701 21154.5 19898 22068.5 21384 21771 19610.5 20921 20075.5 20723 18794 20171.5 18564.5 20198 20113 21305.5 20687.5 20302 20901 18084 19248 21592.5 20870.5 20183 23812 20701 21192.5 21231.5 21100 21496 20533.5 21742 20507.5 20637 21372.5 21424 20697 21279 20883 20785 26365 25304 25920 26866 25681 25345 24881 24695 24709 25190 2'''',3'''',6''''-Trigalloyliriflophenone 3-C-glucoside 16689.5 19112.5 18638.5 18235.5 19054.5 16347 16994 19561.5 17937.5 17204.5 18079 18101 17455 17107 16303.5 21719.5 18814.5 16902 18546 17832.5 18050 17436.5 18839 16595 18383.5 16844 19120 18665.5 18673 16926 18250.5 18796 17170 16461.5 16741.5 16786.5 17163 18439.5 17684 17253.5 17688.5 18190.5 17347.5 18198 19873.5 18488.5 17945 17640.5 17670.5 18329.5 17808.5 17049.5 18499 18712.5 18507 17181.5 17042.5 17027 17394 18028.5 17810 18626 17497.5 17387.5 17766 18161 18368 17668 16993 17395.5 18088 17085.5 16974 TG(15:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 16093 16559.5 16305.5 15993 16935 16033 15964.5 17160.5 16674.5 17144 16694.5 16540 16487.5 16214.5 15116 16514.5 17434.5 16587 16582 16257.5 16872 15558 18089 15834 15848 15192 17258 16207.5 17000.5 15428.5 17342 17741.5 15223.5 15038.5 16502 15124.5 16827 15502.5 16127 15362 16010 15653.5 16690.5 16063 16460.5 17005 17575.5 15777.5 17314 16712.5 17203.5 16720.5 17214 17277 17136 15590 15603.5 16573 16984.5 16526.5 16202 16730.5 16329.5 14914 16449 15758.5 16481.5 16148.5 14904.5 15866.5 15787.5 14949.5 16329.5 TG(15:0/16:0/20:3(8Z,11Z,14Z)) 16093 16559.5 16305.5 15993 16935 16033 15964.5 17160.5 16674.5 17144 16694.5 16540 16487.5 16214.5 15116 16514.5 17434.5 16587 16582 16257.5 16872 15558 18089 15834 15848 15192 17258 16207.5 17000.5 15428.5 17342 17741.5 15223.5 15038.5 16502 15124.5 16827 15502.5 16127 15362 16010 15653.5 16690.5 16063 16460.5 17005 17575.5 15777.5 17314 16712.5 17203.5 16720.5 17214 17277 17136 15590 15603.5 16573 16984.5 16526.5 16202 16730.5 16329.5 14914 16449 15758.5 16481.5 16148.5 14904.5 15866.5 15787.5 14949.5 16329.5 PE(DiMe(11,3)/MonoMe(13,5)) 167704.5 175341 189572.5 146653.5 193579.5 189044 166607 175185 167021 162956 197355.5 207096 182522 179672.5 156079 183656.5 167589 159580 168401 160569 172150.5 160931.5 159166.5 146422 167633.5 167083.5 170160.5 180597.5 178563 150351.5 139198 174264.5 155588 166609 176983 169535 173587.5 174456 166319.5 182873 158743 177517.5 166856.5 174637 212484 165134 155392 167601.5 192325 170524 204144 153834.5 169305.5 198576.5 169967 186348.5 171956.5 162032 167702.5 170934 158858 174697 174422 159009.5 142874 157918.5 160668 151414 151525 168025 158428.5 139992.5 144628.5 Triparinarin 23370 24942 24617 22783.5 25539 26665.5 23585.5 25855.5 24669.5 27219.5 25941 25613 24356 23327.5 22581.5 27141 25286.5 24724 27028.5 24032.5 23899 23306.5 23366.5 21688 24670.5 22941 25057.5 24096 25666.5 24026.5 24399.5 25212 22602.5 22155.5 23889 22499 24347.5 24150.5 22762 23802.5 23102.5 24425 23470 25846.5 25686 24052.5 24653.5 23376.5 24560.5 24509 26354 24594 24383 28573.5 25665 23327.5 23563.5 23571.5 24702.5 24756.5 23413 24227 24222 21239.5 22087 22143.5 23028.5 22574 21257.5 22187.5 22281 20605.5 22354 2-Methyl-3-hydroxybutyryl-CoA 16703 17797.5 16213 16887 17090.5 17973.5 17382 17543.5 18893 17700 16460.5 16828 19385 17894 15344.5 17704 18402.5 19336 18543 17920 17592 16419.5 17140 15577.5 17653.5 16153 18267.5 17829.5 18423.5 16374 19293 17647.5 16836 15620.5 16966 15793.5 16531 16333 16266 17483.5 16758.5 15867.5 14988 17750 17478.5 16514.5 16824.5 17242.5 19029 17721 19146 17162.5 16516 16983 17149 17092 16347 16457 16177.5 17926 16234 17320 17493.5 16080.5 16187.5 15454 15315.5 15833.5 16794 15234 16617.5 15317.5 15258.5 PG(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 30520.5 32085 29877.5 31665 30853 30035.5 27907 28327 30551.5 30836.5 28680 29815.5 28389.5 29152.5 25879.5 33162.5 31527 30037 31635.5 29415 30369.5 30205.5 31446 28365.5 28751.5 28203.5 32634.5 29077 32886.5 29226.5 31936.5 29878 33537 30980 29450.5 30163 31595 31389 29752.5 30132 31234.5 31730.5 28947.5 28359 30722.5 26769 29342.5 30788 30305 30339.5 29372.5 29528 30427 30192.5 31021 30062 27027.5 29550 27958 27750 27848 29144 28690 27538.5 30496 28314.5 29626 29028 27990.5 28163.5 30105.5 28972 27015.5 PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)) 30520.5 32085 29877.5 31665 30853 30035.5 27907 28327 30551.5 30836.5 28680 29815.5 28389.5 29152.5 25879.5 33162.5 31527 30037 31635.5 29415 30369.5 30205.5 31446 28365.5 28751.5 28203.5 32634.5 29077 32886.5 29226.5 31936.5 29878 33537 30980 29450.5 30163 31595 31389 29752.5 30132 31234.5 31730.5 28947.5 28359 30722.5 26769 29342.5 30788 30305 30339.5 29372.5 29528 30427 30192.5 31021 30062 27027.5 29550 27958 27750 27848 29144 28690 27538.5 30496 28314.5 29626 29028 27990.5 28163.5 30105.5 28972 27015.5 CDP-DG(a-13:0/a-13:0) 19426.5 19655 19686 21059 20447 20200.5 20268.5 19472 18464.5 19229 20655 20312.5 19000.5 24564.5 18292 20276 20668.5 20027.5 19379.5 20270.5 19067.5 21440 22432 18130 18886 19381 23101 19585 21862.5 20534.5 20089 20336 21044.5 21098 19891.5 19977 21021.5 19613.5 18267 20156.5 18746 18729.5 19711.5 18642.5 22582 19221.5 20819.5 18765 20401 19562 19955.5 19970.5 20784 18994.5 20084 18669 17865 17969 18245.5 19988 18514.5 19795.5 20390.5 37554.5 31252 35255.5 27713.5 47214 31170.5 33565 50444.5 26796.5 32052.5 TG(15:0/18:0/20:3(5Z,8Z,11Z)) 18235.5 20585.5 17783.5 17924 19480.5 20476.5 18639 18560.5 21353 22110.5 18948.5 18622.5 19413 19694 16027 21362 18731 20422 18954.5 17742.5 18486.5 18629 17876 16549 17553 16843 19458 18703 19187.5 18254.5 18362.5 20015.5 17177 17293 17378.5 16193.5 17415.5 16254 16572 18174.5 17015.5 17635.5 17277.5 17421.5 18014.5 18681 19056.5 17555.5 19445 18980 19961.5 19563 18084 18840 19880 18344 18505.5 18046.5 17543 19063.5 19163.5 18732.5 18185 20735 21513 20887 20435 21418 21484 20163 21723.5 21216 21566 TG(16:0/20:3(5Z,8Z,11Z)/o-18:0) 18153.5 19131.5 19088.5 19068.5 19834.5 20114 18942.5 19529.5 20356.5 20135 18716 19349 19615 18980 18264.5 20029.5 19591 19952 19541 18171 18917.5 19493.5 19408 18152.5 18485 17809.5 19939.5 19165.5 19455.5 18452 20202.5 19101 18839 17867 19246.5 18113.5 18312 18543 18286 19101 17925 18135 18597 18947.5 19409.5 19673.5 19634 18953 19703.5 20194 19948.5 19825.5 19151 19360 20433.5 17404.5 18648.5 19366.5 18438 19967.5 18893.5 19920.5 19153 36620.5 43638.5 40706.5 30837 46077.5 42948.5 35180 38231.5 35830.5 48392.5 PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 24193 23250 23246.5 24105 24981 25306.5 23625.5 22845.5 24571 23244.5 24141 25658.5 22405 24579.5 20999.5 26763.5 24495.5 23187.5 23321 23770 21519 23661 23803.5 21528.5 21593.5 23020.5 26331.5 24489.5 25121 24002.5 22733.5 26016 25075.5 24241.5 24133.5 21026.5 24154 24089 23197 24232.5 20987.5 22659.5 23576 24247.5 25194.5 21982 24361 23822.5 23898 23582 24703.5 24125 23985.5 21733.5 23088.5 23687.5 22858 20923 22256.5 21148.5 22323 23241 23271.5 33475 30069 33439.5 25986 34226.5 29972.5 32110 37209 27343.5 29143 Sarsasapogenin 3-[4''''-glucosyl-6''''-arabinosylglucoside] 23385 22486.5 22196.5 24119.5 24204 23399.5 22052 21802.5 24040.5 24325.5 22965.5 22726.5 22664.5 22329 20509 25363 23720.5 23040.5 22906.5 23729 23809.5 23632.5 22830 20535 21660 22165.5 24581.5 22901.5 24105 21700.5 23538 23697 24964.5 22994.5 23008.5 22021 22994 24747 21597.5 22809.5 22228.5 22528.5 23195.5 22891.5 25009 20680.5 23413 24335.5 23281 24437 24063 23381 22531.5 23097.5 23166.5 22207.5 21601 21418.5 20557 21645.5 21730 23280 23036 26771.5 24719 25574.5 22541 26881.5 24978 25618.5 29543 22745.5 25117 PE(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)) 80606 78846.5 81173.5 73341.5 81336 77201 74786 75865 71856 74016 81588.5 81724.5 85633.5 71775.5 72306.5 81507.5 81499 79751 86075 68251 74972.5 79725 72114 65461.5 75482 72606 77221.5 88837.5 83250.5 67982.5 73063.5 72003.5 74877.5 67069 70986 68102 78053 67268.5 74137 82016.5 68148 72707.5 76782 81339.5 86858 76629 72666.5 74495 83698.5 88751 80188.5 76215.5 78422 82387 85871.5 76040 71084.5 84400 77917.5 77720 71974 75491 73305.5 183844 175343.5 199825 188898.5 174675 168875 185272 157459 175982 135429 5-(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-13-(4-hydroxy-3-methoxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0¬≤,¬π¬π.0¬≥,‚Å∏.0¬π‚ŵ,¬≤‚Å∞]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 17105.5 17908.5 16572.5 18483.5 17726.5 18349.5 16976 17966 18062 18323.5 16863 17646 17948 16659 15903.5 18628 17384 17247 18148 17025 17544 16816 16867.5 16394 17179.5 15895.5 17848.5 17710 18198 16163 18455 16949 16557 15674 16020.5 16511 16116 16115.5 16638.5 16532.5 16886.5 16851.5 16577 17270 18765 16991.5 17237.5 17907 17438.5 17183.5 18198 17089 17642.5 17452 17494 16415 16223.5 17389 17232 17741.5 17103 17225 17126.5 25278 26389.5 26993.5 22864.5 26867.5 26767.5 26689.5 24953.5 27225 27204 PS(DiMe(11,3)/MonoMe(11,5)) 241611 229470.5 242535.5 222530 240033 219651.5 209593.5 222659.5 218851 230491.5 242842 255731.5 211262 206994 193154.5 245530 230970 219193.5 232317 209030.5 201680 200998 196509.5 182747 210874 192461 222018.5 213877 233209.5 191851 191061.5 215077.5 202415 204325 204469.5 187399 217174.5 213548 196655.5 210720.5 200370 208560 230464 235811 270586 201251.5 216229.5 226116 249212.5 247019 248562 222496.5 243609 239169 229168.5 231089.5 211968 197190 201797 211381 201160 209796 210201.5 213324 212345.5 207271 214791 205787 208795.5 214101 206870 208540.5 202032.5 CDP-DG(a-13:0/i-14:0) 24487 24321 24430 26044 24275 25284.5 22272.5 25257 23584 23719 24386 23743.5 24416.5 23021 24561 22309.5 25690.5 27668 22559.5 24089.5 22273.5 23419.5 22555.5 22465 20115.5 21382 24822.5 23947 24096 23522.5 23989.5 24362.5 22880 23110.5 22426.5 21045 22060.5 22381.5 20933 23008 21274.5 20925.5 24316 24214 26798.5 23282.5 23980.5 24425 23576 24889.5 23404 22938.5 25215.5 21479.5 26207.5 24832.5 22876 21356.5 22519.5 22617 20631.5 22807.5 24212 18851 18240 18486.5 18273 18774 18160.5 19342.5 18969.5 17896.5 19058.5 PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 210598.5 190498.5 228189 189270.5 232615.5 211206.5 203340 175830 217654.5 207740.5 226165.5 214871 199625 196720.5 172556 213860 188173 211363 211221 180833 187665 189344 185273 171595 185507 184615 196556 173989.5 189895.5 190170.5 172743.5 188206 186326.5 186848 186270 185579.5 196145 193920.5 198682 197561 191551.5 214232 183177 171482 233314 175717.5 183071 211572 213269 238801.5 203741 190209.5 197385.5 198839.5 226264.5 192332 193705.5 174496.5 199732 206988 182267 187209 191228.5 494499 460623.5 516085 565547.5 467062 466070 593122 622580 580563 435624.5 PS(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 210598.5 190498.5 228189 189270.5 232615.5 211206.5 203340 175830 217654.5 207740.5 226165.5 214871 199625 196720.5 172556 213860 188173 211363 211221 180833 187665 189344 185273 171595 185507 184615 196556 173989.5 189895.5 190170.5 172743.5 188206 186326.5 186848 186270 185579.5 196145 193920.5 198682 197561 191551.5 214232 183177 171482 233314 175717.5 183071 211572 213269 238801.5 203741 190209.5 197385.5 198839.5 226264.5 192332 193705.5 174496.5 199732 206988 182267 187209 191228.5 494499 460623.5 516085 565547.5 467062 466070 593122 622580 580563 435624.5 PI(16:0/22:4(10Z,13Z,16Z,19Z)) 1890451.5 1947788.5 1978718 1626625 1988616 2030310 1634639 1740184.5 1893793 2000012 2036308.5 2019634.5 1672458 1730963.5 1561756.5 2340959.5 1851420 1788151 2037936.5 1753313.5 1765058 1721531 1728077.5 1667922.5 1816394.5 1624996.5 1755254.5 1550036.5 1821624 1759580 1634288.5 1806245 1645917 1603876.5 1734223 1749502 1870563 1643574 1842956.5 1705235.5 1741569 1978951.5 1833871.5 1730440 2145590.5 1805651.5 2101747 2025513.5 2195317 2398854.5 2060100.5 2065730.5 1815993 2231961.5 1909905.5 1878386 1944272 1866009 1917664.5 1987358.5 1679768.5 1694798.5 1786483.5 8592870.5 8146206 9801504 10324671.5 8344670 8474645 10035905.5 11548698.5 10130609.5 6020094.5 TG(16:0/18:1(9Z)/20:1(11Z)) 22822.5 22795.5 22675 21529 23593.5 23245 21326.5 21866.5 24142.5 22193.5 22518.5 22150.5 21633.5 22293 26387 24074.5 22584.5 22791.5 23262 21681 21867.5 22704 22045.5 20978 22115.5 20703 23364 22606 22756 22284 22543.5 21759.5 20932 20680 23774.5 21601.5 22413.5 21243 21814 22547 21226.5 22231 22497 22085.5 23477.5 22792 24018 23038.5 24329.5 24119 23378.5 23334 23036 23858 22888.5 21416 22661.5 22452.5 23304 23426 22156 21726.5 22736.5 57712 55231 73040 73695.5 61088.5 57595.5 70102.5 84476.5 71343.5 43262.5 Schidigerasaponin F1 22336.5 23262.5 22057.5 21500 24051 24830 20595.5 22057.5 22210 23251 22754.5 22562.5 21875.5 22019.5 21144.5 25134 22267.5 22551 22274 21010 21351.5 21893 21520.5 21089.5 22102.5 21631 23697 21369 24688.5 22264 23180 22765 23009 22440 23550.5 21810 23797 23018.5 22203.5 23735.5 22191 23723 23423.5 22805.5 23159 20942.5 22952.5 22678.5 23019.5 24257 23114.5 23314.5 22465 23709.5 22683 21926.5 21885.5 22047 22273 21241 21772 21541.5 21051 35037.5 34257.5 37753 39746.5 35542.5 34258.5 38127 40168 38016 30874.5 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 18079.5 19292.5 18250.5 17471 20064 20346 17408.5 18953.5 20988.5 20580 19142 18710.5 18581 17882.5 17017.5 19636.5 19347 19362 19930 18642 19045.5 18674.5 17412 16687 17915.5 17160 20061 17991.5 19871 18003 18196 18689 16917 17366.5 17684.5 16865.5 17482 17042.5 17764.5 16558 16576.5 17572 16283.5 19324.5 19381.5 19532.5 17693.5 17615.5 19298.5 19048.5 20604 19332 19211 19072.5 20843 17862 17554.5 18150 18988 18843.5 19114.5 19227.5 19678 23556 24661.5 27459.5 26752.5 24221 22717 25720 28298 25580 23271 6a, 3''-p-Dihydroxypaclitaxel 17331 17595 17153.5 16254 18577 17672 16272 16412.5 18323 16584 17860.5 16999.5 17319 17270 15618.5 18957 17610 16980 17958.5 16908.5 15848.5 17193 17078 15335 16969 16791.5 18052 17368 17013.5 16389.5 16426.5 17147 17096 15245.5 16552.5 15521.5 15753 15904 16144 16629.5 16320 16127 15377.5 16502.5 17965 17518.5 16505.5 17582.5 17963.5 17832 18172 17219 17210.5 16411 17325 16245.5 17075 16771 16788.5 16848 16716 17316 17293.5 25547.5 25734.5 28539.5 29732 27086 25172.5 28287 30581.5 30087 23814.5 2,3-diene-Valproic acid-CoA 17435 17460.5 16615 17331.5 17703 18584 16292 17968.5 19171 18155 18004 16971.5 17671 17179 15695 17693.5 17626.5 17414.5 17508.5 17127.5 17539 16439.5 16318.5 16689.5 17144 16676.5 18206.5 17963 18906 17264 18524 17249 16737.5 15493 17095 16200.5 17164.5 16362 16206 17228 15900.5 16708 15983 17502.5 19058 17431.5 16842.5 16635.5 18929 17080 18189 17213.5 17941 16991 17792 17098.5 16539.5 16848.5 16856.5 17272.5 16501 17738.5 18103.5 23019.5 22754 22529.5 22748 23229.5 21693 22661.5 22333.5 23076 21328 PC(20:4(5Z,8Z,11Z,14Z)/24:1(15Z)) 19629 20544 20893.5 19682 21122 21018.5 20438.5 20937.5 20999.5 21440 20170.5 20269.5 20528.5 19303 19077.5 21565 20988.5 20716 21394 20174 20762 19538 20195 18649.5 20159 18993.5 20397.5 20843 20861 18807.5 20891 19860 19627 18286 19510.5 18747 19505.5 18964 19055.5 19230.5 19023.5 19333.5 22059 21334 21028.5 20996.5 22004 19406 22238 20966.5 21678 21309.5 20129 22605.5 20892.5 19993 18733 20243 20196.5 20733.5 19245 19836 19737 19290 19612 20324.5 20139.5 20158.5 20122 20277 20431 20710.5 18790 PS(DiMe(11,3)/DiMe(11,5)) 36998 36988 37126.5 36353.5 38768.5 39419.5 36208 36032 36666.5 36684.5 35585 37493 37653.5 35395.5 33266 41339.5 37907 37434.5 38110.5 34716 36896.5 34395 35128.5 32389.5 32826 34251 38641.5 36727 37784.5 34484.5 35614 35590.5 35746.5 33792 34632 33289.5 33914 36475.5 34140.5 34378.5 33595.5 35141 36389 37781.5 39296.5 33599 35124.5 35752 38839 36495 37843 34466.5 37650.5 37090 37756.5 37668 33690.5 34634.5 33921 36502.5 35922.5 34711.5 36938.5 28641.5 29487.5 27550 29491 28456 28622 28898 30117 29534 29002 PE(DiMe(11,5)/MonoMe(13,5)) 42273.5 43164.5 39273 38085.5 43142 43772 37726 41629.5 38712 45870.5 38098 42888 38035 39336.5 37309.5 41379.5 43353.5 40550.5 44227 35966 40536.5 38513 37059 35502 36903.5 35830.5 38847.5 39425.5 39033.5 35014.5 35690 38471.5 36980.5 34699 35903 34824.5 37770 38402 37164.5 38134.5 36718.5 38286.5 42458.5 44603.5 42897.5 40119 42539.5 40832 41463 47466.5 41640 44189.5 38377 46606 39071 39433.5 35739.5 42004 38805 38426.5 36701 37884 39365 36429.5 37780 37380 36978 37679 36505 37643 38373 38155.5 35764 TG(15:0/18:0/22:5(4Z,7Z,10Z,13Z,16Z)) 14924.5 16364.5 16005 15412 16020.5 16511.5 15423.5 16877.5 16408 15993.5 15509 15918.5 16806.5 15762.5 15156.5 17110.5 16295 16804 16373 15416.5 16210.5 15577.5 15467.5 14889 15405 15230.5 16070 16299 16109 15152.5 16630.5 16782.5 15144.5 14627.5 15244 13545.5 15028 13983.5 14746.5 15451.5 15084.5 14127 15250.5 15384 16451.5 16578 16237.5 14127 16967 15064.5 16763.5 16293.5 16227.5 16796 16010 15223 15218 16166 15512.5 16440.5 16109 16866.5 16279.5 15440.5 16784 16194.5 17763.5 16676 14674.5 15744 16784 14452.5 18703 TG(15:0/16:0/22:2(13Z,16Z)) 14924.5 16364.5 16005 15412 16020.5 16511.5 15423.5 16877.5 16408 15993.5 15509 15918.5 16806.5 15762.5 15156.5 17110.5 16295 16804 16373 15416.5 16210.5 15577.5 15467.5 14889 15405 15230.5 16070 16299 16109 15152.5 16630.5 16782.5 15144.5 14627.5 15244 13545.5 15028 13983.5 14746.5 15451.5 15084.5 14127 15250.5 15384 16451.5 16578 16237.5 14127 16967 15064.5 16763.5 16293.5 16227.5 16796 16010 15223 15218 16166 15512.5 16440.5 16109 16866.5 16279.5 15440.5 16784 16194.5 17763.5 16676 14674.5 15744 16784 14452.5 18703 PS(20:3(5Z,8Z,11Z)/24:1(15Z)) 34852 35812 34447 33909 38862.5 39679.5 35508.5 36734 35715.5 37596 34743.5 34866 35368 35618.5 33193 39622 36676.5 36333.5 38994 35231.5 35638 34115 33862 32809.5 34072 33324 37222 34582.5 38640.5 34324.5 35530.5 34924.5 32766 33674.5 33780.5 30843 34164 33327 33770.5 34698.5 32243 33596.5 35156 39341.5 36985 36959.5 35834.5 34079 37733.5 36039.5 37921.5 36313 35612.5 38604.5 38425.5 37089 32767 36905.5 37394.5 36173.5 35512.5 35569 36858 40493 41611.5 38729 47193.5 49429.5 40557 39779.5 44395.5 43040.5 40660.5 6-({8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 15941.5 17090 15804.5 16833.5 16203 16238 16132 17517 16729.5 16831 15860 17962.5 16502.5 15955.5 15549 17000.5 17473 16605.5 17370.5 16643.5 16243.5 15850 16226 15854.5 15780 14560 16463.5 16702 16916.5 15660 17101.5 16000 15976 15260 16861 15295 15866 14533 16058 15413 15334 15754.5 15549.5 16222 16766 16389 16563 16241 16317 16238 16567.5 17049.5 15737 16697.5 16125 15116.5 15763 16439.5 17531.5 16141.5 17025.5 15175.5 15881 17734.5 17943 18690 15951.5 17956 17635.5 16401 17638 17696.5 17245.5 Lyciumin B 19557 19361.5 21400 21319 20353.5 19405.5 19042.5 20875 20793 19726.5 19977 20651 19274.5 21636.5 18399 20704.5 21042.5 19869 19547 18862 19322.5 20361.5 20535 18171.5 19891.5 19128.5 20784.5 20475.5 21000.5 20695.5 20830.5 22946 19659 21826.5 20629.5 17980.5 21226.5 18133 19624 18989 18109 18265.5 22576.5 20276 20464.5 20511 22554 19985 20541.5 19832.5 21230.5 18966.5 21448.5 18351 19740 17382.5 19933 18429 21010 20567.5 19702.5 19533 19765 26817.5 23903.5 28333 22143 27886 24040.5 24832.5 28282 22169 24386.5 Theasinensin F 17341 17260.5 17136 17400.5 18090 18930.5 16480.5 16951.5 16942 16580.5 18344 17055 17656 18037 15454 18613 18435 16850.5 18230.5 18087.5 17941 17410 17873.5 17631.5 16802 16518.5 18601 18213.5 18023 15989 19665.5 17269.5 16405 16016 16736 16535 17874.5 16556 17155 17015 17458 16535 17745 17708 19836 17039.5 18733 17775 17265.5 17262.5 18704.5 18920.5 17859.5 17545 17622 16974.5 16006 17866 17767 17669.5 17964.5 17784.5 17801 16089.5 17196 16668.5 15488 17417.5 16436 17173.5 17709.5 17073.5 16979 6-(3-{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 18330 18646 16648 17586.5 17300 18764 17524 17620 18912.5 21026 17208.5 16734 18100 17683 15879.5 19124 17012 17921 18184.5 17683.5 18696 15977.5 15205.5 14978 16459 15737 17492.5 16577.5 17324.5 16418.5 19599 17794.5 16147 15436.5 17540 15646.5 16322 14911.5 16025.5 16818.5 16835 16060 16959 17688 17536.5 17668.5 18427.5 17544 18317.5 17783 19458 18520 17792 17567 17435 17617.5 16836.5 16951.5 16767.5 16952.5 18502.5 18222 17302 17948.5 17822 15988 16367.5 17627.5 15764.5 16141 16104.5 16203.5 15740 (S)-Hydroxyoctanoyl-CoA 20171 20496.5 21241 21075 23978.5 23137.5 18537 19003 22653.5 20250 20225 20048 20966 20919.5 17533 21885.5 20025.5 21354.5 21126 20344 21775.5 20428 19435.5 18155.5 20517 20286 20301.5 21333 22090.5 19832 22047 18960 20312 18502.5 20841.5 19050.5 20696 20631 22021.5 19951.5 21223.5 19089.5 17289 18557.5 19058.5 19395.5 18250.5 21958.5 19789.5 20079 20673.5 19588 20200 19526 21351 20924.5 19816 19669 19805 21601 20914.5 19361 19539.5 19701 19565.5 18961.5 20492.5 19266.5 19967 21176.5 18899.5 20174.5 20287.5 PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 82419.5 87866.5 80121.5 74892.5 94212.5 100092.5 95513 82412 84754.5 87760 90377.5 93009.5 81194.5 92357 79381.5 107388 80137.5 78657 95135.5 79421.5 91703.5 87858 89554 73457.5 71099.5 81153.5 84542.5 73253.5 77796 92937 69358 80324.5 81914 81493 80471.5 79913.5 95156.5 82354 83488.5 80732.5 80647.5 85484.5 85472 83094.5 88402.5 82247.5 88664.5 79821 87774.5 105965.5 80200 92117 84918.5 87247 96505.5 92500.5 81658.5 87569 101198.5 87003.5 94461 86352.5 89888 140178.5 133244 140925.5 153259 132618.5 129881 154868.5 166859.5 145321 114429.5 3-Hydroxy-3-methylglutaryl-CoA 17683 18373.5 17023 17858.5 19664.5 18700 16059 16982.5 17994.5 18107.5 17258.5 18022 17789.5 16560.5 15418 18190.5 17312.5 16383 18008 17181 17953 17552.5 17096.5 16325 17136 16482.5 18341 17605 18402 16850.5 18731.5 16623.5 17204 14364.5 16265.5 15281 16777.5 16955 17302.5 16521.5 16896.5 16836 15329 16783 17416.5 16331.5 16632 16653.5 17906.5 16204.5 17431.5 17538 17718 17550 18526 16853 16098.5 16577 16638 17217 17494 16937 17285 14454 14956 14417 14870.5 15255.5 13769.5 14218 14709.5 15797.5 15198 PI(18:0/22:4(10Z,13Z,16Z,19Z)) 153973 140123.5 147284.5 136776 165437 152354.5 128404 138208 139652.5 129602 123176.5 128997.5 130140 187227 115835.5 157688 160328.5 134586 119713.5 108917 144393 125807 130412.5 126287.5 112803.5 139470.5 162081.5 179556 162916 147460 171798.5 149667.5 226467.5 168508 215572 192151.5 171711 200865.5 176949 181796 198177.5 189631 136419.5 131205 152331.5 142281 153742 164164.5 159732.5 157958 175459 153910 151104 163237.5 142978.5 152009.5 131441 150420.5 136381.5 176663.5 163776.5 152368 169358.5 127927.5 107347 121376.5 120066 117188 112657 124366 139190 129860.5 118053 Tylosin 48915.5 50823 43930 43559.5 46587.5 51889 45953.5 49952.5 45850.5 45865.5 40696 45004.5 42264.5 35958.5 35111 58090 61035 53334.5 49719.5 44520 51012.5 39752.5 40417.5 40170 47580 41845.5 45414 42959.5 44307 42555 44099.5 45213 48454 44378 48431.5 41652 44918.5 43344 41728 43832 44113 46108.5 60281.5 43263.5 58390 49194.5 48693 50124.5 51686.5 49482 50546 50193.5 44168.5 57982.5 48873 49759 45447.5 42694.5 46270.5 49041.5 52795 49234 46311 37641 33812 35785.5 36171 35970 35018.5 37072 40471.5 38862 40872.5 Soyasaponin II 48915.5 50823 43930 43559.5 46587.5 51889 45953.5 49952.5 45850.5 45865.5 40696 45004.5 42264.5 35958.5 35111 58090 61035 53334.5 49719.5 44520 51012.5 39752.5 40417.5 40170 47580 41845.5 45414 42959.5 44307 42555 44099.5 45213 48454 44378 48431.5 41652 44918.5 43344 41728 43832 44113 46108.5 60281.5 43263.5 58390 49194.5 48693 50124.5 51686.5 49482 50546 50193.5 44168.5 57982.5 48873 49759 45447.5 42694.5 46270.5 49041.5 52795 49234 46311 37641 33812 35785.5 36171 35970 35018.5 37072 40471.5 38862 40872.5 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 48915.5 50823 43930 43559.5 46587.5 51889 45953.5 49952.5 45850.5 45865.5 40696 45004.5 42264.5 35958.5 35111 58090 61035 53334.5 49719.5 44520 51012.5 39752.5 40417.5 40170 47580 41845.5 45414 42959.5 44307 42555 44099.5 45213 48454 44378 48431.5 41652 44918.5 43344 41728 43832 44113 46108.5 60281.5 43263.5 58390 49194.5 48693 50124.5 51686.5 49482 50546 50193.5 44168.5 57982.5 48873 49759 45447.5 42694.5 46270.5 49041.5 52795 49234 46311 37641 33812 35785.5 36171 35970 35018.5 37072 40471.5 38862 40872.5 3-oxo-(2S)-Methylisocapryloyl-CoA 17257.5 15960 16148 17051 17830 16959.5 15344.5 16934 18718.5 17024 16121 16620.5 16822.5 14862.5 15004.5 17374.5 16968 16021 16672.5 16110.5 16957 16412.5 16724 14876 15922.5 15115.5 19126.5 16493.5 17702.5 15837 18667.5 16534 14755 15318.5 15311.5 15399 15832.5 16582.5 15427.5 15407 15450 15678 15025 16664 16953.5 16810 16144.5 16947 16425.5 15516.5 18751 16148.5 17942.5 16225 16947 15719.5 15021 15639.5 15906 16313.5 16331 15621 16748.5 14171 14312 13680.5 13532.5 14755 13846 13939 14346 13680 13975 PC(22:4(7Z,10Z,13Z,16Z)/24:0) 17409 16676 15653.5 17073.5 17328.5 18953 16890 17470.5 17679.5 17345.5 16878.5 17275 18016 16912 15466.5 16865.5 17657 16705.5 16301 16413 17205 17660 16504 14597 16243 15634.5 17955 15998 17055.5 16399 17925 17116 15889.5 15918.5 16309 15443.5 15757.5 15933 15727.5 16642.5 15362 16040.5 16223 17423.5 16932.5 16813 16994.5 16252.5 17268.5 16447.5 18289 16999 17828 16818.5 16675.5 15819 15746.5 16749.5 16310 18729 16489 16187 17301.5 13014 13834.5 13712 13280.5 13314.5 13387 13538.5 13545 13415.5 13761.5 PC(20:0/24:1(15Z)) 17409 16676 15653.5 17073.5 17328.5 18953 16890 17470.5 17679.5 17345.5 16878.5 17275 18016 16912 15466.5 16865.5 17657 16705.5 16301 16413 17205 17660 16504 14597 16243 15634.5 17955 15998 17055.5 16399 17925 17116 15889.5 15918.5 16309 15443.5 15757.5 15933 15727.5 16642.5 15362 16040.5 16223 17423.5 16932.5 16813 16994.5 16252.5 17268.5 16447.5 18289 16999 17828 16818.5 16675.5 15819 15746.5 16749.5 16310 18729 16489 16187 17301.5 13014 13834.5 13712 13280.5 13314.5 13387 13538.5 13545 13415.5 13761.5 Disialyllactose 17565.5 18133.5 17957.5 19459 18643.5 18285 16121.5 18813 16677 17711 18190.5 17662.5 19991 18571.5 16863 18160 18011.5 19316 20033 17022 18112 19469.5 17809 18149 15300.5 18096 18830.5 18410.5 19759 17895 21556 17973.5 18217.5 15926.5 16873 16628 17610.5 17350 17067 17894 18171 16782.5 17040 17449 18821 17977 17919 18414.5 18454.5 18337.5 18411.5 19166.5 20035.5 16842 18007.5 16712.5 18206.5 17597 18364.5 18120 17792.5 19152 18065.5 20459.5 19059 19282.5 19857 20527 20271 19117 18889 19984.5 20017 Undecaprenyl diphosphate 23932.5 22901 24276 21908 23352.5 23772 22877 23373.5 22917.5 23549 23037 23720.5 22111.5 21993 22139 23977 23861.5 22841.5 23792 22548.5 22395.5 22689 22283 21091 22216.5 21453.5 22636 23027.5 23228 21984 21875.5 22115 22279.5 21661 21083.5 21188 23218 21769 21744.5 22658 22317.5 22830 22856 24010 23872 22216.5 22232 23564 23064.5 24549 23325.5 22912 22671 23971.5 23348.5 22087.5 21467 22241 22137 22737 22127.5 23144 22720.5 23697.5 23988 24211.5 23968 23949 23384.5 23507.5 23124 24046.5 21940.5 TG(18:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 15618 15501.5 17305 15305.5 16475.5 17238.5 15233.5 15644.5 15670.5 16594.5 17585.5 16070 17527.5 16071.5 14346 17687.5 15880.5 16866.5 15831.5 17404 16494 16561.5 17863 15416 15151 15092 16377.5 16836.5 16694 15798 16868 18744 14911 15284 15053.5 14542 16581.5 14557 14858.5 15089 14588 14824.5 16549.5 16079 15564.5 16043 16846 15499 18015 16729 16150 14993 16410 16294.5 16098 14026 15649 16049 16072.5 17183 16208 15712 16080.5 15444.5 15737 14139 15471.5 15371 15730 14448.5 14906.5 15053.5 15911.5 TG(18:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z)) 13650.5 13159.5 12956.5 13224.5 14121.5 14873.5 13070 13850 13678.5 13894.5 12817.5 12387 13530.5 12922 17955 14833 14096 13860.5 13565.5 12936.5 14072 13128 13497.5 13316.5 12748 13028 13764.5 14795 14525 13588.5 14494.5 13703 13317.5 12640 14208 12933.5 12729.5 12694.5 13715 14342.5 13654 13357 14865 13532 14011 14026 13958.5 13349 14166 14364.5 14308 13819 13816 14366.5 13654 12937 12821 13838 13800 14346 13857.5 13712.5 13959.5 13571 13784 12907 12886 13815 12818 12863.5 13887.5 13839 13906 CDP-DG(a-13:0/18:2(9Z,11Z)) 101579 101459 99951.5 97057.5 102645.5 93204 88054 90109.5 89829.5 90819.5 95343 98795.5 89403 91894 79040.5 103983 96463 91319 94168.5 94619.5 87720 85371.5 86819 81905 89478 84779 101024 89303.5 97939.5 87439.5 86538.5 99607.5 87067 93343.5 87090 82763.5 87740.5 94767.5 83850.5 87475.5 82337.5 86979 91173.5 92668 115237.5 89505.5 94878 100616.5 103589 98354 108604 92469 101186 96179.5 96736.5 98816.5 92644.5 84354.5 83280 88930.5 87033 92457 92683.5 78351.5 76094 71475 75182.5 74013.5 75878.5 76208 74392.5 74886.5 76508.5 Theaflavonin 17410 17749 15849 17587 18638.5 17475.5 16436 17765.5 17829.5 17256 16049 16137.5 17708.5 16873.5 15577.5 18541.5 17295 17248 16526.5 17062.5 16641.5 17923.5 17512.5 16392.5 16893 15862.5 18263 16775.5 18132.5 15974.5 16718 16699 16772.5 15859 16629.5 15709 16586 15960.5 16494.5 16305.5 15834 15442.5 15542 16211.5 17476 17856.5 17257.5 16822 16975 17056.5 17965.5 16746 17266 17245.5 17315.5 17321 16714 16363.5 17068.5 17060.5 16996.5 16222.5 16724.5 15449 14749.5 15669.5 15018 15517 14950.5 14317 15823 15643.5 16250.5 3''-(2'''',3'''',4'''',6''''-Tetrakisgalloylglucosyl)-phloroacetophenone 17079 18022 17578 18499 17250 18215.5 17386.5 17314 18672.5 17098 18391.5 16998 21265.5 17341.5 17089 18873.5 18033 17551 16613 18949 19170.5 17971 16069.5 17397.5 16728 16927.5 18547.5 17695.5 18938.5 17053.5 20243 18069 17299.5 16110.5 18809 15616.5 17485.5 16803.5 18062.5 18193 17114.5 16943 16858.5 17777.5 18355 17754 18000 16718 18240 18370 18200 18354.5 17350 18880 18180 16472 17469.5 18458 17578.5 18139 18096.5 16844 18000 17290.5 16950 18017.5 16129 17093 16096 15254 16163 16589.5 16980.5 TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/o-18:0) 15790 15446 16220.5 15363.5 16430.5 17401.5 15664.5 15831.5 16380.5 16172 16660.5 15098.5 16660.5 15487 15131 17263.5 15871.5 16142 16377.5 15641 16375.5 15551.5 15046.5 15720 15943 14881.5 17120.5 17104 16004.5 15550.5 17069 15849.5 15995 15227.5 15159.5 13902 15571.5 15647 15911.5 16207.5 15070.5 15498 15975 15010 16350 16246.5 17449 16647 15306 15881 16402 16549.5 16865 16843.5 16271.5 15453 14413 15908.5 16511.5 17553 15869.5 15437 16332 14955.5 16828.5 15660.5 16599.5 17468 14492 14753.5 15147.5 14558 16647 TG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/o-18:0) 15790 15446 16220.5 15363.5 16430.5 17401.5 15664.5 15831.5 16380.5 16172 16660.5 15098.5 16660.5 15487 15131 17263.5 15871.5 16142 16377.5 15641 16375.5 15551.5 15046.5 15720 15943 14881.5 17120.5 17104 16004.5 15550.5 17069 15849.5 15995 15227.5 15159.5 13902 15571.5 15647 15911.5 16207.5 15070.5 15498 15975 15010 16350 16246.5 17449 16647 15306 15881 16402 16549.5 16865 16843.5 16271.5 15453 14413 15908.5 16511.5 17553 15869.5 15437 16332 14955.5 16828.5 15660.5 16599.5 17468 14492 14753.5 15147.5 14558 16647 TG(15:0/18:0/22:2(13Z,16Z)) 15790 15446 16220.5 15363.5 16430.5 17401.5 15664.5 15831.5 16380.5 16172 16660.5 15098.5 16660.5 15487 15131 17263.5 15871.5 16142 16377.5 15641 16375.5 15551.5 15046.5 15720 15943 14881.5 17120.5 17104 16004.5 15550.5 17069 15849.5 15995 15227.5 15159.5 13902 15571.5 15647 15911.5 16207.5 15070.5 15498 15975 15010 16350 16246.5 17449 16647 15306 15881 16402 16549.5 16865 16843.5 16271.5 15453 14413 15908.5 16511.5 17553 15869.5 15437 16332 14955.5 16828.5 15660.5 16599.5 17468 14492 14753.5 15147.5 14558 16647 Tragopogonsaponin M 61028 64975.5 60953 56307.5 67132 65548 56514 61511.5 60070.5 61602 58934 63985.5 55334 58137 52990.5 69517 62544 60840 62887 58144.5 60095 57096 55253 58050 57294.5 56680.5 61445.5 54964 61344.5 58242 57119.5 60365.5 57432.5 58250 60145 55844.5 59607 58851.5 58632 58981.5 55877 60396 61367 59745.5 67470 60680 67501.5 63805.5 66125.5 67853.5 66113.5 63871 58671.5 69987.5 61671 61497 59118 59587.5 58225.5 59941 57678 59208.5 59578.5 68786.5 67462 69131 70508.5 69755 69130.5 71848.5 73694 76129.5 66716.5 TG(15:0/22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 19266 21571 21680.5 19867.5 21621 19765 19057.5 20763.5 21066.5 21108.5 21370 19468 21470.5 20237 22173 23680 23169 20669 22926.5 20336 19830 21473 20044 21634.5 21725.5 20222 21332 22246 23247.5 19347.5 21572 23399 19978 18791 20699 18524 21634 20707 20348.5 21077 20450.5 20059 21755 20367.5 24872.5 21385 23369 19677.5 22738 21585 20812 21778 22137.5 23642 20614.5 19941.5 19407 21358.5 20054.5 22376.5 21483.5 20434.5 22148 17765 19869.5 19236.5 18201 18847 18010.5 18157.5 18382.5 18982 19248 Licoricesaponin F3 24194.5 24014 25443.5 25783 25663 23729 22969 24233.5 23672.5 23293 26055 25162.5 23277.5 23180.5 21725.5 26649.5 24839.5 23564.5 24036 23790.5 22780.5 23204.5 24712 22523 22308.5 22340 25855.5 23178 25539 23329.5 23789.5 25101 25498.5 24747 25857.5 24630.5 23850.5 25593 23549 23715 24280.5 23993.5 23625 24591 26779.5 22459.5 23885 24460 26138 24013.5 25481.5 23196.5 26239.5 24308.5 24483 25615 22969 22537 23321.5 25267.5 23471.5 23660.5 24668.5 20054 20463.5 20028.5 19974.5 20448.5 20671 20866 20996 19731 21181.5 Inositol-P-ceramide 20639.5 21059.5 21055.5 22071 22514 21402 20255 22046 21683.5 19681.5 21048.5 20360 20788.5 19285.5 18114.5 23084.5 22587.5 20085.5 20057 19492.5 20948 19964 19831 21773 20084.5 19841.5 21343 21037 20835.5 20424 22089 22033.5 25180.5 20368 24583.5 23492.5 22109.5 22677 21604 22949 23420.5 23436 19996.5 19314 21255.5 19749 21343 21810 21794 21078 24464 22266 21896.5 24942.5 21003.5 23179.5 19963 20421.5 20313.5 23179 21167 21678 21734.5 17479 17406.5 17134 16577 17653 16213.5 16935 18709 18028.5 17637 PS(24:1(15Z)/24:1(15Z)) 17982.5 17835 18031.5 17743.5 18968 18396 16971 18905.5 17792.5 17662 17207.5 17253 18794 17190.5 16362.5 19374.5 18223 17796 17030 16831.5 18058.5 17281 17427.5 17068 16210 17068.5 18905.5 18996.5 18069.5 17969 19424 18416.5 19478 17793.5 20014.5 18538.5 18605 18659.5 18352 18442.5 18789 19820 17610.5 17451.5 18174 17642 18710 18523.5 18716 18633.5 19575.5 17787 19122.5 19736.5 18260 18210.5 16945.5 18115.5 17167.5 19175.5 17548.5 18477.5 18319.5 15323.5 14775 14668 15353.5 15176.5 15187 14870.5 16055 15199.5 15465.5 PS(24:0/24:1(15Z)) 29349.5 29100 30652 28343.5 30403.5 31756.5 30940 30881 30227 31649 28595.5 29121 29005 28734.5 28177.5 31349 31171.5 30393 29694 29526.5 29920 27685.5 28740 26991.5 29016.5 29008 30116.5 29386.5 30778 28132.5 30039 29634.5 29630 28551 30818 28324.5 29142.5 30060.5 28544 29229 28268 28830 30245.5 28618 29396 28305.5 29401.5 27516 29998.5 28766.5 30823 29065 28119.5 30086.5 28209 27789.5 28046 28428.5 28051.5 30023.5 29021 29424 29719 23972 24895.5 23402.5 24380.5 24765 24116 24500 24854.5 24389.5 24620 PC(DiMe(13,5)/MonoMe(13,5)) 29093.5 30661.5 36861 43734.5 34983 25932.5 27140.5 29960 30245 26374 34769 29509 29094 28553.5 22263 34413 34919 28163 32913.5 35316.5 30389.5 29004.5 35956.5 35464 34413.5 29192 33199.5 30517.5 32289 28549.5 36082 35360 26021.5 26422.5 26528.5 25675.5 30869 25927 34426.5 29772.5 31920.5 31595.5 25368 25045 34508.5 27823.5 27682 31365.5 34871 27897.5 30304.5 31809.5 39638.5 31113 35867.5 34331 29844.5 29090.5 30554.5 31796 28703 30973.5 31300 19803 20698 20275 20718 20982 20212.5 20176 20537.5 20277.5 21031.5 TG(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/o-18:0) 19327.5 19474.5 19826 21731 20240.5 21159 19450.5 20438.5 19737.5 19393.5 20727.5 19663.5 18044 19682.5 16966.5 21154.5 21124.5 20744.5 20273.5 18552 19247 18870.5 21134.5 18846 20285.5 17465.5 20941.5 19391 21724.5 17802.5 21175.5 20575 19407.5 18724 19547.5 19061 19769 18737.5 18516.5 20718.5 18567.5 20619 20155.5 17902.5 21211 20040.5 21211 22250 20953.5 20271.5 22003.5 19603.5 20500.5 21732 20935 20468 18867 19198 20770.5 20915 20602.5 19348.5 19473 15768.5 17360 17361 16560 17181.5 16110.5 16176.5 17692 16973.5 16830.5 TG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/o-18:0) 19327.5 19474.5 19826 21731 20240.5 21159 19450.5 20438.5 19737.5 19393.5 20727.5 19663.5 18044 19682.5 16966.5 21154.5 21124.5 20744.5 20273.5 18552 19247 18870.5 21134.5 18846 20285.5 17465.5 20941.5 19391 21724.5 17802.5 21175.5 20575 19407.5 18724 19547.5 19061 19769 18737.5 18516.5 20718.5 18567.5 20619 20155.5 17902.5 21211 20040.5 21211 22250 20953.5 20271.5 22003.5 19603.5 20500.5 21732 20935 20468 18867 19198 20770.5 20915 20602.5 19348.5 19473 15768.5 17360 17361 16560 17181.5 16110.5 16176.5 17692 16973.5 16830.5 Glycerol trinonadecanoate 19327.5 19474.5 19826 21731 20240.5 21159 19450.5 20438.5 19737.5 19393.5 20727.5 19663.5 18044 19682.5 16966.5 21154.5 21124.5 20744.5 20273.5 18552 19247 18870.5 21134.5 18846 20285.5 17465.5 20941.5 19391 21724.5 17802.5 21175.5 20575 19407.5 18724 19547.5 19061 19769 18737.5 18516.5 20718.5 18567.5 20619 20155.5 17902.5 21211 20040.5 21211 22250 20953.5 20271.5 22003.5 19603.5 20500.5 21732 20935 20468 18867 19198 20770.5 20915 20602.5 19348.5 19473 15768.5 17360 17361 16560 17181.5 16110.5 16176.5 17692 16973.5 16830.5 Betavulgaroside VI 25987 25265 25501.5 26950 25849 27329.5 24304 25726.5 25318 24565.5 26656 27064 25650 24641.5 22727 25451 25120.5 24803 25634.5 25215.5 25603 25710.5 25019.5 23580.5 23208.5 23703 27078 24774.5 25785 23125 25077 25513.5 23874.5 24461 24696.5 23750.5 25091.5 24562 22271 24244.5 22694.5 24217.5 27227.5 26849 26626.5 24519 25957 25011.5 26387.5 25503.5 27263 25202 26309.5 24727 26008.5 26504.5 24264 24744 23661.5 24532.5 25047.5 24360 24250.5 32557.5 31531.5 28726.5 27030.5 30528 30732.5 30865 29079.5 30097 31383.5 TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 17590.5 17917.5 16709.5 17210.5 17640 19801.5 17078.5 18421.5 18430 19106.5 18126.5 18482 19151.5 16883 17140.5 19061.5 18789.5 19907.5 17868 18469.5 18406 18370 17362 16960 17857.5 18227.5 18385.5 18939 18339.5 16625 19091.5 17774 17002 17076.5 16939.5 16543 17723 16587 16647.5 17476 16493.5 17934.5 18548.5 18245.5 18432.5 18670.5 18144.5 17330.5 18266 18984 19879.5 19197 17346.5 19200 17767 16549 16906.5 17981 17542.5 18483.5 17473.5 17373 18153.5 16952.5 17560.5 17406.5 16541.5 18678 16624 17918.5 18355.5 16916.5 17916 CDP-DG(16:1(9Z)/18:2(9Z,12Z)) 23744.5 23208 22807.5 23549.5 25238.5 25003.5 23343 23222 23147.5 23335 22545.5 23194.5 22862.5 23401 21127 25960 24515.5 23025.5 23225.5 22632 23873.5 22599.5 22900 21262 22250.5 22677.5 24688.5 23393.5 24500.5 22652.5 23000 24039.5 22919 22568.5 23192 21265 22978 23377 21942.5 22787.5 21317 22768 22840 24066 24577.5 22652.5 22773 23899 24394.5 23936 24101 22823 23365.5 23631 23991 23452 22292 21706 22058.5 23898 23111.5 22801.5 23708.5 19161 19429.5 18507.5 18731 19128 18750 18704.5 19121 19361.5 19437.5 Ziziphin 18422 18624 17362.5 17624 18768 18997 17596.5 18846 18120.5 18788.5 18283 18592 18487 17291 17484 19708 18577.5 19179 18219 17616.5 19044 21180 18494.5 17238.5 17688 18262 19711.5 18968 21013 18528 18732.5 18326 20181.5 19860.5 19532 17626 19005 21043.5 18110 19949.5 18010.5 19089.5 18427.5 20606.5 18081 16898.5 18627.5 19461.5 18963.5 18428 18535.5 18211 18063.5 18887.5 20044.5 18749 17638.5 18190 17834 18068 17132 17879 18045.5 15630 15719.5 14954 15132 15674 15573.5 15432 15525 15114.5 15278 TG(15:0/24:1(15Z)/22:2(13Z,16Z)) 15224.5 16682 15834.5 15539 16131.5 15963.5 15643.5 15220 15610 14975 14853 14694.5 15410.5 14931.5 15523 15887 15146.5 15273.5 14352.5 15334.5 15635.5 15605 15625.5 13825 14804.5 14012.5 16899 16928 17099.5 14107.5 17537.5 16479 14511 14838 14945.5 13570.5 16009.5 14461.5 15098.5 16111 14387.5 14755.5 14862 15766 16252 14736 15350 14736 16196.5 15744.5 15922.5 17101 15851 14172.5 16080 13965 13591.5 14825 15214 16061.5 15461 15248 15054.5 16333 16957 15989 14157.5 16498 17450 15645.5 15675 17544.5 16979.5 TG(24:0/20:3(5Z,8Z,11Z)/o-18:0) 14433 15128 16101.5 17061 16369 17246 14348 14602 17510 17953 16452 15889.5 15795 15746 13306 15868 17832 16678 14517 15766.5 16330.5 17460.5 17223 14538 16134.5 14841.5 17754.5 17206 17931 15350.5 18424.5 15669 15172 14606.5 15328 13557.5 15688 14693.5 15324 16340 14722.5 14861 15158 15127 16032.5 15712.5 14001.5 17091.5 16190 16611.5 17400.5 17140 16102.5 14012 17006.5 15595 15647.5 15932 15656.5 16292 15551.5 15831 16322.5 12756 12616 11688.5 12470.5 13169 12269 12305 12230.5 12763.5 12252.5 Licoricesaponin A3 22269 22814.5 21958 22824.5 24234 23684 22269 22602 23375.5 23725.5 22123 23884.5 20718 22118.5 20971.5 24168 23756.5 22922 21167.5 23147 21760.5 21385.5 22541 20123.5 21075 21864.5 24735.5 20823 24265 21943 21842 22954 21605 22206.5 21970.5 20158 23320 22157 20875.5 21332.5 20467.5 21726 22799.5 21896 23423 20896.5 21485 21727 22875.5 21830.5 23881 21263 23674.5 21646.5 25138 23313.5 21092 20906 21397 22022 21057.5 22308.5 23273.5 20423.5 20058 18326.5 18400 20099.5 18823.5 19154 17949.5 19980 19792 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) 17316 18630.5 18300 18790 18164.5 18476.5 16989.5 15614 18696.5 18473.5 17679 17040 18186 15729 15035 18927 18130.5 16792 17113.5 15919 17556.5 16867 17989.5 16875.5 16778 15801.5 17509.5 18225 17466 17090.5 17637.5 17903 18236 16518.5 17382.5 16769.5 16144 16090.5 16397 17802 16992.5 16760 15978 16072 18039 17156 18306 18181 19424.5 18371.5 18451.5 17955.5 16213 16061.5 18901 17474 16535 17219 16982.5 17343 17106 16293 17719.5 16428.5 16837.5 16404.5 15870 17858.5 17878 17192 16316.5 16934 18387.5 Maltohexaose 32657 31666 35026 36497 36505 35738.5 31283.5 32390.5 36797.5 33795 35867.5 33930.5 33476 33075.5 29388 34165 33369.5 34164 34066.5 35040 33316.5 33290 31505.5 32776.5 30883.5 31130 36273.5 37475 33224 31084.5 36763.5 37357.5 30810.5 32041 32882 28586 33363.5 29575.5 31956 34626 33375 29587.5 29650.5 30487.5 34389 31397.5 33527 35269 31338.5 30265 33475.5 32690.5 41461.5 30453.5 34161.5 33870 30286.5 32108 33458 31046 34384 33622 33795 31804.5 33105 30544 31407 33294.5 31016.5 31116 31181.5 32359.5 32692.5 Pentadecanoyl Coenzyme A 29154 27495 31778.5 31212.5 30677.5 31988.5 25995 30036 26478 28292 28917.5 32242.5 29986 28345.5 28331 33030 32340.5 29595.5 28542.5 30723.5 27765.5 27880 30475 28806 27360.5 29414.5 32508.5 30642 32466 26009.5 30212.5 31750 26782.5 30909 28365.5 25903 29058.5 27701 27366 28866.5 27241 28051 28465 27869.5 29535 26940 30328.5 28456.5 29575.5 26467 27429 28816 34927.5 26964 29281.5 26289 28762 29181.5 28456.5 28645 27002.5 28151.5 28540 32074.5 30174.5 27528 28406 29642 28292.5 27949 27018.5 31280.5 31143.5 Dodecaprenyl diphosphate 16301 17712.5 16124.5 16541 16916 17262.5 15443.5 17045.5 17559 17839.5 15975.5 16789.5 16110 16197 15553.5 17443 17635.5 17066.5 16404 16277.5 16817 16704 17209.5 15894.5 16402.5 15154 16961 16280 16715 16351 16076.5 17005.5 15853.5 15027.5 15114 15461.5 15489.5 14502 14783.5 15810.5 15478.5 16232.5 16592.5 16149.5 17250.5 16744.5 15987.5 16709 16454 17293 17035.5 17321.5 16303.5 17082 17094.5 15442.5 15744.5 16783 15228.5 16329 15848 16804.5 16744.5 14342.5 15153.5 14908.5 15562.5 15868.5 14608.5 14932.5 16080 14482 14767.5 TG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 17829 20270.5 20720.5 22049 19692.5 19017.5 18316 20465.5 18698 20791.5 19355 18422.5 19026 19567 18283 20247 22428 19140 19235.5 20417 18716 19350.5 20081.5 17314.5 19139.5 17991.5 18735.5 19050.5 20273.5 19027.5 21827.5 19692 17945 17062.5 18451.5 17199 18754 17413.5 17682 16966.5 17887.5 18349 18352.5 17645 19607.5 20326 19114 19101 20407.5 18434 19817.5 20361.5 19443 19742.5 18473 18517.5 16969 18053 17500.5 19055 18784.5 18425.5 20558.5 16759.5 17410 15764 16889.5 17146 15992 17094.5 15140.5 16314.5 16786 TG(22:1(13Z)/19:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 19170.5 18455 17847.5 17124 18362.5 19603 17226.5 18180.5 18704 19348 17542.5 18839 18466 18888 16585.5 19686.5 18316 18551.5 18063 17453.5 17878.5 17150 20303.5 17624 18626.5 16137 19329 18101 18784 17550.5 20877.5 19302.5 18127.5 16375.5 17240.5 17029.5 18510.5 16460 17525 18398 16788.5 17429 18735 18727.5 19305 18741.5 18909 18100.5 18680 18774 18118 18957.5 19588.5 18214 18745 16749 17225 18245.5 16936 19913.5 18246.5 18221.5 19691.5 15058.5 15494.5 15772.5 15823.5 16672 16125 15731 15598 16382 16563 CDP-DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) 21206 20552.5 20200.5 21151 22040.5 23359 19899.5 20875.5 20892.5 20498 20267.5 21834.5 20856 21361.5 18625 21875 21595 22029.5 20303 19904 21181 20541.5 20298 20016 20106.5 20761 22154 19587 21296 20629.5 20593 20342.5 20223.5 19417.5 20261.5 19123 20727 20714.5 19116.5 19409.5 19509 19992 20137.5 20415.5 21178.5 19398.5 20816.5 20762.5 22158.5 20959 21949 20363 21251 21259.5 21501 20298.5 19008.5 19460 20138.5 21611.5 20918.5 20361.5 20510 16884.5 17075.5 16402 16644 17337 16895 16890 17381.5 16882 17051.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name mz delta formula Acrolein 3.90E-05 C3H4O Acetone -8.18E-05 C3H6O Acetamide 3.73E-05 C2H5NO Acetatic acid -0.000161542 C2H4O2 Propanol -4.76E-05 C3H8O 3-Butenenitrile -5.79E-05 C4H5N Butynal 5.09E-06 C4H4O 1-Pyrrolinium -7.80E-05 C4H7N Butynol -0.000200335 C4H6O Acrylamide -0.000219625 C3H5NO Propenoic acid C3:1 -0.000160711 C3H4O2 Butanal -3.86E-05 C4H8O Glyoxylic acid -0.000106658 C2H2O3 2-Propene-1-thiol 0.000268263 C3H6S Glycine -9.75E-05 C2H5NO2 Thioacetic acid -3.84E-05 C2H4OS Glycolate -9.58E-05 C2H4O3 Benzene -0.000123332 C6H6 Pyridine -7.15E-05 C5H5N Sulfurous acid 0.000305243 H2O3S Methanedithiol -0.000862981 CH4S2 2-Methylfuran -8.40E-05 C5H6O Fomepizole -2.40E-05 C4H6N2 (+)-2,3-Dihydro-3-methyl-1H-pyrrole 9.67E-06 C5H9N Hydroxybutynal -6.95E-05 C4H4O2 Methyl propenyl ketone -0.00013782 C5H8O Acetone cyanohydrin -3.05E-05 C4H7NO Succinic aldehyde -0.00018374 C4H6O2 Dehydroalanine -0.000230521 C3H5NO2 Pyruvate -0.00020835 C3H4O3 C4:0 (Butyric acid) -9.87E-05 C4H8O2 Alanine -7.67E-05 C3H7NO2 Lactate -0.000148492 C3H6O3 Cibulins 0.00027521 C3H8OS Glycerol 3.77E-05 C3H8O3 2-Methyl-1-propanethiol -0.000684838 C4H10S Toluene -0.000278925 C7H8 Aniline -0.000196447 C6H7N Aminoacetone 0.000946353 C3H7NO Dimethyl sulfone 0.000696227 C2H6O2S Phenol -0.0001597 C6H6O C3:0 (Propionic acid) 0.0009831 C3H6O2 Methylpyrazine -2.07E-05 C5H6N2 1-Methyl-1,3-cyclohexadiene 0.000108724 C7H10 Hydroxypyridine -7.10E-05 C5H5NO 2,5-Dimethyl-1H-pyrrole -1.11E-05 C6H9N Furfural -7.74E-05 C5H4O2 Cyclohexenone 1.71E-05 C6H8O 1-Cyano-2-hydroxy-3-butene 7.96E-05 C5H7NO 2-Methylthiophene 0.000549925 C5H6S C5:2 -4.81E-05 C5H6O2 Cyclohexanone -3.90E-05 C6H10O 2-Piperidinone 2.39E-05 C5H9NO Valerolactone 0.000407626 C5H8O2 4,5-Dihydro-2-methylthiazole -0.000156986 C4H7NS Homoserine lactone -9.12E-05 C4H7NO2 Pentanamide 9.74E-05 C5H11NO Dihydro-3(2H)-thiophenone 0.000770776 C4H6OS N-Formiminoglycine 0.000714072 C3H6N2O2 3-Methyl-2-butene-1-thiol -0.000723333 C5H10S Pentanoic acid -0.000119497 C5H10O2 Pyruvate oxime 0.000418252 C3H5NO3 (¬±)-2-Methylthiazolidine -0.000858479 C4H9NS Aminobutanoic acid (ABA) 3.32E-05 C4H9NO2 Hydroxypyruvate 4.76E-05 C3H4O4 S-Ethyl thioacetate -0.000288022 C4H8OS Hydroxybutanoic acid -0.000240774 C4H8O3 Isopentyl mercaptan -0.000548922 C5H12S Serine -0.000184803 C3H7NO3 Methylthioglycolic acid -0.0001562 C3H6O2S D-Glyceric acid -1.99E-05 C3H6O4 3-(Methylthio)-1-propanol -0.000750095 C4H10OS 3-Ethylpyridine -3.47E-05 C7H9N Benzyl alcohol -6.16E-05 C7H8O Aminophenol 1.44E-05 C6H7NO Catechol -6.67E-06 C6H6O2 N-Acetylimidazole 0.000705959 C5H6N2O 2,3,5-Trimethylfuran 0.000255323 C7H10O Pyrrole-2-carboxylic acid -0.0001142 C5H5NO2 Cytosine 5.17E-05 C4H5N3O N-Acetyl-2,3-dihydro-1H-pyrrole -0.000136261 C6H9NO Histamine -8.64E-05 C5H9N3 Methylphosphate -9.38E-05 CH5O4P 2-Thiophenecarboxaldehyde -0.000345114 C5H4OS Furoic acid -4.58E-05 C5H4O3 Uracil -6.46E-05 C4H4N2O2 (Z)-4-Heptenal 1.24E-05 C7H12O 2,4-Dimethylthiazole -0.000778196 C5H7NS Pyrroline carboxylic acid 3.25E-06 C5H7NO2 Creatinine 6.60E-05 C4H7N3O Caprolactam -7.62E-05 C6H11NO 2-Furanmethanethiol 0.000135368 C5H6OS 2-Hydroxy-2,4-pentadienoic acid 3.94E-05 C5H6O3 Dihydrouracil 4.40E-05 C4H6N2O2 Delta-Hexanolactone -0.000104443 C6H10O2 Nitrosopiperidine -0.000104919 C5H10N2O Heptanone -2.61E-05 C7H14O Proline -9.83E-05 C5H9NO2 Fumarate 4.27E-05 C4H4O4 Ketovaline -8.52E-05 C5H8O3 1-Isothiocyanatobutane 0.000672355 C5H9NS 2-Methyl-1-methylthio-2-butene -0.000671158 C6H12S Hexanoic acid 8.10E-05 C6H12O2 Aminopentanamide 0.00034927 C5H12N2O Homocysteine thiolactone 0.000508104 C4H7NOS Aspartate semialdehyde 2.08E-05 C4H7NO3 Benzeneacetonitrile 1.84E-05 C8H7N Valine; Betaine 5.81E-05 C5H11NO2 Dihydro-4-mercapto-3(2H)-furanone -0.000155095 C4H6O2S Succinate -4.75E-05 C4H6O4 5-Hydroxypentanoic acid 5.47E-05 C5H10O3 Diisopropyl sulfide -0.000646109 C6H14S 1,2-Diacylglycerol-LD-PI-pool 2.84E-05 C7H5NO Threonine -6.58E-05 C4H9NO3 Mercaptopyruvic acid 0.00024429 C3H4O3S Phenylacetaldehyde 9.12E-05 C8H8O Cys -0.000138927 C3H7NO2S Benzamide 7.56E-05 C7H7NO 3-Mercaptolactate 0.000143284 C3H6O3S 1,3-Dithiane -0.00083843 C4H8S2 Diethyl disulfide -0.000502982 C4H10S2 Benzoate -4.95E-05 C7H6O2 Phenylethyl alcohol 0.000112086 C8H10O Trimethylpyrazine 0.000657468 C7H10N2 Santene 0.000268587 C9H14 Nicotinate -6.93E-05 C6H5NO2 Anisidine -0.000136986 C7H9NO Orcinol -0.000128503 C7H8O2 2,3-Dimethyl-2-cyclohexen-1-one 0.000130757 C8H12O Taurine -3.57E-05 C2H7NO3S 6-Acetyl-1,2,3,4-tetrahydropyridine 0.000555183 C7H11NO 2-Hydroxyethanesulfonate 0.000104556 C2H6O4S Thymine -0.000182254 C5H6N2O2 Sulcatone 8.47E-05 C8H14O 5-Amino-4-imidazole carboxylate 7.29E-05 C4H5N3O2 N-Cyclohexylformamide 0.000268196 C7H13NO I(-) -0.000198064 HI Barbiturate 0.00073369 C4H4N2O3 2-(Methylthio)pyrazine 1.43E-06 C5H6N2S 2-(Methylthiomethyl)furan -0.000501542 C6H8OS Dihydro-4,4-dimethyl-2,3-furandione 6.15E-05 C6H8O3 Dihydrothymine 9.68E-05 C5H8N2O2 Ethyl tiglate 0.000185556 C7H12O2 1-Octanal 0.000426234 C8H16O Cyanuric acid 3.69E-05 C3H3N3O3 Oxoproline -9.12E-05 C5H7NO3 2-Thiophenemethanethiol -0.00057799 C5H6S2 S-Methyl methanesulfinothioate 0.00056481 C2H6OS2 4-Hydroxy-5-methyl-3(2H)-thiophenone -0.000165077 C5H6O2S Fluorouracil (FU) 6.33E-05 C4H3FN2O2 Itaconate 7.67E-05 C5H6O4 S-2-Propenyl propanethioate -0.000697365 C6H10OS 4-Methyl-2-oxopentanoate 0.000111106 C6H10O3 Ethyl isovalerate 0.000147468 C7H14O2 2-Oxosuccinamate 0.000682241 C4H5NO4 Goitrin 0.000307274 C5H7NOS 5-Aminolevulinic acid 0.000208116 C5H9NO3 3-Methylindole 0.000301987 C9H9N (Iso)Leucine -6.84E-05 C6H13NO2 THTC 0.000571937 C5H8O2S Glutarate -0.000142259 C5H8O4 Asparagine 4.88E-05 C4H8N2O3 1-Methylpyrrolo[1,2-a]pyrazine 0.000136159 C8H8N2 D-2-Hydroxyisocaproate 2.78E-05 C6H12O3 Ornithine 0.000219944 C5H12N2O2 Heptane-1-thiol -0.000518881 C7H16S 1-Isothiocyanato-2-(methylthio)ethane 0.000321987 C4H7NS2 Aspartate -6.95E-05 C4H7NO4 Hydroxy-valine 0.000969044 C5H11NO3 Malate 0.000103174 C4H6O5 3,3-Dimethyl-1,2-dithiolane 0.000971574 C5H10S2 S,S-Dimethyl-beta-propiothetin -0.000690329 C5H10O2S Deoxyribose -1.17E-06 C5H10O4 Indan-1-ol 7.50E-05 C9H10O 2-Benzoxazolol 0.000123751 C7H5NO2 1-Pentanesulfenothioic acid -0.000527094 C5H12S2 Hypoxanthine -5.79E-05 C5H4N4O Phenyl acetate 0.000953226 C8H8O2 2-Methylerythritol 0.000125722 C5H12O4 4-Propylphenol 0.001869058 C9H12O Phenelzine 0.000383573 C8H12N2 Anthranilate 0.000284415 C7H7NO2 Tyramine 1.17E-05 C8H11NO Urocanate 0.000221766 C6H6N2O2 3-Methoxybenzyl alcohol 0.000187018 C8H10O2 Isophorone 0.000347394 C9H14O Acetyl-P 3.67E-05 C2H5O5P (3Z,6Z)-3,6-Nonadien-1-ol 0.000263707 C9H16O Histidinol 0.000265989 C6H11N3O Tropine 0.000383415 C8H15NO 4-Oxocyclohexanecarboxylate 0.000548807 C7H10O3 3,4-Diethylthiophene 0.000480311 C8H12S Cycloheptanecarboxylic acid 0.00015803 C8H14O2 2-Methyl-4-heptanone -1.11E-05 C9H18O 5-(2-Hydroxyethyl)-4-methylthiazole -6.69E-05 C6H9NOS 2-Hydroxymethylclavam -0.000107717 C6H9NO3 2-Aminonaphthalene 0.000184835 C10H9N (E)-4-(Trimethylammonio)but-2-enoate 0.000119375 C7H13NO2 2-oxoglutarate(2-) 0.00016379 C5H4O5 2,3-Dimethylmaleate 0.000125382 C6H8O4 trans-4-Hydroxycyclohexanecarboxylate 0.000368651 C7H12O3 4-Amino-1-piperidinecarboxylic acid 0.000102159 C6H12N2O2 Octanoic acid 0.000293797 C8H16O2 2-Oxoglutaramate 0.000123765 C5H7NO4 3-Methyleneoxindole 3.89E-05 C9H7NO 4-Acetamidobutanoate 0.000276214 C6H11NO3 4-Guanidinobutanoate 0.000471924 C5H11N3O2 Oxoglutarate 0.000279134 C5H6O5 2-Methylglutaric acid 0.000286644 C6H10O4 Glutamine 0.000176904 C5H10N2O3 Lysine 0.000144875 C6H14N2O2 Glutamate -7.34E-06 C5H9NO4 Hydroxyglutarate -8.35E-05 C5H8O5 2-Propenyl propyl disulfide 0.0007849 C6H12S2 3-(Methylthio)propyl acetate 0.000716119 C6H12O2S Mevalonate 0.000345557 C6H12O4 4-Methyl-4-(methylthio)-2-pentanone 0.000485165 C7H14OS Cuminaldehyde 0.000708322 C10H12O Methionine 7.64E-05 C5H11NO2S Carbamoyl-Ser -7.11E-05 C4H8N2O4 Asparagusic acid 0.000571433 C4H6O2S2 Tartaric acid 0.000478351 C4H6O6 (¬±)-2-Hydroxy-4-(methylthio)butanoic acid 0.001208138 C5H10O3S Pentose 0.000125104 C5H10O5 Diisopropyl disulfide 0.000993504 C6H14S2 Hydrocinnamic acid 3.52E-05 C9H10O2 2,5-Dimethyl-3-propylpyrazine 0.000884011 C9H14N2 1,2-Benzisothiazol-3(2H)-one -0.001000886 C7H5NOS Guanine 8.82E-05 C5H5N5O Acetaminophen -2.13E-05 C8H9NO2 B-Sulfinyl pyruvate -0.000247023 C3H4O5S 3,5-Dimethyl-1,2,4-trithiolane 0.000621377 C4H8S3 Xanthine 0.000144619 C5H4N4O2 p-Anisic acid 0.000984813 C8H8O3 (-)-trans-Carveol 0.000210625 C10H16O Thiocysteine 0.000265417 C3H7NO2S2 3-Sulfinoalanine 5.80E-05 C3H7NO4S Dopamine 0.000197366 C8H11NO2 N-Acetylhistamine 0.00010835 C7H11N3O psi-Pelletierine 0.00033668 C9H15NO Gentisic acid 0.000237382 C7H6O4 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide 0.000286243 C6H6N2O3 1-(5-Methyl-2-thienyl)-1-propanone -0.000996276 C8H10OS 3-Hydroxyanthranilic acid -0.000548704 C7H7NO3 Hydroxytyrosol 8.86E-05 C8H10O3 C9:2 0.000321978 C9H14O2 Alpha-Terpineol 0.000282142 C10H18O Histidine 7.06E-05 C6H9N3O2 Phosphoglycolic acid -0.000253987 C2H5O6P 5-Hydroxymethyl-4-methyluracil 9.36E-05 C6H8N2O3 2-[(Isopropylthio)methyl]furan -0.000505801 C8H12OS C9:1 0.000340657 C9H16O2 Menthol 0.000204885 C10H20O 1-nitrosonaphthalene 0.000289023 C10H7NO 3-Methylcrotonylglycine 0.000316517 C7H11NO3 7-Isothiocyanato-1-heptene 0.000304831 C8H13NS Dimethyl tetrasulfide 3.13E-05 C2H6S4 Zymonic acid 0.000924292 C6H6O5 Allantoin 0.00010178 C4H6N4O3 Isopropylmaleate 0.000275369 C7H10O4 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione -0.000281422 C6H10N2O3 cis-4-Hydroxycyclohexylacetic acid 0.000296548 C8H14O3 Oenanthic ether 0.000222818 C9H18O2 L-2-Amino-4-methylenepentanedioic acid 8.75E-05 C6H9NO4 2-Methylbutyrylglycine 0.000209612 C7H13NO3 DL-2-Aminooctanoic acid 0.000124885 C8H17NO2 Thiacremonone -0.000179334 C6H8O3S (E)-4-Isothiocyanato-1-(methylthio)-1-butene 0.000377978 C6H9NS2 Oxoadipate -6.91E-05 C6H8O5 6-Methylcoumarin 2.30E-05 C10H8O2 Pimelate 0.000198417 C7H12O4 Ala-Ala -9.86E-05 C6H12N2O3 Propylhydroxypentanoic acid 0.000281029 C8H16O3 Methyl-Lys 0.000336117 C7H16N2O2 Propionylcholine -5.34E-05 C8H18NO2 Formyl-Asp 0.000146999 C5H7NO5 2-Indolecarboxylic acid 0.000173295 C9H7NO2 Aminoadipate 0.000239007 C6H11NO4 Tryptophanol 0.000625517 C10H11NO Umbelliferone 0.000775362 C9H6O3 Erythro-4-hydroxy-L-glutamate(1-) -0.000733188 C5H8NO5 Hydroxyadipate 0.000167018 C6H10O5 7-Mercaptoheptanoic acid 0.000243503 C7H14O2S 1-Phenyl-1-pentanone 0.000830089 C11H14O (S1)-Methoxy-3-heptanethiol -0.000144 C8H18OS Carnitine 0.000295125 C7H15NO3 1,3-Diisopropylbenzene 0.000598503 C12H18 Acesulfame 0.000166272 C4H5NO4S Cis-2-coumarate 0.00119726 C9H7O3 Dihydroxy-methylthiopentanoic acid -0.000313839 C6H10O3S 3-Methyldioxyindole 0.000103356 C9H9NO2 (R)-2-Methylimino-1-phenylpropan-1-ol -0.000358477 C10H13NO Erythro-5-hydroxy-L-lysinium(1+) 0.000668916 C6H15N2O3 Deoxyhexose 0.000227567 C6H12O5 Fenuron 0.000990019 C9H12N2O Triethylene Glycol Monomethyl Ether 0.000901601 C7H16O4 1-(1-Methoxy-1-methylethyl)-4-methylbenzene -1.06E-05 C11H16O 8-Oxoguanine 0.000724239 C5H3N5O2 Acetylcysteine -0.000333495 C5H9NO3S Met-oxide -1.65E-05 C5H11NO3S Methylguanine -0.000712455 C6H7N5O (E)-1,11-Tridecadiene-3,5,7,9-tetrayne 0.000189748 C13H8 Phenylalanine 7.40E-06 C9H11NO2 Phthalate -4.48E-05 C8H6O4 4-Hydroxybenzyl isothiocyanate 0.000993777 C8H7NOS Pentonic acid -0.00023233 C5H10O6 S-Propyl 1-propanesulfinothioate 0.00063607 C6H14OS2 3-(3-Hydroxyphenyl)propanoic acid 0.000457986 C9H10O3 3-(4-Methyl-3-pentenyl)thiophene -0.00054856 C10H14S (-)-Nopol -0.001155207 C11H18O (R)-1,3-Octanediol -1.24E-05 C8H18O2 Homocysteinesulfinic acid 0.000233272 C4H9NO4S Pyridoxal 9.89E-05 C8H9NO3 Ethionamide 0.000920954 C8H10N2S 3-Methoxytyramine 0.000660624 C9H13NO2 Myrtine 0.000764611 C10H17NO Phosphoenolpyruvate -0.000214493 C3H5O6P C10:2 5.22E-07 C10H16O2 10-Undecenal 8.61E-05 C11H20O Cysteic acid 0.000386867 C3H7NO5S Glyphosate 9.09E-05 C3H8NO5P Phosphodimethylethanolamine 0.000307891 C4H12NO4P Pyridoxine 0.000428895 C8H11NO3 Methyl-His 0.000217848 C7H11N3O2 4-Butyl-5-ethylthiazole 0.00099645 C9H15NS Pyridoxaminium(1+) -0.00048164 C8H13N2O2 2,4,6,8-Tridecatetrayne -0.00092626 C13H12 Homoarecoline 0.000204063 C9H15NO2 Glycerone sulfate 0.000226643 C3H6O6S Gallic acid 0.000477415 C7H6O5 Benzyl methyl disulfide 0.001345815 C8H10S2 2-(2-Thienyl)furan -0.000882085 C8H6OS Methyl beta-naphthyl ketone 0.000431705 C12H10O 1,4-Ipomeadiol 0.000116588 C9H14O3 Levetiracetam 2.12E-05 C8H14N2O2 C10:1 0.000237687 C10H18O2 Metronidazole -6.55E-05 C6H9N3O3 2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole 0.000191738 C9H17NS Glycerol 3-phosphate 0.000145424 C3H9O6P Hydantoin-5-propionic acid -0.000408261 C6H8N2O4 3-Acetyl-2,7-naphthyridine 0.000772001 C10H8N2O Glycylproline 3.79E-05 C7H12N2O3 Tetrahydrofurfuryl butyrate 0.000339396 C9H16O3 Decanoic acid (FA10:0) 0.000236883 C10H20O2 2-Quinolinecarboxylic acid 0.000729294 C10H7NO2 Acetyl-Glu-semialdehyde 4.20E-05 C7H11NO4 Acetyl-Leu 0.000517702 C8H15NO3 Indospicine -0.000662245 C7H15N3O2 Phenol sulfate 0.000189008 C6H6O4S Formimino-Glu -0.000277517 C6H10N2O4 Suberic acid 0.000182801 C8H14O4 Arginine 5.58E-05 C6H14N4O2 Acetyl-Asp 0.000253123 C6H9NO5 Calystegin B2 0.000275035 C7H13NO4 Citrulline 0.001059803 C6H13N3O3 Hexuronic acid; Ascorbate 0.000251775 C6H8O6 3-Propylmalate 1.55E-05 C7H12O5 Ala-Ser 0.000103865 C6H12N2O4 Brassicanal A 0.000702004 C9H7NOS 4-Acetyl-2(3H)-benzoxazolone 1.50E-05 C9H7NO3 1-Isothiocyanato-3-phenylpropane -0.000654051 C10H11NS 5-Hydroxytryptophol 0.000759608 C10H11NO2 Nitrosonornicotine 0.000779542 C9H11N3O Anthopleurine 0.001097065 C7H15NO4 Serotonin -0.001081369 C10H12N2O 7-(Methylthio)heptanenitrile -0.000262435 C8H15NS Bethanidine 0.000423246 C10H15N3 3,3''-Thiobispropanoic acid 0.000559378 C6H10O4S Glucono-lactone 0.000385135 C6H10O6 2-Oxo-6-methylthiohexanoic acid 0.000985437 C7H12O3S S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate -0.000974365 C7H10O2S Digitalose 0.000406919 C7H14O5 S-Isopropyl 3-methylbut-2-enethioate -0.000952581 C8H14OS 5-Phenylvaleric acid 0.000254449 C11H14O2 Pseudooxynicotine 0.000437213 C10H14N2O Propofol 0.000418412 C12H18O S-Carboxymethyl-Cys 0.000267716 C5H9NO4S Sulforaphane -0.000319382 C6H11NOS2 1-(Isothiocyanatomethyl)-4-methoxybenzene 0.00035484 C9H9NOS Hippurate 0.000187092 C9H9NO3 Mexiletine 0.000976505 C11H17NO 4-Hydroxyphenylpyruvic acid -0.000722927 C9H8O4 Hexose 0.000408003 C6H12O6 Acamprosate 0.000927957 C5H11NO4S Erucin -0.000431543 C6H11NS2 Tyrosine 0.000104397 C9H11NO3 (Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide 0.001707547 C5H10OS3 Allitridin -0.000564772 C6H10S3 Dipropyl trisulfide -0.000391266 C6H14S3 3-Methyluric acid 4.38E-05 C6H6N4O3 Ethionamide sulphoxide -0.00040792 C8H10N2OS Methomyl 0.00073488 C5H10N2O2S Homovanillic acid 0.000234447 C9H10O4 Geosmin 0.000642714 C12H22O Saccharin 9.19E-05 C7H5NO3S 4-Pyridoxate 0.000285444 C8H9NO4 L-Adrenaline 6.06E-05 C9H13NO3 4-Butyl-5-propylthiazole 0.000922662 C10H17NS Acetyltropine 0.000422169 C10H17NO2 2-methyl-3-(sulfooxy)propanoic acid 0.000714469 C4H8O6S 3,4-Dihydroxymandelate 0.000270319 C8H8O5 (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone -0.000503266 C9H12O2S 5-exo-Hydroxy-1,2-campholide 0.000983607 C10H16O3 N-(3-acetamidopropyl)pyrrolidin-2-one 0.000398096 C9H16N2O2 Citronellyl formate 0.000335632 C11H20O2 Phosphoserine 0.000148872 C3H8NO6P 2-Amino-3-carboxymuconic acid semialdehyde 0.000849222 C7H7NO5 Pseudoecgonine 0.000352071 C9H15NO3 cis- and trans-5-Ethyl-4-methyl-2-(2-butyl)-thiazoline -0.000123887 C10H19NS 4-Bromo-3,5-cyclohexadiene-1,2-dione -0.001522916 C6H3BrO2 Phosphoglycerate 4.01E-05 C3H7O7P Diethyldithiophosphate 0.000908526 C4H11O2PS2 Erinapyrone C -0.00012637 C8H10O5 5-(2-Hydroxyethyl)-4-methylthiazole acetate 0.000912213 C8H11NO2S 1-Methoxy-1H-indole-3-acetonitrile 0.000972534 C11H10N2O 5-(2-Methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid 0.000118017 C9H14O4 Alanyl-Proline 0.000266791 C8H14N2O3 1,2,3,4-Tetrahydro-2-methyl-b-carboline 0.00065939 C12H14N2 3-Oxodecanoic acid 0.000382819 C10H18O3 3-[(3-Methylbutyl)nitrosoamino]-2-butanone 0.000805567 C9H18N2O2 Undecanoic acid 0.000453792 C11H22O2 Amrinone 0.000972069 C10H9N3O 2-Keto-6-acetamidocaproate -9.71E-06 C8H13NO4 N-Heptanoylglycine 0.000221634 C9H17NO3 p-Cresol sulfate -2.29E-05 C7H8O4S Antipyrine 0.001281956 C11H12N2O Azelaic acid 8.35E-06 C9H16O4 Gly-Leu 0.000134442 C8H16N2O3 Lanthionine ketimine -6.82E-05 C6H7NO4S Kynurenic acid 0.000227829 C10H7NO3 Acetyl-Glu 0.000263125 C7H11NO5 3-Indolepropionic acid 0.000698084 C11H11NO2 Bromobenzene-2,3-dihydrodiol -0.000720671 C6H7BrO2 Pyrocatechol sulfate 0.000328634 C6H6O5S 3-Dehydroquinate 0.000160272 C7H10O6 Ethyl 4-(acetylthio)butyrate 0.001168192 C8H14O3S 3,4-Dihydroxyphenylglycol -0.001059708 C8H10O4 6-Hydroxy-1H-indole-3-acetamide 0.000440201 C10H10N2O2 3-Hydroxysuberic acid 0.000380032 C8H14O5 5-Methoxytryptamine 0.000846481 C11H14N2O 5-Hydroxyindoleacetic acid 0.000164497 C10H9NO3 Calystegine C1 0.000809598 C7H13NO5 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine 0.001677998 C8H17NS2 1-Isothiocyanato-4-phenylbutane -0.001692702 C11H13NS (Iso)Citrate 0.000136168 C6H8O7 Quinic acid 0.000293493 C7H12O6 C12:4 0.001193914 C12H16O2 (R)-N-Methylsalsolinol 0.000136922 C11H15NO2 Hexuronate -0.000260526 C6H10O7 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione 0.001077074 C7H6N4O3 trans-Ferulic acid 0.000364001 C10H10O4 (R)-3-Hydroxy-5-phenylpentanoic acid 0.000337147 C11H14O3 Laccarin 0.000925255 C10H14N2O2 4-Hydroxypropofol 0.000561198 C12H18O2 Geranylacetone 0.000330687 C13H22O Salicyluric acid 0.000263109 C9H9NO4 2-hydroxymexiletine 0.000193463 C11H17NO2 L-argininium(1+) -6.34E-06 C6H15N4O2 3-methyl-4-(sulfooxy)but-2-enoic acid 0.000617626 C5H8O6S S-Acetyl dihydroasparagusic acid 0.000317857 C6H10O3S2 4-hydroxy-3-nitrophenylacetate -0.000604542 C8H6NO5 3-Methoxy-4,5-methylenedioxybenzoic acid 0.000187389 C9H8O5 Hexonic acid -0.000619356 C6H12O7 1,3-Dimethyluric acid 0.000718244 C7H8N4O3 Homoveratric acid 0.000517773 C10H12O4 2,6-Dimethoxy-4-propylphenol 0.000109166 C11H16O3 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 0.000596304 C10H16N2O2 Dihydro-5-(2-octenyl)-2(3H)-furanone 0.000412002 C12H20O2 (Z)-4-Dodecenal 0.000276663 C13H24O 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate -0.000499084 C8H7NO5 N-(4-hydroxyphenyl)ethoxycarbothioamide 0.000540593 C9H11NO2S 2-(3-Phenylpropyl)pyridine -3.64E-05 C14H15N Nitrofurazone 0.000268746 C6H6N4O4 1-(Methylthio)propyl propyl disulfide -0.000978905 C7H16S3 Vanillylmandelic acid 0.00040048 C9H10O5 5-Acetylamino-6-amino-3-methyluracil 0.000466598 C7H10N4O3 Metharbital 0.001356038 C9H14N2O3 3-Amino-1-methyl-5H-pyrido[4,3-b]indole -0.000927915 C12H11N3 Tacrine 0.001517414 C13H14N2 (Cyclohexylmethyl)pyrazine -0.000887886 C11H16N2 C12:1 0.000428663 C12H22O2 Clavulanate 0.000385907 C8H9NO5 (S)-Isowillardiine 0.000776415 C7H9N3O4 2-(4-Methyl-5-thiazolyl)ethyl propionate 5.85E-05 C9H13NO2S Mimosine 0.000297927 C8H10N2O4 gamma-Glutamyl-beta-aminopropiononitrile 1.29E-05 C8H13N3O3 4-Vinylphenol sulfate 0.000363167 C8H8O4S Potassium 2-(1''-ethoxy) ethoxypropanoate 0.000218164 C7H13KO4 4-Methoxycinnamic acid 6.64E-05 C10H10O3 Cymarose 0.000218164 C7H14O4 Harmalol 0.000324747 C12H12N2O cis-4-Decenedioic acid -0.000541438 C10H16O4 Hydralazine acetone hydrazone 0.000796162 C11H12N4 (S)-9-Hydroxy-10-undecenoic acid 5.29E-05 C11H20O3 (S)-gamma-Calacorene -0.000693493 C15H20 (3Z,6Z,9Z)-3,6,9-Dodecatrien-1-ol 0.000449307 C12H20O Dodecanoic acid (FA12:0) 0.000235768 C12H24O2 Sulfo-Cys -0.000130638 C3H7NO5S2 (alpha-keto-dimethyl-delta-N,N-Dimethylguanidynol) valeric acid -0.000699381 C8H15N3O3 Capryloylglycine 4.62E-05 C10H19NO3 4-ethylphenylsulfate 0.000515348 C8H10O4S Sebacic acid 0.000183027 C10H18O4 Alanyl-Isoleucine 0.000569759 C9H18N2O3 3-Hydroxynonyl acetate -0.000390132 C11H22O3 Alanyl-Asparagine -4.73E-05 C7H13N3O4 Tryptophanamide 0.001013769 C11H13N3O L-Acetylcarnitine 0.000149488 C9H17NO4 O-methoxycatechol-O-sulphate 0.000198932 C7H8O5S Daucic acid 0.000485332 C7H8O7 Polystyrene sulfonate -0.000874168 C8H8O3S 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one -0.000453388 C8H12O6 Levamisole 0.000257598 C11H12N2S Tryptophan 0.000299613 C11H12N2O2 Serinyl-Valine 0.000742386 C8H16N2O4 Bufotenin -0.00018423 C12H16N2O (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 0.000343769 C10H20O4 Lipoamide 0.001365937 C8H15NOS2 2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine -0.000570163 C6H9N5O2 Indolelactic acid 0.000436983 C11H11NO3 N-Methylcalystegine C1 0.000413333 C8H15NO5 Pantothenol 0.000312591 C9H19NO4 5-Sulfoxymethylfurfural 0.000191742 C6H6O6S 2-Methylcitric acid 0.000688289 C7H10O7 Diethyl tartrate 0.00082632 C8H14O6 Serinyl-Threonine -3.05E-05 C7H14N2O5 Ibuprofen 0.000444536 C13H18O2 Agrocybenine 0.000619182 C12H18N2O 4-(1,1,3,3-Tetramethylbutyl)-phenol 0.000409019 C14H22O 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 0.000197619 C10H9NO4 Acetyl-Phe 0.000895271 C11H13NO3 Arenaine 0.000558731 C11H17N3O Methyl 5-(1-Propynyl)-2-thiophenepropanoate -0.000676201 C11H12O2S (R)-2-Benzylsuccinate 0.000820191 C11H12O4 (Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne -0.000539309 C12H12S Ethyl beta-D-glucopyranoside 4.81E-05 C8H16O6 Isoelemicin 0.000529506 C12H16O3 Pilocarpine 0.000629061 C11H16N2O2 5S,6S-epoxy-15R-hydroxy-ETE -0.000880833 C9H20O5 Eremopetasinorol 0.000454847 C13H20O2 Hydroxyphenylacetylglycine -0.001210531 C10H11NO4 1-Isothiocyanato-6-(methylthio)hexane 0.000800669 C8H15NS2 3-Methyl-9H-carbazole-9-carboxaldehyde 0.000110569 C14H11NO 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol 0.00031843 C10H15N3O2 Labienoxime 0.000390161 C13H23NO Galactaric acid -0.000613806 C6H10O8 Vanilpyruvic acid 0.0005422 C10H10O5 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid -9.28E-06 C9H10N2O4 Aminofurantoin 0.000461792 C8H8N4O3 Sedoheptulose -0.00062473 C7H14O7 1,3,7-Trimethyluric acid 0.00071287 C8H10N4O3 Jasmonic acid 0.000331727 C12H18O3 L,L-Cyclo(leucylprolyl) 0.000189119 C11H18N2O2 C13:2 0.000424065 C13H22O2 Tetradec-2-enal 0.000578267 C14H26O Milrinone 0.001049544 C12H9N3O Varenicline 0.001120757 C13H13N3 Methoxamine 0.000693607 C11H17NO3 Zonisamide -0.000118394 C8H8N2O3S D-Glycero-D-galacto-heptitol -0.000957522 C7H16O7 Glycyl-Histidine 0.000380078 C8H12N4O3 2-Ethyl-1-hexanol sulfate 0.000167095 C8H18O4S L-prolyl-L-proline 0.000673037 C10H16N2O3 Cucurbic acid 0.000322422 C12H20O3 1,4''-Bipiperidine-1''-carboxylic acid 0.000158518 C11H20N2O2 10-Undecenyl acetate 0.000526393 C13H24O2 2-Tetradecanone 0.000377747 C14H28O Indoxyl sulfate 0.000254116 C8H7NO4S 2-(4-Methyl-5-thiazolyl)ethyl butanoate 0.000865318 C10H15NO2S {[(2E)-3-phenylprop-2-en-1-yl]oxy}sulfonic acid 0.00035714 C9H10O4S 1-Methyl-3-(2-thiazolyl)-1H-indole -0.00176619 C12H10N2S Harmaline 0.001721099 C13H14N2O Tocainide -0.000684201 C11H16N2O 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid 0.000491021 C11H18O4 Dethiobiotin 0.000106908 C10H18N2O3 C13:0 0.000235798 C13H26O2 Glycerylphosphorylethanolamine 0.000287673 C5H14NO6P Amifostine 0.000778597 C5H15N2O3PS Propenoylcarnitine 0.000497071 C10H17NO4 (5-ethenyl-2-hydroxyphenyl)oxidanesulfonic acid -0.001576071 C8H8O5S Prolyl-Threonine -1.24E-05 C9H16N2O4 Undecanedioic acid -3.01E-05 C11H20O4 Valyl-Valine 0.000413335 C10H20N2O3 N-a-Acetylcitrulline 0.000392971 C8H15N3O4 Propionylcarnitine 0.000804185 C10H19NO4 5-Ethyl-4-methyl-2-pentylthiazole -0.000555315 C11H19NS Gamma-glutamyl-L-putrescine -0.000658747 C9H19N3O3 5-Sulfosalicylic acid 0.000317368 C7H6O6S Tyrosol 4-sulfate 0.000283199 C8H10O5S Triacetin 0.000899419 C9H14O6 4-[(2-Furanylmethyl)thio]-2-pentanone -0.000460081 C10H14O2S Meprobamate 0.000139694 C9H18N2O4 5-Methoxydimethyltryptamine -0.000176617 C13H18N2O N-Deschlorobenzoyl indomethacin 0.001202525 C12H13NO3 Pantothenic acid 0.000387913 C9H17NO5 Cevimeline -0.000971587 C10H17NOS 1-Propenyl 1-(1-propenylthio)propyl disulfide 0.000305073 C9H16S3 N-Acetyl-S-(N-methylcarbamoyl)cysteine -0.000877984 C7H12N2O4S Alanyl-Methionine 0.00041014 C8H16N2O3S Prilocaine 0.001228577 C13H20N2O Nootkatol 0.000514458 C15H24O N-Acetylgalactosamine -0.000147405 C8H15NO6 Metaxalone 0.000971655 C12H15NO3 Procarbazine -0.000406008 C12H19N3O 1-(1-Propenylthio)propyl propyl disulfide 0.001552109 C9H18S3 Harmalan 0.000419909 C12H12N2 Homoaconitate -0.001544191 C8H10O6 Ethyl glucuronide 0.000387533 C8H14O7 Monoisobutyl phthalic acid 0.000423101 C12H14O4 Glycyl-Phenylalanine 0.000412516 C11H14N2O3 Rishitin 0.000607216 C14H22O2 Farnesol 0.000864651 C15H26O 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 0.000155286 C10H13N3O3 2''-Deoxysepiapterin 0.000867572 C9H11N5O2 N-Methoxy-1-vinyl-beta-carboline -0.000616443 C14H12N2O Butalbital 0.000388784 C11H16N2O3 Isopropyl beta-D-glucoside 0.000216062 C9H18O6 Epoxyeremopetasinorol 0.000409306 C13H20O3 5,8-Tetradecadienoic acid 0.000492563 C14H24O2 5,10-Pentadecadien-1-ol 0.000603893 C15H28O Nnal-N-oxide 0.000611764 C10H15N3O3 Chorismate -0.000206183 C10H10O6 3,4,5-Trimethoxyphenyl acetate 0.000598516 C11H14O5 Allixin 0.000495803 C12H18O4 Pentobarbital 0.00054476 C11H18N2O3 Methyl dihydrojasmonate 0.000985899 C13H22O3 C14:1 0.000323554 C14H26O2 Pentadecanal 0.000421053 C15H30O 5-(2''-Carboxyethyl)-4,6-Dihydroxypicolinate 0.000144529 C9H9NO6 Lansine -0.001535661 C13H9NO3 N-Propionylmethionine -0.000570261 C8H15NO3S Orthoperiodic acid 0.000762583 H5IO6 {4-[(1E)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid 9.05E-05 C9H8O5S Urolithin A -0.001515111 C13H8O4 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoic acid -0.000372311 C10H8O5 {[(2E)-2-methyl-3-phenylprop-2-en-1-yl]oxy}sulfonic acid 0.001855589 C10H12O4S 2-(2,3,5-trihydroxy-4-methoxyphenyl)propanoic acid 0.000828755 C10H12O6 Deoxyuridine 0.000471661 C9H12N2O5 Prolylhydroxyproline 0.000709256 C10H16N2O4 Traumatic acid 0.000111068 C12H20O4 Isoleucylproline 0.00010061 C11H20N2O3 C14:0 0.00039543 C14H28O2 Asparaginyl-Proline -0.000939175 C9H15N3O4 Di-2-thienyl disulfide -0.000492205 C8H6S4 Pentose P 0.000301537 C5H11O8P 3,3''-Dithiobis[4,5-dihydro-2-methylfuran] 0.000608684 C10H14O2S2 Thymol Sulfate 0.000168601 C10H14O4S (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid -3.26E-05 C13H14N2O2 Propyl propane thiosulfonate -1.46E-06 C11H16O5 Dicyclohexyl disulfide 0.00093688 C12H22S2 Hydroxyprolyl-Valine 7.07E-05 C10H18N2O4 Dodecanedioic acid 0.000237607 C12H22O4 Isoleucyl-Valine -8.54E-05 C11H22N2O3 Paracetamol sulfate 3.77E-05 C8H9NO5S Isocarboxazid 0.000385751 C12H13N3O2 Isovalerylglutamic acid 0.00034559 C10H17NO5 Asparaginyl-Valine 0.000630671 C9H17N3O4 Pramipexole -0.000728829 C10H17N3S Arginyl-Glycine 0.002009712 C8H17N5O3 Isobutyryl-L-carnitine -0.000880001 C11H21NO4 2,4-Dihydroxyacetophenone 5-sulfate 0.000335635 C8H8O6S Chrycolide -0.001105875 C12H8O3S Acetyl citrate 0.001396425 C8H8O8 (2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein -0.000848116 C13H12O2S N2-Succinyl-L-ornithine 0.001642579 C9H16N2O5 Melatonin -0.000851345 C13H16N2O2 Spermic acid 2 0.000523862 C10H20N2O4 6-Phenylundecane -0.000212652 C17H28 Dopamine 4-sulfate 0.000493995 C8H11NO5S Asparaginyl-Threonine 0.000143105 C8H15N3O5 3-(4-hydroxyphenyl)-N-(4-oxobutyl)prop-2-enimidic acid 0.000362111 C13H15NO3 Hydroxypropionylcarnitine 0.000132926 C10H19NO5 4-hydroxy-3-(sulfooxy)benzoic acid -1.43E-05 C7H6O7S p-Chlorobenzene sulfonyl urea -0.000432753 C7H7ClN2O3S (4-ethyl-2,6-dihydroxyphenyl)oxidanesulfonic acid 0.000227636 C8H10O6S Ajoene 0.001096036 C9H14OS3 7-Acetoxy-6-methoxycoumarin -0.000543022 C12H10O5 2-hydroxy-3-(2,4,5-trihydroxyphenyl)propanoic acid 0.000599778 C9H10O6 Cysteinyl-Hydroxyproline -0.000302075 C8H14N2O4S (2Z,4''Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene 0.000106729 C13H14O2S Casimiroin 0.000661112 C12H11NO4 Valerenic acid 0.000351741 C15H22O2 3-Oxo-carbofuran -0.001465091 C12H13NO4 Kinetin 0.001015309 C10H9N5O 6-(acetyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -7.85E-05 C8H12O8 Ethyl vanillin isobutyrate -0.001898989 C13H16O4 Hexobarbital 0.000212792 C12H16N2O3 Capsidiol 0.000363935 C15H24O2 3-(5,6,6-Trimethylbicyclo[2.2.1]hept-1-yl)cyclohexanol 0.001339737 C16H28O Tetradecanol -0.001065563 C14H30O N-(1-Deoxy-1-fructosyl)glycine -4.71E-05 C8H15NO7 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid 0.000821349 C9H19NO2S2 Salsoline-1-carboxylate 0.000589943 C12H15NO4 3,4,5-trihydroxy-6-(2-hydroxyethoxy)oxane-2-carboxylic acid 7.13E-05 C8H14O8 3,4,5-Trimethoxycinnamic acid -0.001509488 C12H14O5 Ecgoninium Methyl Ester(1+) -0.001082788 C10H18NO3 15(R)-hydroperoxy-EPE 0.000249625 C8H18N2O4S Cinnamyl benzoate 0.000901725 C16H14O2 Geranyl acetoacetate 0.00071957 C14H22O3 Geranyl 3-methylbutanoate 0.000101655 C15H26O2 3-Methylcyclopentadecanone 0.001031011 C16H30O S-Phenylmercapturic acid -0.0016068 C11H13NO3S Alanyl-Glutamate 0.0011704 C8H13N2O5 9-Carboxymethoxymethylguanine 0.0022331 C8H9N5O4 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid 0.000735421 C11H13NO5 Dihydrobiopterin 0.000306718 C9H13N5O3 3-(3,4,5-Trimethoxyphenyl)propanoic acid 3.52E-05 C12H16O5 Anserine 0.00075437 C10H16N4O3 Pirbuterol 0.00057144 C12H20N2O3 C15:1 0.000595063 C15H28O2 Palmitaldehyde 0.000470085 C16H32O 3-Mercaptolactate-cysteine disulfide -0.000260479 C6H11NO5S2 Mefenamic acid 0.000446296 C15H15NO2 Inositol cyclic phosphate 8.62E-05 C6H11O8P Benzoyl peroxide -1.61E-05 C14H10O4 Thymidine -0.000101065 C10H14N2O5 3-Oxotetradecanoic acid 0.000326146 C14H26O3 C15:0 0.000182352 C15H30O2 Lysyl-Proline 0.000170203 C11H21N3O3 N-Undecanoylglycine 0.000562748 C13H25NO3 4-phenylbutanic acid-O-sulphate 0.000288411 C10H12O5S Uridine 0.000101021 C9H12N2O6 Carbidopa 0.001156609 C10H16N2O5 Etomidate 0.000370519 C14H16N2O2 Polyethylene, oxidized 0.000255219 C12H20O5 1,11-Undecanedicarboxylic acid 0.00116181 C13H24O4 Chalciporone -0.00075593 C16H21NO Isoleucyl-Isoleucine 0.000317552 C12H24N2O3 4-Acetyl-6-tert-butyl-1,1-dimethylindane 3.36E-05 C17H24O Lamivudine sulfoxide -0.001564528 C8H11N3O4S 5''-Deoxy-5-fluorocytidine 0.000737273 C9H12FN3O4 OR-1896 0.000427029 C13H15N3O2 Lysyl-Valine -0.00053121 C11H23N3O3 Dimethylallylpyrophosphate 3.99E-05 C5H12O7P2 3-[3-(Sulfooxy)phenyl]propanoic acid 0.000224642 C9H10O6S Isopimpinellin 1.66E-05 C13H10O5 Dibenzyl disulfide 0.000884955 C14H14S2 L-beta-aspartyl-L-leucine 9.95E-06 C10H18N2O5 Lenticin 0.000700274 C14H18N2O2 3-Hydroxydodecanedioic acid 0.000135216 C12H22O5 2-Hydroxyacetaminophen sulfate -0.000123867 C8H9NO6S Malonylcarnitine 0.000369866 C10H17NO6 Glutaminylthreonine -0.001217114 C9H17N3O5 Methionyl-Valine -0.000136069 C10H20N2O3S C16:4 0.001077103 C16H24O2 2-{[hydroxy(4-methoxy-1-benzofuran-5-yl)methylidene]amino}acetic acid 0.001451367 C12H11NO5 S-Acetyldihydrolipoamide -0.000985391 C10H19NO2S2 Epinastine 0.000571292 C16H15N3 2-Pentanamido-3-phenylpropanoic acid 0.000344726 C14H19NO3 3,5-dihydroxy-4-(sulfooxy)benzoic acid 0.000595571 C7H6O8S 3,4-Dihydroxyphenylglycol O-sulfate 0.000834774 C8H10O7S Methionyl-Threonine -0.000342308 C9H18N2O4S Heptabarbital -0.000102032 C13H18N2O3 Gemfibrozil 0.000510623 C15H22O3 C16:3 0.000270089 C16H26O2 N1,N8-Diacetylspermidine 7.03E-05 C11H24N3O2 (Z)-9-Cycloheptadecen-1-one 0.000486623 C17H30O Deoxyadenosine 6.82E-05 C10H13N5O3 Deoxyinosine 0.000279945 C10H12N4O4 3''-Hydroxyhexobarbital 0.001766165 C12H16N2O4 7-Aminonitrazepam -0.000416494 C15H13N3O Histidinyl-Proline 0.000265371 C11H16N4O3 2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione 0.000178899 C14H20O4 1-Hydroxyepiacorone 0.000976747 C15H24O3 C16:2 0.000128781 C16H28O2 13-Heptadecyn-1-ol 0.000703398 C17H32O Sulfamethoxazole 0.000413227 C10H11N3O3S N-Acetylvanilalanine -0.000904764 C12H15NO5 Hirsutin 0.001106436 C10H19NOS2 L-Agaridoxin -0.000477963 C11H14N2O5 L-beta-aspartyl-L-threonine 0.000664837 C8H14N2O6 Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate 0.000313076 C13H18O5 Homoanserine 0.000150349 C11H18N4O3 8-Hydroxy-4(6)-lactarene-5,14-diol -6.01E-06 C15H26O3 Hypogeic acid -8.74E-05 C16H30O2 N-Methylschinifoline -0.000786426 C16H17NO2 Pandamarilactam 3x 0.000356374 C13H17NO3 Ascorbic acid-2-sulfate 0.000248141 C6H8O9S [(3-methyl-2-oxo-4-phenylbut-3-en-1-yl)oxy]sulfonic acid -0.000228299 C11H12O5S 3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid 9.12E-05 C12H16O6 2-(3-Carboxy-3-aminopropyl)-L-histidine -0.000671771 C10H16N4O4 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 0.000125577 C13H20O5 5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid 0.000222397 C14H24O4 Ipomeatetrahydrofuran -0.000601981 C15H28O3 Tolmetin 0.000698956 C15H15NO3 1-(2,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one 0.001998216 C15H14O4 Hexose P 1.38E-05 C6H13O9P L-Cystine 0.000371914 C6H12N2O4S2 Vidarabine 0.000102274 C10H13N5O4 (2Z)-3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)-2-hydroxyprop-2-enoic acid -0.001385461 C12H12O7 5,7-dihydroxy-3-(3-hydroxyphenyl)-4H-chromen-4-one 0.000563476 C15H10O5 8-Oxohexadecanoic acid 0.00024026 C16H30O3 7(14)-Bisabolene-2,3,10,11-tetrol 8.88E-05 C15H28O4 N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole -0.000846463 C14H18N2O4 gamma-L-Glutamyl-L-pipecolic acid 0.000296337 C11H18N2O5 keratan sulfate I -0.000186504 C15H22N2O3 Alpha-Linolenic acid 6.07E-05 C18H30O2 3-Eicosyne 0.000408816 C20H38 Asparaginyl-Phenylalanine -0.000182321 C13H17N3O4 N-(1-Deoxy-1-fructosyl)valine 3.07E-06 C11H21NO7 1-Methoxyspirobrassinin 0.001396241 C12H12N2O2S2 Tyrosyl-Valine 0.000123348 C14H20N2O4 C18:2 -6.44E-05 C18H32O2 N-(1-Deoxy-1-fructosyl)threonine 0.000428167 C10H19NO8 Levosimendan -0.00082207 C14H12N6O 5-Hydroxy-4-methoxy-6-canthinone 3-N-oxide 0.001812192 C15H10N2O4 Arabinopyranobiose 0.000100991 C10H18O9 Octyl gallate 0.000214423 C15H22O5 Miltirone -0.002015726 C19H22O2 Lactapiperanol C 0.000943181 C16H26O4 Guanosine 0.000136854 C10H13N5O5 Oxtriphylline 0.000302332 C12H21N5O3 Xanthosine -0.000182361 C10H12N4O6 2-Phenylethyl beta-D-glucopyranoside 0.001307774 C14H20O6 N-Phenylacetylphenylalanine -0.000582037 C17H17NO3 Retinal 0.001126931 C20H28O Avocadyne -0.000960278 C17H32O3 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine 0.001034361 C6H12N3O8P 3,5,7-trihydroxy-2-(3-methoxyphenyl)-1λ⁴-chromen-1-ylium -2.27E-05 C16H13O5 Glycylprolylhydroxyproline 0.000544081 C12H19N3O5 Myristoylglycine -0.000131242 C16H31NO3 4''-Hydroxy-5,7-dimethoxyflavan 0.000175963 C17H18O4 Hexadecanedioic acid 0.000506124 C16H30O4 Tenofovir -0.000990708 C9H14N5O4P Citrusinine II 4.14E-05 C15H13NO5 Arginyl-Isoleucine 0.000271666 C12H25N5O3 Hydroxyanigorufone 0.000962121 C19H12O3 6-Hydroxypentadecanedioic acid 0.00019798 C15H28O5 Dehydroepiandrosterone 0.000355648 C19H28O2 (S)-10,16-Dihydroxyhexadecanoic acid 0.000646992 C16H32O4 N-Succinyl-2-amino-6-ketopimelate 0.00064544 C11H15NO8 Ophthalmic acid -0.000673597 C11H19N3O6 3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid 0.000966524 C10H10O8S 5-(4-Acetoxy-3-oxo-1-butynyl)-2,2''-bithiophene -0.001535776 C14H10O3S2 Sedoheptulose P -0.000157237 C7H15O10P 1-[4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indol-4-yl]-2-propanone 9.79E-05 C14H14N2OS2 5,6-Dihydro-11-methoxyyangonin 0.001195715 C16H18O5 1-Octen-3-yl glucoside 0.000159531 C14H26O6 Succinylcholine -0.001196491 C14H30N2O4 [2-hydroxy-5-(2-hydroxy-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid -1.15E-05 C10H12O8S S-methylazathioprine -0.001048514 C10H10N7O2S (2S,4S)-Monatin 0.000787729 C14H16N2O5 Osmundalin 0.000562419 C12H18O8 11,12-Dimethoxydihydrokawain -0.000336872 C16H20O5 (S)-3-Octanol glucoside 0.000390293 C14H28O6 (2''E,4''Z,7''Z,8E)-Colnelenic acid 0.000362306 C18H28O3 3b,17b-Dihydroxyetiocholane 0.000870057 C19H32O2 Galactosyl 4-hydroxyproline 8.94E-05 C11H19NO8 N-(1-Deoxy-1-fructosyl)leucine 1.15E-05 C12H23NO7 Lysyl-Phenylalanine -8.95E-05 C15H23N3O3 4-[(2,4-Dihydroxyphenyl)azo]benzenesulfonic acid -0.001828339 C12H10N2O5S gamma-Glutamylphenylalanine 0.001042912 C14H18N2O5 Ethyl (S)-3-hydroxybutyrate glucoside -0.000898072 C12H22O8 Isoleucyl-Tyrosine 0.000285888 C15H22N2O4 Gingerol -0.001386403 C17H26O4 9-Decenoylcholine -0.000959703 C15H30NO2 13-OxoODE 0.000190911 C18H30O3 Phytal 0.000209542 C20H38O N4-Acetylsulfamethoxazole 0.000155278 C12H13N3O4S N-Methoxyspirobrassinol methyl ether -0.000315356 C13H16N2O2S2 Demethoxyegonol 0.000157427 C18H16O4 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 0.000727801 C16H24O5 Tanacetol B 0.00082636 C17H28O4 13S-hydroxyoctadecadienoic acid 0.000199681 C18H32O3 Nonadeca-10(Z)-enoic acid 0.000368868 C19H36O2 Hydrochlorothiazide 2.13E-05 C7H8ClN3O4S2 L-Menthone 1,2-glycerol ketal -0.002063118 C16H15N3OS 2-(4-Methyl-5-thiazolyl)ethyl decanoate -9.75E-05 C16H27NO2S 7C-aglycone 4.41E-05 C18H18O4 Toxin T2 tetrol 1.10E-06 C15H22O6 Artemether 0.000901725 C16H26O5 3-Oxooctadecanoic acid 0.000211431 C18H34O3 [Nitrilotris(methylene)]trisphosphonic acid -0.001972886 C3H12NO9P3 Imipenem -0.001242176 C12H17N3O4S Graveolinine 0.000552724 C17H13NO3 Tazobactam 0.000317544 C10H12N4O5S Promazine 5-sulfoxide 0.000371183 C17H20N2OS MG(0:0/14:1(9Z)/0:0) -0.000548625 C17H32O4 (R)-3-Hydroxy-Octadecanoic acid 0.00016218 C18H36O3 Acetylglucosamine P 0.00090777 C8H16NO9P Glycerol tributanoate 3.64E-05 C15H26O6 xi-7-Hydroxyhexadecanedioic acid 0.000761216 C16H30O5 Eicosapentaenoic acid 0.000445325 C20H30O2 MG(0:0/14:0/0:0) 0.000431183 C17H34O4 N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine 0.000127598 C12H21N3O6 Tryptophyl-Valine 0.00045262 C16H21N3O3 3a,16b-Dihydroxyandrostenone 0.001073188 C19H28O3 Arachidonic acid -7.27E-05 C20H32O2 2''-deoxycytidine 3''-monophosphate 0.000115872 C9H12N3O7P Ascorbigen 0.000602161 C15H15NO6 Entacapone -0.000780784 C14H15N3O5 N4-Acetylcytidine 0.000362016 C11H15N3O6 Zanthodioline -0.000202727 C16H19NO5 Zaleplon 0.001134873 C17H15N5O Uridine 2'',3''-cyclic phosphate -2.05E-05 C9H11N2O8P 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate -0.001215991 C11H14O8S Starch acetate 0.000655495 C12H18O9 1-(beta-D-Glucopyranosyloxy)-3-octanone 1.58E-05 C14H26O7 5-Androstene-3b,16b,17a-triol 0.000932921 C19H30O3 8,11,14-Eicosatrienoic acid 0.000303117 C20H34O2 dCMP -0.000120605 C9H14N3O7P Glutathione -0.000295752 C10H17N3O6S Hallacridone 0.000356348 C18H13NO4 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 0.000426879 C12H24N2O7 (R)-1-O-b-D-glucopyranosyl-1,3-octanediol -0.00041736 C14H28O7 Methylgingerol 0.000306588 C18H28O4 Oxybuprocaine 0.00065958 C17H28N2O3 Eicosadienoic acid 0.000248186 C20H36O2 N-Acetylneuraminic acid 1.53E-05 C11H19NO9 Lysyl-Tyrosine 0.000173083 C15H23N3O4 De-O-methylsterigmatocystin -0.000578797 C17H10O6 6-[2-carboxy-2-(hydroxymethyl)-2-methylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -3.71E-05 C11H18O10 Artocarbene 0.000968292 C19H18O4 Sinapine -0.000785665 C16H24NO5 12(13)Ep-9-KODE 0.000131102 C18H30O4 C20:1 5.31E-05 C20H38O2 Taxiphyllin -0.000477641 C14H17NO7 1,7-Dimethylguanosine 0.001921605 C12H17N5O5 Arginyl-Aspartate -0.000483695 C10H19N5O5 Arginyl-Histidine 0.000433544 C12H21N7O3 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine -0.001251749 C8H15N3O8P Phenylalanylphenylalanine -3.22E-05 C18H20N2O3 N-Undecylbenzenesulfonic acid -0.00017479 C17H28O3S 13-L-Hydroperoxylinoleic acid 5.85E-05 C18H32O4 3D,7D,11D-Phytanic acid 0.000117568 C20H40O2 (-)-3,4,9-Trimethoxypterocarpan -0.000226865 C18H18O5 Cyclocalopin F 0.000915935 C15H18O6 Menadiol dibutyrate 0.001257854 C19H22O4 (-)-trans-Carveol glucoside 0.000683158 C16H26O6 Rhazidigenine Nb-oxide 0.000590543 C19H26N2O2 Octadecanedioic acid 0.000108005 C18H34O4 Val-Val-Val -7.97E-05 C15H29N3O4 2-Undecyl-4(1H)-quinolinone N-oxide -0.000631262 C20H28NO2 Isorhamnetin -0.001102992 C16H12O7 Caffeoylmalic acid 3.98E-05 C13H12O8 (R)-4''-phosphonatopantothenate(3-) 0.000350308 C9H15NO8P Verimol B -0.000608715 C18H20O5 Deoxynivalenol 0.000534085 C15H20O6 MG(0:0/15:0/0:0) 5.98E-05 C18H36O4 Norsanguinarine 0.000745751 C19H11NO4 Isoleucyl-Tryptophan 0.000993067 C17H23N3O3 Nateglinide -0.000675088 C19H27NO3 Asparaginyl-Tryptophan 0.001146456 C15H18N4O4 4''-N-desmethylolanzapine -0.000213044 C16H18N4S L-Citronellol glucoside 0.000290698 C16H30O6 Leukotriene A4 0.000206383 C20H30O3 {2-hydroxy-5-[(2E)-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid -0.000576117 C15H12O6S Valproic acid glucuronide 2.54E-06 C14H24O8 QH2 0.000203212 (C5H8)nC14H20O4 5,6-Epoxy-8,11,14-eicosatrienoic acid 1.90E-06 C20H32O3 Arginyl-Phenylalanine 0.000135692 C15H23N5O3 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid -0.001143433 C14H10O9 Butyl (S)-3-hydroxybutyrate glucoside 0.00071146 C14H26O8 (S)-[8]-Gingerol 8.31E-05 C19H30O4 CMP -0.000148463 C9H14N3O8P Gliclazide 2.81E-05 C15H21N3O3S Linoleoyl ethanolamide 0.000255207 C20H37NO2 UMP -0.000165759 C9H13N2O9P Galactosylhydroxylysine -0.000779411 C12H24N2O8 Valaciclovir 0.000558189 C13H20N6O4 Lactapiperanol D 0.000507346 C18H28O5 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one 0.000934152 C19H32O4 C21:1 0.000198345 C21H40O2 Avenanthramide L -0.000213397 C18H15NO5 2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin -4.66E-05 C12H23NO9 DHAP(10:0) -0.00016773 C13H25O7P Ergonovine -0.001910361 C19H23N3O2 Procyclidine -0.000141061 C19H29NO 10-Nitrolinoleic acid 4.43E-05 C18H31NO4 N-Oleoylethanolamine 0.000226274 C20H39NO2 2-Dodecylbenzenesulfonic acid 4.75E-05 C18H30O3S (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 0.000571017 C18H30O5 1-Acetoxy-2-hydroxy-16-heptadecen-4-one 0.000588302 C19H34O4 Homophytanic acid 9.32E-05 C21H42O2 Acetaminophen glucuronide -4.05E-05 C14H17NO8 N-(1-Deoxy-1-fructosyl)phenylalanine 0.000740728 C15H21NO7 Phenylalanyl-Tyrosine -0.000355393 C18H20N2O4 Methotrimeprazine -3.17E-05 C19H24N2OS N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 0.000364261 C18H21N3O3 Corchorifatty acid F 0.00012267 C18H32O5 C22:6 -2.54E-05 C22H32O2 Polyoxyethylene 40 monostearate 0.000241316 C20H40O3 Mecarbam -0.000532076 C10H20NO5PS2 Cyclic AMP -6.29E-05 C10H12N5O6P Hydroxyethylpromethazine -0.000179156 C19H25N2OS 6-Keto-decanoylcarnitine 0.000982342 C17H31NO5 Furosemide 0.000118719 C12H11ClN2O5S Blighinone -0.000554778 C16H10O8 3,7-Dimethylquercetin -0.000152777 C17H14O7 Mono-trans-p-coumaroylmesotartaric acid 0.000990023 C14H14O8 Aflatoxin B1 dialcohol 6.38E-05 C18H18O6 9,10,13-TriHOME 4.32E-05 C18H34O5 C22:5 0.000464266 C22H34O2 dAMP -0.000612411 C10H14N5O6P 5''-O-Desmethyl omeprazole -0.000129653 C16H17N3O3S Nizatidine -0.000189512 C12H21N5O2S2 (±)-threo-1-(p-Hydroxyphenyl)propylene glycol 4''-glucoside 0.000771175 C15H22O8 Ciprofloxacin -0.000849802 C17H18FN3O3 E-10-Hydroxyamitriptyline -0.000223302 C20H23NO Marimastat -0.000169726 C15H29N3O5 Tryptophyl-Glutamate -0.000982498 C16H18N3O5 3,3''-Dihydroxy-4'',5,7-trimethoxyflavan 0.000360102 C18H20O6 7-Hydroxyterpineol 8-glucoside 0.000121694 C16H28O7 Carnosic acid 0.00017342 C20H28O4 9,10,13-Trihydroxystearic acid -2.29E-05 C18H36O5 C22:4 0.00018519 C22H36O2 gamma-Glutamyltryptophan 0.001796159 C16H19N3O5 Nivalenol -0.00016736 C15H20O7 [3-(7-hydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid -4.84E-05 C15H10O7S [2-(benzoyloxy)-5-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid 0.001347928 C16H14O6S Laccaic acid D -0.000879972 C16H10O7 1-(sn-Glycero-3-phospho)-1D-myo-inositol -8.09E-05 C9H19O11P trans-p-Menthane-7,8-diol 8-glucoside -0.000427617 C16H30O7 15-Keto-13,14-dihydroprostaglandin A2 0.000171799 C20H30O4 Aspartylglycosamine 0.001031105 C12H21N3O8 Methionyl-Tryptophan -0.001471195 C16H21N3O3S Hepoxilin A3 0.000340825 C20H32O4 15-Acetyl-4-deoxynivalenol -0.00052459 C17H22O7 Sterebin E 0.001216062 C20H34O4 Erucic acid 5.00E-05 C22H42O2 6-Hydroxygliclazide 5.56E-05 C15H21N3O4S Dehydropipernonaline 0.000103879 C21H25NO3 3''-Ketolactose 0.000870271 C12H20O11 14,19-Dihydroaspidospermatine 0.000647391 C21H28N2O2 Disaccharide -1.66E-05 C12H22O11 Testosterone Propionate 0.000676381 C22H32O3 Esomeprazole 0.000146582 C17H19N3O3S 3-hydroxyundecanoyl carnitine 0.000574103 C18H35NO5 6-(2-formyl-3,4,5-trihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 0.001292303 C13H14O11 {[4-(7-methoxy-2-oxo-2H-chromen-6-yl)but-3-en-2-yl]oxy}sulfonic acid -6.72E-05 C14H14O7S Limocitrin -0.000973378 C17H14O8 Fertaric acid 0.000169422 C14H14O9 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one -0.000223044 C18H18O7 trans-o-Coumaric acid 2-glucoside 0.000919756 C15H18O8 Methyl-[10]-shogaol 0.0005273 C22H34O3 AMP -0.000105075 C10H14N5O7P Gibberellin A58 0.00047157 C19H24O6 Gibberellin A110 0.000291826 C20H28O5 3b,15b,17a-Trihydroxy-pregnenone 0.000285434 C21H32O4 (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside 0.000913128 C16H30O8 15-Oxo-lipoxin A4 8.83E-05 C20H30O5 Tetrahydrocorticosterone 0.000188863 C21H34O4 15-dehydro-prostaglandin E1(1-) -0.000275523 C20H31O5 a-L-threo-4-Hex-4-enopyranuronosyl-D-galacturonic acid 6.39E-05 C12H16O12 Prostaglandin D2 2.72E-05 C20H32O5 C23:1 0.000292854 C23H44O2 4-Hydroxybenzyl isothiocyanate 4''''-acetylrhamnoside -0.001943161 C16H19NO6S Prostaglandin D1 0.000686605 C20H34O5 MG(0:0/18:2(9Z,12Z)/0:0) -1.55E-05 C21H38O4 C23:0 0.000276423 C23H46O2 2(R)-hydroxydocosanoic acid 3.74E-05 C22H44O3 Leu-Leu-Leu 0.001263367 C18H35N3O4 {[(6E)-3-oxo-1,7-diphenylhepta-4,6-dien-1-yl]oxy}sulfonic acid 0.000248285 C19H18O5S N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole 0.000485179 C14H19N2O7P C24:5 0.000222051 C24H38O2 Capecitabine -0.001039753 C15H22FN3O6 6-(5-carboxy-2-hydroxy-3-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 0.001755549 C14H16O11 Gibberellin A59 -0.000233409 C19H20O7 Linocinnamarin 0.000909391 C16H20O8 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 0.000640461 C16H24O9 C24:4 0.000675169 C24H40O2 5-Hydroxyomeprazole 9.40E-05 C17H19N3O4S De-O-methylsimmondsin 0.000674408 C15H23NO9 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one -0.000790882 C18H18O8 3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid 0.000351918 C15H18O9 Gibberellin A93 -0.000655462 C19H22O7 Sphalleroside A 0.000487338 C16H22O8 Cortisol -0.000210983 C21H30O5 C24:3 0.000778615 C24H42O2 5-(4''-Hydroxyphenyl)-gamma-valerolactone-4''-O-glucuronide 0.000252669 C20H28O6 Fludarabine 0.000961898 C10H13FN5O7P Amoxicillin 0.000601578 C16H19N3O5S {6-hydroxy-3-[3-(3-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid 0.001536814 C16H14O8S Phosphoribosyl formamidocarboxamide 0.001688369 C10H15N4O9P 6-[4-(carboxymethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 0.000315169 C14H16O10 20-Carboxy-leukotriene B4 0.000137169 C20H30O6 C24:1 0.000324375 C24H46O2 5''-Hydroxymethyl meloxicam -0.000298236 C14H13N3O5S2 Piperundecalidine -2.69E-07 C23H29NO3 12alpha-Hydroxyerosone -0.000231178 C20H16O7 7-hydroxy-6-methoxy-3-(2,3,5-trihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 0.000911622 C17H16O8 Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside -0.001116394 C18H24O8 Dehydroepiandrosterone sulfate -0.000130943 C19H28O5S 19-Hydroxy-PGE2 0.000337759 C20H32O6 Perindopril 0.000115143 C19H32N2O5 Lornoxicam 0.000259801 C13H10ClN3O4S2 N-Methyl-14-O-demethylepiporphyroxine 0.000292305 C20H21NO6 Isradipine 0.000503656 C19H21N3O5 6-[5-(2-carboxy-2-oxoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 0.001113969 C15H16O11 Pebrellin -0.000232988 C19H18O8 Cis-5-Caffeoylquinic acid 0.000909812 C16H18O9 Carissanol -0.000287085 C20H24O7 xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside 0.000855715 C17H24O8 Resolvin D1 0.000976957 C22H32O5 MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 0.000823037 C23H36O4 Allolithocholic acid 0.000341711 C24H40O3 Famprofazone -0.001734199 C24H31N3O 6-Methylthiopurine 5''-monophosphate ribonucleotide 0.000478928 C11H15N4O7PS MG(0:0/20:4(8Z,11Z,14Z,17Z)/0:0) 0.000107742 C23H38O4 3,​4-​Dimethyl-​5-​pentyl-2-​furantridecanoic acid -0.00026562 C24H42O3 MG(0:0/18:0/0:0) 0.00087718 C21H42O4 2-({[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)phenyl](hydroxy)methylidene}amino)acetic acid -0.000449315 C16H13NO10 Chondroitin 0.002410441 C14H21NO11 Sphingosine 1-phosphate 0.000244888 C18H38NO5P Pteroside B 0.000558771 C20H28O7 [6]-Gingerdiol 3,5-diacetate 0.000306566 C21H32O6 Bisnorcholic acid 2.69E-05 C22H36O5 MG(0:0/20:3(11Z,14Z,17Z)/0:0) 0.000589261 C23H40O4 C25:1 0.000347877 C25H48O2 Cis-zeatin-7-N-glucoside 0.000203292 C16H23N5O6 (R)-Pantothenic acid 4''-O-b-D-glucoside -0.001134308 C15H27NO10 8-Desoxygartanin 0.001124975 C23H24O5 Sphinganine 1-phosphate -0.000306259 C18H40NO5P 3-Oxohexadecanoic acid glycerides 0.000526041 C19H37O6 hesperetin 3''-O-sulfate -6.17E-05 C16H14O9S 7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-oxo-1H-isochromene-3-carboxylic acid 0.000831949 C16H14O11 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid 7.16E-05 C19H26O8 Cinncassiol A -0.001832759 C20H30O7 16b-Hydroxystanozolol 0.001274141 C21H32N2O2 MG(0:0/20:2(11Z,14Z)/0:0) 0.000334042 C23H42O4 5a-Cholesta-8,24-dien-3-one 0.000629221 C27H42O C25:0 0.000476752 C25H50O2 3b,16a-Dihydroxyandrostenone sulfate 0.000277642 C19H28O6S MG(0:0/20:1(11Z)/0:0) -0.001227222 C23H44O4 Cerebronic acid 0.000201469 C24H48O3 5-O-phosphonato-alpha-D-ribofuranosyl Diphosphate(5-) 0.000972636 C5H8O14P3 8-8''-Dehydrodiferulic acid -0.000314447 C20H18O8 Furocoumarinic acid glucoside 0.000828353 C17H18O9 dUDP 0.000412309 C9H14N2O11P2 5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside 4.46E-05 C19H32O8 Cavipetin C 0.000873454 C24H36O4 3-Hydroxy-1-phenyl-1-eicosanone -0.00022098 C26H44O2 Cefprozil -0.00142165 C18H19N3O5S (Z)-Resveratrol 4''-glucoside -0.000122095 C20H22O8 12-Ketodeoxycholic acid -4.78E-05 C24H38O4 CPA(16:0/0:0) 0.000104873 C19H37O6P 3b,12a-Dihydroxy-5a-cholanoic acid -0.000179862 C24H40O4 Erlotinib -0.000802472 C22H23N3O4 7-chloro-2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-6-methoxy-4H-chromen-4-one 0.000307464 C18H15ClO8 Docosahexaenoylcarnitine 0.000247064 C19H16O7 3''-Methoxy-[6]-Gingerdiol 3,5-diacetate 0.000122856 C22H34O6 11-Hydroxyeicosatetraenoate glyceryl ester 0.001485995 C23H38O5 C26:1 -0.000164852 C26H50O2 6''-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2'',3'',4,4'',5,6-hexahydroxy-[1,1''-biphenyl]-2-carboxylic acid 0.002117081 C16H13NO11 Aloesol 7-glucoside 0.000345495 C19H24O9 3,4,5-trihydroxy-6-{[(2Z)-7-hydroxy-2-(phenylmethylidene)heptyl]oxy}oxane-2-carboxylic acid 0.000355261 C20H28O8 delta3,5-Deoxytigogenin 0.001939807 C27H40O2 C26:0 0.000130422 C26H52O2 [2-methoxy-4-(3,5,6,7-tetrahydroxy-8aH-chromen-2-yl)phenyl]oxidanesulfonic acid -0.000948231 C16H13O10S Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer -0.000366199 C18H18N6O3S 11-Methylgerberinol 9.11E-05 C22H18O6 Dulxanthone E -0.000395168 C22H22O7 S-adenosyl-L-methioninate 0.000290332 C15H22N6O5S 3,4-DHPEA-EA 0.000747632 C19H22O8 3''-Hydroxy-T2-triol 0.000303921 C20H30O8 Sunitinib -0.000508206 C22H27FN4O2 2-Hydroxy-22-methyltetracosanoic acid 0.000240704 C25H50O3 Monoiodothyronine 0.001532429 C15H14INO4 2-{2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-1λ⁴-chromen-1-ylium -0.001014824 C21H19O8 6-({2-[(acetyloxy)methyl]-4,5,6-trihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 0.00041221 C14H22O13 Oxmetidine -0.001449766 C19H21N5O3S 3-(Acetyloxy)-2-hydroxypropyl octadecanoate 0.000439609 C23H44O5 7-Ketocholesterol 0.000240946 C27H44O2 3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-4,5-dihydroxybenzoic acid -0.001602621 C14H10O12S dTDP 0.001110587 C10H16N2O11P2 Shoyuflavone B 0.000910071 C19H14O10 {4-[3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-enoyl]phenyl}oxidanesulfonic acid 0.000749033 C20H18O7S Acetyl tributyl citrate 9.64E-05 C20H34O8 Sorbitan palmitate 0.000276096 C22H42O6 24-Hydroxycholesterol 0.000153143 C27H46O2 CDP 4.83E-06 C9H15N3O11P2 N-Palmitoyl phenylalanine 0.000473642 C25H41NO3 UDP -0.00034717 C9H14N2O12P2 Glycerol tribenzoate 0.000848796 C24H20O6 MG(0:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 0.000584296 C25H40O4 3a,7a-Dihydroxy-5b-cholestane -1.12E-05 C27H48O2 Annocherin A -0.00020401 C24H38O5 Glycerol trihexanoate 0.00093879 C21H38O6 MG(0:0/22:4(7Z,10Z,13Z,16Z)/0:0) 0.000841202 C25H42O4 Cholate -0.000736374 C24H40O5 3,4,5-trihydroxy-6-{[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]oxy}oxane-2-carboxylic acid 2.01E-05 C18H18O11 Butyl 3-O-caffeoylquinate -0.001123247 C20H26O9 Todatriol glucoside 1.96E-05 C17H26O10 LPA(0:0/16:0) 0.000497221 C19H39O7P 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one 0.000316387 C21H32O8 (9E)-Valenciaxanthin 1.13E-05 C27H40O3 25-Hydroxyvitamin D2 -0.000320465 C28H44O2 3-Methyl-5-pentyl-2-furanpentadecanoic acid 0.000822335 C25H44O3 MG(22:1(13Z)/0:0/0:0) 0.000332925 C25H48O4 DG(8:0/13:0/0:0) 0.00046162 C24H46O5 24,25-Dihydroxyvitamin D 0.000303269 C27H44O3 (22Alpha)-hydroxy-5alpha-campestan-3-one 0.000378112 C28H48O2 Inositol 1,3,4-trisphosphate -0.001199189 C6H15O15P3 3-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol 7.33E-05 C26H28ClNO2 Moxifloxacin 0.000529162 C21H24FN3O4 Taraxacolide 1-O-b-D-glucopyranoside 0.000321136 C21H32O9 Irbesartan 1.50E-05 C25H28N6O Spirostane-3,6-dione -0.000384645 C27H40O4 Glyceryl lactooleate 0.001479533 C24H44O6 Ercalcitriol 0.000944425 C28H44O3 DG(8:0/i-14:0/0:0) 0.000823985 C25H48O5 Sulfamethoxazole N1-glucuronide -0.000723247 C16H19N3O9S 1-(6Z,9Z,12Z-octadecatrienoyl)-glycero-3-phosphate -0.00018043 C21H37O7P 3beta,7alpha-Dihydroxy-5-cholestenoate 0.000331634 C27H44O4 C29:3 0.000206122 C29H52O2 Luteolinidin 3-O-glucoside -0.001414383 C21H21O10 Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside -0.000987683 C19H25NO8 Tolmetin glucuronide 9.52E-05 C21H23NO9 Floribundoside -0.000429178 C21H22O10 5-(3'',4'',5''-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5''-O-glucuronide 0.000713622 C18H22O11 (12S,15S)-15-O-Demethyl-10,29-dideoxy-11,12-dihydro-striatin C 0.000272092 C25H38O6 3a,7a-Dihydroxycoprostanic acid 0.000383701 C27H46O4 Cloxacillin 0.001165527 C19H18ClN3O5S LPA(0:0/18:1(9Z)) 0.00048034 C21H41O7P Varanic acid 0.000858268 C26H44O5 5a-Cholestane-3a,7a,12a,25-tetrol 0.000564883 C27H48O4 14,16-Nonacosanedione 2.88E-05 C29H56O2 {4,8-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3,5,7(20),15,18-hexaen-11-yl}oxidanesulfonic acid 0.002369323 C20H22O9S 8-Propanoylneosolaniol 0.000714414 C22H30O9 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 0.000298173 C26H46O5 (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol 0.000588149 C29H46O3 DG(8:0/0:0/i-15:0) 0.000712513 C26H50O5 3''-Azido-3''-deoxy-5''- O-beta-D-glucopyranuronosylthymidine -6.91E-05 C16H21N5O10 1,25-Dihydroxyvitamin D3-26,23-lactone 0.001535615 C27H40O5 1-a,24R,25-Trihydroxyvitamin D2 0.000985462 C28H44O4 Olmesartan -0.000173113 C24H26N6O3 Neoporrigenin B 0.000759328 C27H42O5 (3beta,5alpha,6beta,7alpha,22E,24R)-Ergosta-8,22-diene-3,5,6,7-tetrol 0.000237613 C28H46O4 4-Hydroxy-5-(3'',4'',5''-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 0.000691353 C18H24O13 Asperagenin 0.000188935 C27H44O5 6-Deoxodolichosterone 0.000419603 C28H48O4 6-Deoxocastasterone -0.000875981 C28H50O4 C30:1 -0.001147326 C30H58O2 5b-Cholestane-3a,7a,12a,23S,25-pentol 0.00034901 C27H48O5 LysoPE(0:0/16:0) 0.000202598 C21H44NO7P 27-Norcholestanehexol 0.000430199 C26H46O6 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2,3-dihydroxy-1-phenylpropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid -0.00079405 C19H27N3O8S 12-Hydroxynevirapine glucuronide 0.000144665 C21H22N4O8 6-({2-[4,6-dihydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-2-methoxyphenyl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -0.001192935 C20H26O12 a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose -0.00130913 C17H30O14 5-Pentacosyl-1,3-benzenediol 2.95E-05 C31H56O2 6-Cinnamoyl-1-galloylglucose -0.001336214 C22H22O11 Dolichosterone 0.001056899 C28H46O5 Ginsenoyne M -0.000907293 C32H46O2 3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5,6,7-trihydroxy-2-(3-hydroxyphenyl)-1λ⁴-chromen-1-ylium -0.000109366 C21H19O12 LysoPC(14:0) 0.000850583 C22H46NO7P [(1-{10-butanoyl-5,7-dihydroxy-8,8-dimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-4-yl}propan-2-yl)oxy]sulfonic acid -0.000808164 C21H26O10S 17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione 0.000789445 C29H42O5 2,3-bis(Acetyloxy)propyl icosanoate 0.00098399 C27H50O6 (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione -0.000119656 C29H44O5 10-Formyl-THF 0.000699137 C20H23N7O7 Lucidenic acid L -0.000680695 C27H38O7 Hydrocortamate 0.000471355 C27H41NO6 Austalide H 0.000897662 C26H36O8 Brassinolide 0.000559925 C28H48O6 18alpha-Hydroxyglycyrrhetic acid 0.000738536 C30H46O5 Ganoderiol H 0.000539552 C30H50O5 3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,6,7-tetrahydroxy-8aH-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 0.002373406 C22H21O13 PA(8:0/a-13:0) -0.000224315 C24H47O8P 3,4,5-trihydroxy-6-{2,3,4,6-tetrahydroxy-5-[3-(4-methoxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid 0.001498214 C22H24O13 6-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H-pyrano[2,3-f]chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -0.000658293 C26H24O10 2-Methyl-1-hydroxypropyl-ThPP -0.000187217 C16H27N4O8P2S TG(8:0/8:0/10:0) 0.000514154 C29H54O6 LysoPE(0:0/20:4(5Z,8Z,11Z,14Z)) 0.000110242 C25H44NO7P 6-({4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 0.000644018 C18H30O16 Medicagenic acid 0.000146208 C30H46O6 beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose 8.24E-05 C18H33NO15 Hypericin 0.00071436 C30H16O8 Triose -5.68E-05 C18H32O16 Ceanothine B -0.000890149 C29H36N4O4 Desglucocoroloside 5.60E-05 C29H44O7 LysoPE(0:0/20:2(11Z,14Z)) 1.54E-05 C25H48NO7P 2-Decarboxybetanin -0.000811259 C23H27N2O11 LysoPE(0:0/20:1(11Z)) 0.000554057 C25H50NO7P {2-[5,7-dihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid 0.00182695 C22H20O12S 4,7-Didehydroneophysalin B -0.000335544 C28H28O9 Acetyl-T2 Toxin 9.12E-05 C26H36O10 PA(8:0/14:0) -0.002018739 C25H49O8P Fasciculol C 0.000651123 C30H52O6 4-Hydroxy-16,18-tritriacontanedione -0.000897489 C33H64O3 LysoPE(0:0/20:0) -4.99E-05 C25H52NO7P Palmidin A -0.000597944 C30H22O8 Ganodermic acid TQ 0.000602318 C32H46O5 Propylene glycol mono- and diesters of fats and fatty acids 0.000472247 C32H62O4 Sulfoglycolithocholate(2-) 0.000190277 C26H41NO7S 6-{4-[(1E)-3-[(3-carboxy-5,6-dihydroxycyclohex-3-en-1-yl)oxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 0.00122868 C22H24O14 1-Stearoylglycerophosphoglycerol 0.000494655 C24H49O9P 4-[7-(3,4-dihydroxy-5-methoxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium 0.000684033 C24H17O11S Cefmenoxime 0.00067435 C16H17N9O5S3 Sulfolithocholylglycine -0.000316775 C26H43NO7S Taurocholic acid -0.000569413 C26H45NO7S b-D-Glucuronopyranosyl-(1->3)-a-D-galacturonopyranosyl-(1->2)-L-rhamnose -0.001295131 C18H28O17 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene -0.001317031 C20H24N4O9S Udenafil 0.000250402 C25H36N6O4S Menthol propylene glycol carbonate 0.000113142 C28H52O8 22-Acetylpriverogenin B 0.000770022 C32H52O5 Piperacillin -0.000319373 C23H27N5O7S LysoPC(18:3(6Z,9Z,12Z)) -0.000677211 C26H48NO7P Medicarpin 3-O-(6''-malonylglucoside) -0.001657721 C25H26O12 Perulactone 0.000661678 C30H46O7 Ganoderiol C 0.000205776 C32H54O5 Ceforanide -0.001803587 C20H21N7O6S2 24,25-Diacetylvulgaroside 0.001032716 C29H44O8 LPA(24:1(15Z)/0:0) -0.002160464 C27H53O7P Cyclopassifloic acid B 0.000899229 C31H52O6 Myricetin 3-(6-acetylgalactoside) -0.00026393 C23H22O14 2-[(3-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoyl)oxy]-3-hydroxybutanedioic acid 0.00087887 C20H22O15 Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one -0.000129124 C34H66O3 LysoPC(18:0) 0.000374241 C26H54NO7P 6-{3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoyl]-6-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 0.001928107 C23H24O14 3,4,5-trihydroxy-6-{4-[(1E)-3-oxo-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid -0.000477193 C21H26O14 1-Stearoylglycerophosphocholine -0.001428045 C26H55NO7P Flavidulol D -0.000816962 C35H56O3 DG(14:1(9Z)/15:0/0:0) 0.000931064 C32H60O5 LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1.55E-05 C27H44NO7P TG(8:0/8:0/i-12:0) 0.002303052 C31H58O6 4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxy-5-sulfino-3,4-dihydro-2H-1-benzopyran-2-yl}-2-methoxybenzen-1-olate -0.000669097 C22H23O13S LysoPE(0:0/22:4(7Z,10Z,13Z,16Z)) 0.000319521 C27H48NO7P {4-[(2,4-dihydroxy-3-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid -0.000306532 C21H22O14S Cinncassiol D2 glucoside -0.000381518 C26H42O11 Indomethacin acyl glucuronide 0.000203148 C25H24ClNO10 Isosyringinoside -0.000554113 C23H34O14 1-Linoleoylglycerophosphocholine -0.002237855 C27H53NO7P N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 0.002432526 C34H65NO3 3,3'',5,5''-Tetrahydroxy-6,7-methyleneoxy-4''-methoxyflavone 3-glucuronide -0.000192076 C23H20O15 PA(8:0/16:0) -0.000109944 C27H53O8P FAHFA(16:1(9Z)/9-O-18:0) 0.000422075 C34H64O4 C16 Cer -0.000551507 C34H67NO3 Isomelitric acid A -0.000388248 C27H22O12 6''''-Malonylgenistin 0.000754552 C24H22O13 Rheidin C -0.000206346 C31H22O9 FAHFA(16:0/9-O-18:0) 0.000439831 C34H66O4 Trisalicylate-choline -0.001328983 C26H29MgNO10 6-(2,4-dihydroxyphenyl)-2-{3-[(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid 0.001733762 C29H26O9 C16DH Cer 0.001410209 C34H69NO3 Sambacin 0.001264229 C26H36O12 Tetrahydroaldosterone-3-glucuronide 0.001054969 C27H40O11 Ciclesonide -0.001546908 C32H44O7 TG(8:0/8:0/a-13:0)[rac] -0.000109852 C32H60O6 Cortolone-3-glucuronide 0.000251677 C27H42O11 Doxorubicinol -0.001895995 C27H31NO11 Deoxythymidine diphosphate-l-rhamnose 0.002454553 C16H26N2O15P2 {5,7-dihydroxy-2-[3-hydroxy-10-(3-methoxyphenyl)-2-oxo-4-oxatricyclo[4.3.1.0³,⁷]decan-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid 0.000198861 C25H24O12S Ceftazidime -0.000184016 C22H22N6O7S2 2-(3,4-dihydroxyphenyl)-8-[1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 0.000800096 C30H28O10 Quercetin 3-(6''''-malonyl-glucoside) 0.000675731 C24H22O15 BL II -0.000293442 C28H22O12 6-({11,15-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),4,10,14,16,18-heptaen-17-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 0.000849358 C25H22O13 Schizotenuin F 0.000312726 C28H24O12 1-Hydroxy-3-methoxy-7-primeverosyloxyxanthone -0.000833619 C25H28O14 Betanin 0.000506254 C24H26N2O13 Lithocholate 3-O-glucuronide 0.000242324 C30H48O9 Cyclopassifloic acid E 0.000650722 C31H52O8 DG(15:0/16:1(9Z)/0:0) 0.000783152 C34H64O5 Vignatic acid A -0.000269042 C30H39N3O7 LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)) 0.000223359 C29H48NO7P 3-Phosphoadenylylselenate 2.21E-05 C10H15N5O13P2Se Cer(t18:0/16:0) 0.00021996 C34H69NO4 Glaucarubolone 15-O-beta-D-glucopyranoside 0.001893068 C26H36O13 Sulforhodamine B 0.00243033 C27H30N2O7S2 Gossypetin 8-glucoside 3-sulfate -0.002099709 C21H20O16S Deferoxamine -0.000797976 C25H48N6O8 Cholesterol glucuronide 0.00051191 C33H54O7 {4-[3-hydroxy-2-oxo-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-oxatricyclo[4.3.1.0³,⁷]decan-10-yl]-2-methoxyphenyl}oxidanesulfonic acid -0.000699678 C25H24O13S PA(8:0/18:0) -0.000225681 C29H57O8P FAHFA(18:1(9Z)/12-O-18:0) 0.000918492 C36H68O4 UDP-hexosamine -0.000588357 C15H25N3O16P2 C18 Cer -0.000519004 C36H71NO3 UDP-hexose -8.95E-05 C15H24N2O17P2 3''-Hydroxy-e,e-caroten-3-one -0.000478016 C40H54O2 LysoPE(0:0/24:0) 0.001157565 C29H60NO7P 3-Hexaprenyl-4-hydroxybenzoic acid 0.000664784 C37H54O3 LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.000754405 C30H50NO7P C18DH Cer 0.00161506 C36H73NO3 (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 0.000624111 C30H48O10 TG(10:0/13:0/8:0) 0.000355428 C34H64O6 Apiumoside -0.000337405 C29H30O12 Castavinol 0.000805395 C26H30O13 1-Palmitoylglycerophosphoinositol -0.000347942 C25H49O12P Rubroskyrin 0.000486441 C30H22O12 Mulberrofuran P 0.000895714 C34H22O9 Ganoderic acid alpha 0.000734609 C32H46O9 Isofucosterol glucoside 0.000331571 C35H58O6 DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) 0.000108664 C36H62O5 Lansimide 2 0.002001496 C36H36N2O5 beta-Sitosterol 3-O-beta-D-galactopyranoside -0.000670872 C35H60O6 DG(15:0/18:3(6Z,9Z,12Z)/0:0) 0.000110037 C36H64O5 PhosphoribosylformiminoAICAR-phosphate -0.000108762 C15H25N5O15P2 Procyanidin 8.98E-05 C30H26O12 8-Acetoxypinoresinol 4-glucoside -0.001274507 C28H34O13 Asparagoside A 0.000567835 C33H54O8 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol -0.000575944 C38H58O4 DG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0) 0.000566856 C35H58O5 Squamocin K 0.000960106 C35H62O6 DG(15:0/18:2(9Z,12Z)/0:0) 0.000342382 C36H66O5 6-(3-{5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5H-chromen-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 0.001220386 C26H27O15 Isocarlinoside 0.000894229 C26H28O15 Hordatine B -8.55E-05 C29H40N8O5 4-Deoxyannoreticuin 0.001571893 C35H64O6 5''-Methoxybilobetin 0.001402996 C32H22O11 Methyl 3,4-dicaffeoylquinate -0.000850504 C27H28O12 Prunus inhibitor b -0.001002304 C30H24O11 (3S,3''R,5R,6R)-7'',8''-Didehydro-3,6-epoxy-5,6-dihydro-beta,beta-carotene-3'',5-diol -0.000987112 C40H54O3 3-Hexaprenyl-4,5-Dihydroxybenzoic acid 0.000155688 C37H54O4 Hericene B -0.000889572 C37H58O5 TG(8:0/14:0/10:0) 0.001411248 C35H66O6 Bilirubin -2.51E-05 C33H36N4O6 Cholic acid glucuronide 0.001466917 C30H48O11 Montelukast 0.000180229 C35H36ClNO3S [(1S,16R)-5,7-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid 0.001408972 C27H42N2O8S2 Caffeoylcycloartenol 0.00038638 C39H56O4 2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid 0.002378351 C24H35N3O12S Mulberrofuran M 0.001081388 C34H22O10 6-{3-[6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid -0.000169575 C27H26O15 D-Urobilinogen 3.91E-05 C33H42N4O6 Zafirlukast metabolite M5 -0.001596414 C31H33N3O7S Rutaretin 9-rutinoside -0.001035224 C26H34O14 2-Hydroxyestrone-1-S-glutathione 0.00045593 C28H37N3O9S 8-Acetoxy-4''-methoxypinoresinol 4-glucoside 1.84E-05 C29H36O13 Mesobilirubinogen -3.89E-05 C33H44N4O6 Tuberoside 0.000211312 C34H56O8 Ubiquinol-6 7.00E-05 C39H60O4 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid -0.000389782 C26H31N3O11S 4-Hydroxy-17beta-estradiol-2-S-glutathione 0.001026005 C28H39N3O9S C20 Cer -0.000189503 C38H75NO3 L-Urobilinogen 0.000262512 C33H48N4O6 Asparagoside B 0.002265377 C33H56O9 Glycerol triundecanoate -0.000229825 C36H68O6 Hematoporphyrin IX -0.000676569 C34H38N4O6 Sucrose monopalmitate 0.000563512 C28H54O13 6-{[2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 0.001223566 C31H36O12 3,4,5-trihydroxy-6-(5-hydroxy-4-{2-hydroxy-3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)phenyl]propanoyl}-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid 0.001046106 C31H38O12 Karpoxanthin 0.000220094 C40H58O4 Janthitrem E -0.000940279 C37H49NO6 11-[(2R)-3-[2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-1-yl]-2-methyloxiran-2-yl]-3-hydroxy-4,4,6,8-tetramethyl-5-oxo-7-(sulfooxy)undecanoic acid 0.000154424 C27H44N2O9S2 CE(3D5) 0.002312852 C41H66O3 UDP-acetyl-hexosamine -0.000854853 C17H27N3O17P2 C.I. Food Brown 3 0.001385072 C27H20N4O9S2 Oxyacanthine 0.001978849 C37H40N2O6 Torvoside G -0.000995785 C34H56O9 Peonidin 3-rhamnoside 5-glucoside 0.000937707 C28H33O15 Rutin 0.001214197 C27H30O16 Lercanidipine 0.001931102 C36H41N3O6 Moreollin -4.38E-05 C35H42O8 Dimethylprotoporphyrin IX dimethyl ester 0.001054838 C36H38N4O4 6-{[1-(7-chloro-3,5,6,8-tetramethoxy-4-oxo-4H-chromen-2-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 0.000148466 C26H27ClO15 Protoleucomelone -6.37E-05 C30H24O13 Maysin 8.81E-05 C27H28O14 Safflomin C 0.001193034 C30H30O14 3,4,5-trihydroxy-6-{3-hydroxy-4-[5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4-oxo-4H,8H-pyrano[2,3-f]chromen-2-yl]phenoxy}oxane-2-carboxylic acid -0.001508957 C31H34O13 Didymin -0.000366157 C28H34O14 DG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) -0.000174961 C39H66O5 6''''-O-Galloylquercimeritrin 0.00099091 C28H24O16 Nonoxynol-9 -0.001361738 C33H60O10 Oryzanol C -0.000339305 C41H60O4 6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid -0.001229495 C28H26O16 Matsutakeside I 0.001679155 C30H36O14 1-Arachidonoylglycerophosphoinositol -0.000265785 C29H49O12P Fasciculic acid A 0.001581662 C36H60O8 ADP-ribose 1"-2" cyclic phosphate 0.000473248 C15H22N5O16P3 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({5,11-dihydroxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraen-4-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid 0.000748847 C26H27N3O13S C22 Cer -0.000113902 C40H79NO3 (20R)-Ginsenoside Rh2 0.000644 C36H62O8 Asitribin -0.000743607 C37H66O7 TG(10:0/i-12:0/13:0) 0.000483334 C38H72O6 Sucrose monostearate 0.002072319 C30H58O13 Tri-N-acetylchitotriose 0.000719713 C24H41N3O16 DG(15:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 1.61E-05 C40H68O5 2''-C-Methylmyricetin 3-rhamnoside 5''-gallate -2.29E-05 C29H26O16 2,3,23-Triacetylsericic acid -0.000399342 C36H54O9 Cloversaponin I 0.000950597 C36H56O9 3''-Sialyllactose -0.000426323 C23H39NO19 Aflatoxin B1exo-8,9-epoxide-GSH -0.002225656 C27H29N3O13S Cer(d18:1/23:0) -0.000896773 C41H81NO3 9-Oxoasimicinone -0.000615818 C37H64O8 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-hydroxy-3-[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-3-methylbutan-2-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid 0.000162389 C29H39N3O11S Sanchinoside B1 0.000478498 C36H62O9 Annoglaucin -0.001159563 C37H66O8 TG(12:0/12:0/12:0) 0.001104373 C39H74O6 PA(14:0/18:4(6Z,9Z,12Z,15Z)) 0.001512931 C35H61O8P PA(16:0/14:1(9Z)) -0.000892369 C33H63O8P Petunin -0.00080046 C28H33O17 6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol 0.00065284 C21H36NO18P PA(14:0/18:3(6Z,9Z,12Z)) 0.000551127 C35H63O8P DG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 0.000548584 C41H70O5 S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione -0.000420457 C30H51N3O10S 3''-Prenylapigenin 7-[rhamnosyl-(1->6)-glucoside] -0.00017444 C32H38O14 C24:1 Cer 0.000596945 C42H81NO3 PE(14:0/15:0) 0.001261533 C34H68NO8P C24 Cer 0.000499056 C42H83NO3 6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid -0.001311391 C36H42O11 Brassica napus non-fluorescent chlorophyll catabolite 3 0.001169009 C34H38N4O8 (-)-Matairesinol 4''-[apiosyl-(1->2)-glucoside] 0.000187507 C31H40O15 FAHFA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14-O-22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.000546097 C44H62O4 DG(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 0.000596703 C41H62O5 N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 0.000345056 C40H81NO5 Riboflavine 2'',3'',4'',5''-tetrabutanoate 0.001234842 C33H44N4O10 DG(20:3n9/0:0/18:2n6) 0.000688918 C42H72O5 Lansioside A 0.000761326 C38H61NO8 6-({3,7-dihydroxy-2-[3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-2-oxo-4-oxatricyclo[4.3.1.0³,⁷]decan-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 0.001986086 C31H32O16 Tricin 7-neohesperidoside -0.000419214 C29H34O16 Campesteryl alpha-linolenate -0.00141433 C46H76O2 Mucronine D 0.001665317 C37H51N5O6 DG(20:0/0:0/18:2n6) -0.001457811 C42H78O5 NAD (ox) 0.00028651 C21H27N7O14P2 Ceramide (d18:1/25:0) 0.000779191 C43H85NO3 PA(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 0.001329397 C37H61O8P Campesteryl elaidate -0.000471615 C46H80O2 NADH (red) 0.001360295 C21H29N7O14P2 Glycogen -0.00055464 C24H42O21 PA(14:0/20:5(5Z,8Z,11Z,14Z,17Z)) 0.000431552 C37H63O8P DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 0.001915758 C43H70O5 DG(16:0/22:4(7Z,10Z,13Z,16Z)/0:0) -0.000489542 C41H72O5 N-(2R-Hydroxytricosanoyl)-2S-amino-1,3S,4R-octadecanetriol -0.000288356 C41H83NO5 PA(14:0/20:3(5Z,8Z,11Z)) 0.000774574 C37H67O8P PA(16:0/18:2(9Z,12Z)) 0.000121042 C37H69O8P 6-{[7,8,8,13,21,22-hexahydroxy-19-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.1⁷,¹¹.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,10,12,14-tetraen-12-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid -0.000971636 C26H26O21 CE(20:3(8Z,11Z,14Z)) -0.000355015 C47H78O2 Diadenosine diphosphate -0.001563347 C20H26N10O13P2 Artonin D 0.000355699 C40H36O10 C26 Cer 0.000163119 C44H87NO3 alpha-Viniferin -0.000446298 C42H30O9 7-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyphenyl}-11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 0.000619406 C30H31O18 C26DH Cer 0.000830217 C44H89NO3 Hydroxypropyl methyl cellulose -0.00031566 C25H44O21 CE(20:0) -0.001494231 C47H84O2 Cyclopassifloside II -0.000425261 C37H62O11 6-{4-[3-(3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-6-(4-hydroxy-3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 0.000330703 C36H44O13 AS 1-1 -0.00178126 C38H71NO9 DG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 0.001587008 C43H68O5 PA(15:0/20:2(11Z,14Z)) -8.58E-06 C38H71O8P PE(14:0/18:2(9Z,12Z)) -0.000829124 C37H70NO8P PA(20:1(11Z)/15:0) 0.001158007 C38H73O8P 4-[11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),4,6,9,11-pentaen-3-ylidene]cyclohexa-2,5-dien-1-ylidene hydrogen sulfuric acidium -0.000826156 C31H29O16S PC(14:1(9Z)/15:0) -0.000418649 C37H72NO8P Dalfopristin -0.000590393 C34H50N4O9S Alpha-Tetrasaccharide 0.000981559 C26H45NO20 Guanosine diphosphate adenosine 0.000493832 C20H26N10O14P2 3-(3,4-dihydroxyphenyl)-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol -0.000993387 C42H30O10 Maclurin 3-C-(2''''-galloyl-6''''-p-hydroxybenzoyl-glucoside) 0.002339516 C33H28O17 1,2-Di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate -0.000686903 C39H69O8P DG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 5.97E-05 C45H76O5 N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 0.000379658 C43H87NO5 PA(14:1(9Z)/22:2(13Z,16Z)) 0.000216865 C39H71O8P DG(18:4(6Z,9Z,12Z,15Z)/24:1(15Z)/0:0) -0.001192485 C45H78O5 PA(18:0/18:2(9Z,12Z)) 0.000501982 C39H73O8P SM(d18:0/16:1(9Z)) -0.001091112 C39H79N2O6P PS(14:1(9Z)/16:1(9Z)) -0.000898759 C36H66NO10P (5-{5,7-dihydroxy-4-oxo-3,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}-2-methoxyphenyl)oxidanesulfonic acid -0.001249545 C28H32O19S 2,3,4,7,8,9,15,22,23,28-decahydroxy-14-(hydroxymethyl)-13,25,32,35-tetraoxaoctacyclo[14.13.3.3¹⁷,²⁶.0⁵,³⁰.0⁶,¹¹.0¹⁸,²⁶.0¹⁹,²⁴.0²⁹,³³]pentatriaconta-1,3,5(30),6,8,10,19(24),20,22,28-decaene-12,27,31,34-tetrone -0.00048989 C32H22O19 N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol 0.000821716 C44H89NO5 19''-Hexanoyloxymytiloxanthin 0.000183378 C46H64O6 Delphinidin 3-(6''''-malonylglucoside) 5-glucoside 0.001381539 C30H33O20 PE(14:0/20:2(11Z,14Z)) -0.000144188 C39H74NO8P TG(14:1(9Z)/14:1(9Z)/14:1(9Z)) 0.000253717 C45H80O6 DG(24:1n9/0:0/18:2n6) 0.001080739 C46H84O5 PC(15:0/16:1(9Z)) 0.000576553 C39H76NO8P Salvianolic acid L -0.000842842 C36H30O16 Phytosulfokine b 0.00143211 C28H38N4O14S2 Gnemonol A 0.00033101 C42H32O10 ADP-Ribosyl-L-arginine -0.000726452 C21H35N9O15P2 PC(15:0/16:0) 0.000966124 C39H78NO8P Xanthochymuside -0.000845023 C36H32O16 PA(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.000908385 C41H69O8P PE(18:4(6Z,9Z,12Z,15Z)/P-18:1(11Z)) 0.000245309 C41H72NO7P PE(18:3(6Z,9Z,12Z)/P-18:1(11Z)) 0.000196085 C41H74NO7P Alliospiroside C 7.01E-05 C38H60O13 Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one -0.000593042 C46H60O7 PS(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)) -0.000555255 C38H64NO10P Bismurrayafoline E -1.63E-05 C48H56N2O4 PE(18:1(11Z)/P-18:1(11Z)) 0.000767965 C41H78NO7P DG(11D3/11D5/0:0) 0.000731179 C45H76O7 C24 CerP 0.001119362 C42H84NO6P Glucosylceramide (d18:1/18:0) 0.000353817 C42H81NO8 PC(18:4(6Z,9Z,12Z,15Z)/P-16:0) 0.000454546 C42H76NO7P Glabrin D -0.00203969 C36H49N7O10 PA(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.001876078 C43H65O8P Malvidin 3-(6-malonylglucoside) 5-glucoside 0.000663512 C32H37O20 Alliosterol 1-rhamnoside 16-galactoside -0.002299904 C39H66O13 PC(15:0/18:2(9Z,12Z)) -0.000267289 C41H78NO8P PG(16:0/18:2(9Z,12Z)) -0.000137483 C40H75O10P PE(O-16:1(1Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 6.91E-05 C43H74NO7P Plastoquinone 9 -0.001205058 C53H80O2 PC(o-16:0/18:0) 0.000471734 C42H86NO7P PE(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z)) 0.000859696 C43H76NO7P beta-Casomorphin (1-6) 0.001714048 C38H50N6O10 1,26-Hexacosanediol diferulate 0.001253514 C46H70O8 PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z)) 8.03E-05 C43H78NO7P 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-hydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3,6-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexa-1,4-dien-1-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid -0.000265851 C31H35N3O17S PC(P-18:0/P-18:1(11Z)) 0.000999317 C44H86NO6P PC(14:0/20:2(11Z,14Z)) 0.000411703 C42H80NO8P Bilirubin glucuronide 0.002162384 C39H44N4O12 PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.000144113 C43H74NO8P PC(15:0/20:5(5Z,8Z,11Z,14Z,17Z)) 0.000855075 C43H76NO8P Pitheduloside A 0.001242302 C41H66O13 PC(15:0/20:4(5Z,8Z,11Z,14Z)) 0.000212759 C43H78NO8P 6-[(2-{4-[(3-{[4-(acetyloxy)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 0.000626025 C34H40O20 PE-NMe(18:4(6Z,9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1.88E-05 C44H70NO8P PC(15:0/20:2(11Z,14Z)) 0.000319741 C43H82NO8P [2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid -0.001206468 C35H35NO17S PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z)) -0.000148003 C45H76NO7P PC(14:0/20:4(5Z,8Z,11Z,14Z)) 0.000994797 C42H76NO8P {2-hydroxy-5-[7,15,23-trihydroxy-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-3-yl]phenyl}oxidanesulfonic acid 0.000582908 C42H30O13S PGP(a-13:0/a-17:0) 0.000473002 C36H72O13P2 PG(18:0/18:2(9Z,12Z)) 0.000879272 C42H79O10P PG(18:0/18:1(11Z)) 0.000236909 C42H81O10P TG(16:0/14:0/16:1(9Z)) 0.001108817 C49H92O6 PG(18:0/18:0) 0.000367269 C42H83O10P C.I. Food Black 1 0.000966202 C28H21N5O14S4 PE(22:4(7Z,10Z,13Z,16Z)/P-18:0) 0.000432752 C45H82NO7P TG(15:0/14:1(9Z)/18:4(6Z,9Z,12Z,15Z)) 0.000412271 C50H86O6 PS(16:0/20:4(5Z,8Z,11Z,14Z)) 0.000799247 C42H74NO10P SM(d18:1/22:1(13Z)) 0.002234705 C45H89N2O6P Majonoside R2 -0.001205496 C41H70O14 FADH2 (red) -0.001790558 C27H35N9O15P2 ({6-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-7-hydroxy-5-oxo-5H-chromen-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl)[3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]oxidanium -0.002406558 C36H35O20 PS(18:0/18:2(9Z,12Z)) 0.002128812 C42H78NO10P Diguanosine triphosphate 0.001159976 C20H27N10O18P3 PE(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.000297831 C45H76NO8P 1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerol -0.000491914 C41H74O12S PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.00090706 C45H78NO8P PA(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.001223409 C47H71O8P PG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.000640727 C44H75O10P (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 0.000893076 C34H36O22 {4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid -0.000466424 C35H36O18S PA(22:4(7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.000257597 C47H73O8P PS(15:0/22:4(7Z,10Z,13Z,16Z)) -0.000543064 C43H76NO10P Apigenin 4''-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 0.000729991 C37H34O20 2-Decaprenyl-6-methoxyphenol 0.000170358 C57H88O2 TG(16:0/16:0/16:1(9Z)) -0.002103148 C51H96O6 PS(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.000954329 C44H72NO10P PS(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.001190141 C44H74NO10P Acetyl-CoA 0.000159658 C23H38N7O17P3S TG(14:0/15:0/20:5(5Z,8Z,11Z,14Z,17Z)) -0.000633897 C52H90O6 Telithromycin -0.000571766 C43H65N5O10 6-[2,3-dihydroxy-5-({[5-hydroxy-2-(hydroxymethyl)-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -0.001147192 C33H32O24 PA(20:0/24:1(15Z)) -0.001133294 C47H91O8P 2-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 0.000655829 C38H40O20 8-[3,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-6-[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 0.001003963 C46H40O14 PGP(a-13:0/i-20:0) 0.001621595 C39H78O13P2 PG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.001664325 C46H75O10P PG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) -0.000740975 C44H77O10P RPR112698 0.000726006 C44H55NO14 Loquatifolin A 0.002046547 C39H66O18 Vincristine 0.000393179 C46H56N4O10 6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -0.000512494 C37H46O21 Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 5.47E-05 C38H36O21 Amylopectin 4.47E-05 C30H52O26 PGP(16:0/18:0) 0.002074791 C40H80O13P2 PA(20:0/a-25:0) 7.47E-05 C48H95O8P (2E)-Butenoyl-CoA 0.000841362 C25H36N7O17P3S PS(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.001758468 C46H74NO10P 5-(3,4-dihydroxyphenyl)-13-(3-hydroxyphenyl)-18-[3,5,7-trihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol -0.002332309 C45H36O16 TG(15:0/18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 0.000613797 C54H88O6 PI(16:0/18:2(9Z,12Z)) 0.000146746 C43H79O13P 3-O-Sulfogalactosylceramide (d18:1/20:0) 0.000418853 C44H85NO11S Hebevinoside VII -0.001548128 C45H72O14 Momorcharaside A -0.000405328 C42H72O15 Butyryl-CoA 0.002065266 C25H42N7O17P3S PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) 0.001713564 C48H75O10P PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.000691736 C46H77O10P PGP(a-13:0/i-22:0) 0.000653769 C41H82O13P2 TG(14:0/15:0/22:1(13Z)) 0.002245278 C54H102O6 TG(20:4(5Z,8Z,11Z,14Z)/14:0/18:3(9Z,12Z,15Z)) 0.000732045 C55H92O6 Glycerol triheptadecanoate 0.000692185 C54H104O6 (3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside] 0.000985959 C45H74O15 TG(15:0/20:4(5Z,8Z,11Z,14Z)/o-18:0) -2.30E-05 C56H102O5 TG(16:0/16:0/18:0) 0.001119765 C53H102O6 CDP-DG(a-13:0/i-12:0) 0.000319957 C37H67N3O15P2 PC(24:0/P-18:1(11Z)) 0.001805763 C50H98NO7P PE(20:0/24:1(15Z)) 0.001636386 C49H96NO8P PI(16:0/20:4(5Z,8Z,11Z,14Z)) 0.000113765 C45H79O13P PE(20:0/24:0) 0.001222996 C49H98NO8P PC(o-18:0/24:0) -0.000495449 C50H102NO7P TG(15:0/20:1(11Z)/o-18:0) 0.000838436 C56H108O5 PI(16:0/20:2(11Z,14Z)) 0.000872402 C45H83O13P trans-2-Hexenoyl-CoA -0.002373963 C27H44N7O17P3S 2'''',3'''',6''''-Trigalloyliriflophenone 3-C-glucoside 0.001041961 C40H32O22 TG(15:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.001814553 C56H96O6 TG(15:0/16:0/20:3(8Z,11Z,14Z)) -0.000590747 C54H98O6 PE(DiMe(11,3)/MonoMe(13,5)) -0.000818933 C48H84NO10P Triparinarin -0.001352536 C57H86O6 2-Methyl-3-hydroxybutyryl-CoA 0.000418031 C26H44N7O18P3S PG(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.00175087 C50H77O10P PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)) -0.00065443 C48H79O10P CDP-DG(a-13:0/a-13:0) -0.001219777 C38H69N3O15P2 TG(15:0/18:0/20:3(5Z,8Z,11Z)) 3.79E-05 C56H102O6 TG(16:0/20:3(5Z,8Z,11Z)/o-18:0) 0.000430697 C57H106O5 PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.000686703 C44H74O13P2 Sarsasapogenin 3-[4''''-glucosyl-6''''-arabinosylglucoside] 0.001481817 C44H72O17 PE(22:5(4Z,7Z,10Z,13Z,16Z)/24:1(15Z)) -0.000876157 C51H90NO8P 5-(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-13-(4-hydroxy-3-methoxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol -0.000530735 C46H38O18 PS(DiMe(11,3)/MonoMe(11,5)) -0.000264406 C47H78NO12P CDP-DG(a-13:0/i-14:0) 0.000473504 C39H71N3O15P2 PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 0.000862342 C47H81O13P PS(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)) -0.000988825 C50H78NO10P PI(16:0/22:4(10Z,13Z,16Z,19Z)) -0.000333254 C47H83O13P TG(16:0/18:1(9Z)/20:1(11Z)) -0.001090384 C57H106O6 Schidigerasaponin F1 -0.000124778 C44H72O18 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 0.000420665 C41H45O22 6a, 3''-p-Dihydroxypaclitaxel -0.001602738 C45H47NO18 2,3-diene-Valproic acid-CoA -0.001000235 C29H47N7O17P3S PC(20:4(5Z,8Z,11Z,14Z)/24:1(15Z)) 0.000199759 C52H94NO8P PS(DiMe(11,3)/DiMe(11,5)) 0.000862872 C48H80NO12P PE(DiMe(11,5)/MonoMe(13,5)) 0.000283791 C50H88NO10P TG(15:0/18:0/22:5(4Z,7Z,10Z,13Z,16Z)) 0.001536862 C58H102O6 TG(15:0/16:0/22:2(13Z,16Z)) -0.000868438 C56H104O6 PS(20:3(5Z,8Z,11Z)/24:1(15Z)) -0.000118211 C50H90NO10P 6-({8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -0.002002626 C42H40O22 Lyciumin B -0.001549952 C44H52N10O11 Theasinensin F -0.001504893 C44H34O21 6-(3-{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 0.000502477 C42H44O22 (S)-Hydroxyoctanoyl-CoA -0.000132578 C29H50N7O18P3S PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.000774922 C49H83O13P 3-Hydroxy-3-methylglutaryl-CoA 0.000439986 C27H44N7O20P3S PI(18:0/22:4(10Z,13Z,16Z,19Z)) -0.000505774 C49H87O13P Tylosin 0.001628208 C46H77NO17 Soyasaponin II 0.00019452 C47H76O17 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 0.000515208 C52H80NO8P 3-oxo-(2S)-Methylisocapryloyl-CoA 0.000427165 C30H50N7O18P3S PC(22:4(7Z,10Z,13Z,16Z)/24:0) 0.001801977 C54H100NO8P PC(20:0/24:1(15Z)) -0.000603323 C52H102NO8P Disialyllactose 0.001908586 C34H56N2O27 Undecaprenyl diphosphate 0.002134195 C55H92O7P2 TG(18:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) -0.001216708 C61H102O6 TG(18:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z)) -0.002137253 C61H106O6 CDP-DG(a-13:0/18:2(9Z,11Z)) 0.000166461 C43H75N3O15P2 Theaflavonin -0.001991332 C43H36O24 3''-(2'''',3'''',4'''',6''''-Tetrakisgalloylglucosyl)-phloroacetophenone -0.00063687 C42H34O25 TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/o-18:0) 0.001855018 C63H102O5 TG(20:3(5Z,8Z,11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/o-18:0) -0.000550282 C61H104O5 TG(15:0/18:0/22:2(13Z,16Z)) -0.000398482 C58H108O6 Tragopogonsaponin M -0.000129491 C51H76O16 TG(15:0/22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.000887236 C62H106O6 Licoricesaponin F3 0.000494918 C48H72O19 Inositol-P-ceramide 6.94E-05 C50H100NO13P PS(24:1(15Z)/24:1(15Z)) 0.000582192 C54H102NO10P PS(24:0/24:1(15Z)) 0.002133271 C54H104NO10P PC(DiMe(13,5)/MonoMe(13,5)) -0.001026817 C55H99NO10P TG(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/o-18:0) 0.001528006 C65H110O5 TG(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/o-18:0) -0.000877294 C63H112O5 Glycerol trinonadecanoate -0.000725494 C60H116O6 Betavulgaroside VI 0.001927617 C47H72O21 TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.002234541 C65H96O6 CDP-DG(16:1(9Z)/18:2(9Z,12Z)) -0.000408659 C46H79N3O15P2 Ziziphin 0.000250318 C51H80O18 TG(15:0/24:1(15Z)/22:2(13Z,16Z)) -0.001859335 C64H118O6 TG(24:0/20:3(5Z,8Z,11Z)/o-18:0) -0.002237321 C65H122O5 Licoricesaponin A3 0.000879032 C48H72O21 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) -0.000634476 C45H49O25 Maltohexaose 0.000861795 C36H62O31 Pentadecanoyl Coenzyme A -0.000515361 C36H64N7O17P3S Dodecaprenyl diphosphate -0.001459882 C60H100O7P2 TG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)) -0.000322045 C66H106O6 TG(22:1(13Z)/19:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) -0.000846135 C66H110O6 CDP-DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)) -0.000778407 C48H79N3O15P2 METABOLITES_END #END