#METABOLOMICS WORKBENCH rmogul_20221104_035327 DATATRACK_ID:3552 STUDY_ID:ST002380 ANALYSIS_ID:AN003879 VERSION 1 CREATED_ON 12-01-2022 #PROJECT PR:PROJECT_TITLE Metabolomic Profiling of the Spacecraft-Associated Microorganisms. PR:PROJECT_TYPE biochemistry PR:PROJECT_SUMMARY Maintaining low biological contamination in cleanroom-type facilities are PR:PROJECT_SUMMARY critical components to spacecraft assembly (Rummel, 1992; NASA, 2011; Frick et PR:PROJECT_SUMMARY al., 2014) and crewed spacecraft exploration (Spry et al., 2020). In this PR:PROJECT_SUMMARY project we are profiling the metabolomes of cleanroom-associated microorganisms. PR:INSTITUTE California State Polytechnic University, Pomona PR:DEPARTMENT Chemistry & Biochemistry PR:LABORATORY mogul lab PR:LAST_NAME mogul PR:FIRST_NAME rakesh PR:ADDRESS 3801 w. temple ave. PR:EMAIL rmogul@cpp.edu PR:PHONE 9098694309 PR:FUNDING_SOURCE NASA PR:DOI http://dx.doi.org/10.21228/M8XH73 #STUDY ST:STUDY_TITLE Metabolomic and Cultivation Insights into the Tolerance of the ST:STUDY_TITLE Spacecraft-Associated Acinetobacter Towards Kleenol 30, a Cleanroom Floor ST:STUDY_TITLE Detergent ST:STUDY_TYPE research ST:STUDY_SUMMARY To ensure cleanliness, NASA spacecraft are assembled in cleanroom facilities, ST:STUDY_SUMMARY where floors are routinely cleansed with Kleenol 30 (K30), an alkaline ST:STUDY_SUMMARY detergent. Through metabolomic and cultivation approaches, we show that cultures ST:STUDY_SUMMARY of spacecraft-associated Acinetobacter tolerate up to 1% v/v K30 and are fully ST:STUDY_SUMMARY inhibited at ≥2%; in comparison, NASA cleanrooms are cleansed with 0.8% K30. ST:STUDY_SUMMARY For A. johnsonii 2P08AA (isolated from a cleanroom floor), cultivations with ST:STUDY_SUMMARY 0.1% v/v K30 yield (1) limited changes in the intracellular metabolome and (2) ST:STUDY_SUMMARY increases in extracellular sugar acids, monosaccharides, organic acids, and ST:STUDY_SUMMARY fatty acids. For A. radioresistens 50v1 (isolated from a spacecraft surface), ST:STUDY_SUMMARY cultivations yield (1) differential changes in intracellular amino acids, ST:STUDY_SUMMARY compatible solutes, nucleotide-related metabolites, dicarboxylic acids, and ST:STUDY_SUMMARY saturated fatty acids and (2) substantial yet differential impacts to ST:STUDY_SUMMARY extracellular sugar acids, monosaccharides, and organic acids. These combined ST:STUDY_SUMMARY results suggest that (1) K30 manifests strain-dependent impacts on the ST:STUDY_SUMMARY intracellular metabolomes and (2) K30 influences extracellular trace element ST:STUDY_SUMMARY acquisition in both strains. Hence, this work lends support towards the ST:STUDY_SUMMARY hypothesis that repeated cleansing during spacecraft assembly serve as selective ST:STUDY_SUMMARY pressures that promote tolerances towards the cleaning conditions. ST:INSTITUTE California State Polytechnic University, Pomona ST:DEPARTMENT Chemistry & Biochemistry ST:LAST_NAME mogul ST:FIRST_NAME rakesh ST:ADDRESS 3801 w. temple ave. ST:EMAIL rmogul@cpp.edu ST:PHONE 9098694309 ST:SUBMIT_DATE 2022-11-04 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Acinetobacter SU:TAXONOMY_ID Acinetobacter SU:GENDER Not applicable #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 22 strain:A. johnsonii 2P08AA | type:broth | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 23 strain:A. johnsonii 2P08AA | type:broth | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 24 strain:A. johnsonii 2P08AA | type:broth | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 19 strain:A. johnsonii 2P08AA | type:broth | treatment:0% K30 SUBJECT_SAMPLE_FACTORS - 20 strain:A. johnsonii 2P08AA | type:broth | treatment:0% K31 SUBJECT_SAMPLE_FACTORS - 21 strain:A. johnsonii 2P08AA | type:broth | treatment:0% K32 SUBJECT_SAMPLE_FACTORS - 10 strain:A. johnsonii 2P08AA | type:cell | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 11 strain:A. johnsonii 2P08AA | type:cell | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 12 strain:A. johnsonii 2P08AA | type:cell | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 7 strain:A. johnsonii 2P08AA | type:cell | treatment:0% K30 SUBJECT_SAMPLE_FACTORS - 8 strain:A. johnsonii 2P08AA | type:cell | treatment:0% K31 SUBJECT_SAMPLE_FACTORS - 9 strain:A. johnsonii 2P08AA | type:cell | treatment:0% K32 SUBJECT_SAMPLE_FACTORS - 16 strain:A. radioresistens 50v1 | type:broth | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 17 strain:A. radioresistens 50v1 | type:broth | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 18 strain:A. radioresistens 50v1 | type:broth | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 13 strain:A. radioresistens 50v1 | type:broth | treatment:0% K30 SUBJECT_SAMPLE_FACTORS - 14 strain:A. radioresistens 50v1 | type:broth | treatment:0% K30 SUBJECT_SAMPLE_FACTORS - 15 strain:A. radioresistens 50v1 | type:broth | treatment:0% K30 SUBJECT_SAMPLE_FACTORS - 4 strain:A. radioresistens 50v1 | type:cell | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 5 strain:A. radioresistens 50v1 | type:cell | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 6 strain:A. radioresistens 50v1 | type:cell | treatment:0.1% K30 SUBJECT_SAMPLE_FACTORS - 1 strain:A. radioresistens 50v1 | type:cell | treatment:0% K30 SUBJECT_SAMPLE_FACTORS - 2 strain:A. radioresistens 50v1 | type:cell | treatment:0% K30 SUBJECT_SAMPLE_FACTORS - 3 strain:A. radioresistens 50v1 | type:cell | treatment:0% K30 #COLLECTION CO:COLLECTION_SUMMARY see attached CO:COLLECTION_PROTOCOL_FILENAME cultivation_methods.pdf CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY 0% vs. 0.1% v/v kleenol 30, 0.2x M9, 25 µM Fe, 28˚C #SAMPLEPREP SP:SAMPLEPREP_SUMMARY see attached SP:SAMPLEPREP_PROTOCOL_FILENAME GCTOFMS_methods.pdf #CHROMATOGRAPHY CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:CHROMATOGRAPHY_TYPE GC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:MS_COMMENTS Electron ionization was conducted as 70 eV with an ion source temperature of MS:MS_COMMENTS 250°C. Spectra were recorded using an acquisition rate of 17 scans/second MS:MS_COMMENTS across a mass range of 85-500 Da. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 22 23 24 19 20 21 10 11 12 7 8 9 16 17 18 13 14 15 4 5 6 1 2 3 Factors strain:A. johnsonii 2P08AA | type:broth | treatment:0.1% K30 strain:A. johnsonii 2P08AA | type:broth | treatment:0.1% K30 strain:A. johnsonii 2P08AA | type:broth | treatment:0.1% K30 strain:A. johnsonii 2P08AA | type:broth | treatment:0% K30 strain:A. johnsonii 2P08AA | type:broth | treatment:0% K31 strain:A. johnsonii 2P08AA | type:broth | treatment:0% K32 strain:A. johnsonii 2P08AA | type:cell | treatment:0.1% K30 strain:A. johnsonii 2P08AA | type:cell | treatment:0.1% K30 strain:A. johnsonii 2P08AA | type:cell | treatment:0.1% K30 strain:A. johnsonii 2P08AA | type:cell | treatment:0% K30 strain:A. johnsonii 2P08AA | type:cell | treatment:0% K31 strain:A. johnsonii 2P08AA | type:cell | treatment:0% K32 strain:A. radioresistens 50v1 | type:broth | treatment:0.1% K30 strain:A. radioresistens 50v1 | type:broth | treatment:0.1% K30 strain:A. radioresistens 50v1 | type:broth | treatment:0.1% K30 strain:A. radioresistens 50v1 | type:broth | treatment:0% K30 strain:A. radioresistens 50v1 | type:broth | treatment:0% K30 strain:A. radioresistens 50v1 | type:broth | treatment:0% K30 strain:A. radioresistens 50v1 | type:cell | treatment:0.1% K30 strain:A. radioresistens 50v1 | type:cell | treatment:0.1% K30 strain:A. radioresistens 50v1 | type:cell | treatment:0.1% K30 strain:A. radioresistens 50v1 | type:cell | treatment:0% K30 strain:A. radioresistens 50v1 | type:cell | treatment:0% K30 strain:A. radioresistens 50v1 | type:cell | treatment:0% K30 1_3-diaminopropane 1469.0000 1224.0000 10755.0000 934.0000 2882.0000 2494.0000 2385462.0000 1556525.0000 1596471.0000 4042359.0000 1905653.0000 2636470.0000 4271.0000 1648.0000 5588.0000 1484.0000 2569.0000 2436.0000 183296.0000 175181.0000 227025.0000 1376302.0000 631292.0000 492259.0000 1-hexadecanol 1479.0000 1704.0000 1225.0000 1125.0000 1962.0000 2351.0000 4827.0000 1890.0000 1927.0000 4659.0000 4384.0000 3262.0000 1829.0000 1596.0000 1258.0000 742.0000 917.0000 1066.0000 2783.0000 3903.0000 1113.0000 1382.0000 1260.0000 1325.0000 1-monoolein 1110.0000 14162.0000 12474.0000 1010.0000 15537.0000 15775.0000 53171.0000 14291.0000 15305.0000 9557.0000 16044.0000 8543.0000 1996.0000 57075.0000 93687.0000 1894.0000 1424.0000 15746.0000 41482.0000 101679.0000 31047.0000 35189.0000 25543.0000 18845.0000 1-monopalmitin 2525.0000 457.0000 1172.0000 2068.0000 680.0000 629.0000 4895.0000 2596.0000 3671.0000 1481.0000 6561.0000 2277.0000 1386.0000 800.0000 893.0000 706.0000 854.0000 1468.0000 6699.0000 5978.0000 2126.0000 1598.0000 1550.0000 856.0000 1-monostearin 7617.0000 702.0000 2128.0000 3286.0000 1259.0000 2093.0000 1800.0000 1793.0000 2177.0000 1243.0000 3183.0000 1947.0000 1166.0000 572.0000 363.0000 951.0000 1423.0000 1958.0000 10883.0000 1247.0000 1402.0000 2452.0000 1291.0000 1578.0000 2_4-diaminobutyric acid 712.0000 1331.0000 1317.0000 1045.0000 718.0000 2209.0000 939.0000 1589.0000 3898.0000 1621.0000 2976.0000 769.0000 1259.0000 2179.0000 1197.0000 865.0000 1267.0000 721.0000 2530.0000 1431.0000 654.0000 555.0000 1930.0000 1184.0000 2_5-dihydroxypyrazine NIST 1304.0000 1783.0000 1244.0000 1178.0000 1197.0000 2183.0000 5254.0000 11459.0000 9498.0000 17167.0000 28027.0000 12270.0000 2269.0000 1277.0000 1558.0000 1131.0000 1640.0000 1144.0000 4641.0000 5376.0000 6240.0000 19077.0000 24787.0000 22269.0000 2-aminobutyric acid 1790.0000 1596.0000 1721.0000 1516.0000 1517.0000 2271.0000 2519.0000 2137.0000 4416.0000 2575.0000 2842.0000 1347.0000 2198.0000 1604.0000 2221.0000 1082.0000 1022.0000 1014.0000 2538.0000 2011.0000 1474.0000 2003.0000 2301.0000 1802.0000 2-deoxypentitol NIST 1178.0000 1151.0000 970.0000 1377.0000 770.0000 1816.0000 1310.0000 1098.0000 2786.0000 1337.0000 2094.0000 1019.0000 1283.0000 1150.0000 1255.0000 839.0000 1549.0000 634.0000 2192.0000 1489.0000 1206.0000 898.0000 981.0000 524.0000 2-deoxytetronic acid 1163.0000 964.0000 625.0000 2179.0000 1671.0000 2018.0000 2289.0000 2308.0000 2233.0000 1466.0000 1873.0000 2203.0000 771.0000 1103.0000 1002.0000 1808.0000 1124.0000 1624.0000 1426.0000 2297.0000 1217.0000 1238.0000 1868.0000 1134.0000 2-hydroxybutanoic acid 12251.0000 15334.0000 12118.0000 1029.0000 2144.0000 2436.0000 2040.0000 1152.0000 1820.0000 796.0000 2184.0000 1907.0000 698.0000 9171.0000 2346.0000 16697.0000 13222.0000 1270.0000 1624.0000 3275.0000 999.0000 1366.0000 632.0000 1144.0000 2-hydroxyglutaric acid 2080.0000 1292.0000 1312.0000 3208.0000 2139.0000 1272.0000 15897.0000 7160.0000 3204.0000 1235.0000 2915.0000 1308.0000 1627.0000 2661.0000 1980.0000 3350.0000 2695.0000 3640.0000 1339.0000 5030.0000 3380.0000 3986.0000 5575.0000 4142.0000 2-hydroxyhexanoic acid 1027.0000 1898.0000 1567.0000 1663.0000 606.0000 2005.0000 1092.0000 1779.0000 2515.0000 1426.0000 2953.0000 2035.0000 2171.0000 1819.0000 2571.0000 1059.0000 1405.0000 1388.0000 812.0000 2405.0000 881.0000 794.0000 1626.0000 661.0000 2-hydroxyvaleric acid 3650.0000 3091.0000 2066.0000 3286.0000 2806.0000 3001.0000 1820.0000 2054.0000 3065.0000 5176.0000 2811.0000 2010.0000 3824.0000 2444.0000 2037.0000 4019.0000 3438.0000 2702.0000 756.0000 3078.0000 3394.0000 3146.0000 4690.0000 2287.0000 2-isopropylmalic acid 4400.0000 3541.0000 3643.0000 4925.0000 5663.0000 4203.0000 14378.0000 2188.0000 2400.0000 2076.0000 2884.0000 1295.0000 1894.0000 3670.0000 2747.0000 2598.0000 2858.0000 3630.0000 2040.0000 3022.0000 976.0000 1847.0000 1636.0000 2035.0000 2-ketoadipic acid 7146.0000 5471.0000 5478.0000 8095.0000 7688.0000 10743.0000 9029.0000 8410.0000 10663.0000 7676.0000 8314.0000 5300.0000 9049.0000 8692.0000 6249.0000 9041.0000 7988.0000 7056.0000 7980.0000 10017.0000 6212.0000 7136.0000 13071.0000 27034.0000 2-methylglutaric acid 1514.0000 1272.0000 1078.0000 2503.0000 1137.0000 1394.0000 1620.0000 1182.0000 1459.0000 1071.0000 2878.0000 944.0000 1190.0000 2322.0000 1218.0000 1110.0000 1225.0000 1679.0000 1187.0000 1030.0000 790.0000 1312.0000 1881.0000 1213.0000 2-methylglyceric acid NIST 3066.0000 4381.0000 4181.0000 1991.0000 1997.0000 3521.0000 6869.0000 2283.0000 2886.0000 995.0000 5111.0000 806.0000 5609.0000 6597.0000 4753.0000 2382.0000 3017.0000 3374.0000 1537.0000 1255.0000 1246.0000 1503.0000 1427.0000 755.0000 2-monoolein 1021.0000 831.0000 608.0000 1070.0000 746.0000 1420.0000 36437.0000 10843.0000 6889.0000 5283.0000 7036.0000 5330.0000 1494.0000 867.0000 385.0000 1314.0000 1598.0000 1057.0000 240293.0000 260908.0000 67891.0000 6234.0000 7021.0000 4348.0000 3-(3-hydroxyphenyl)propionic acid 1171.0000 750.0000 881.0000 806.0000 1642.0000 2477.0000 1258.0000 2308.0000 3001.0000 974.0000 2136.0000 1304.0000 1134.0000 1339.0000 1733.0000 914.0000 1756.0000 1065.0000 1421.0000 2043.0000 731.0000 974.0000 1051.0000 2101.0000 3_4-dihydroxybenzoic acid 2610.0000 2092.0000 2322.0000 3853.0000 5339.0000 4994.0000 2859.0000 2331.0000 1893.0000 1716.0000 2423.0000 1046.0000 1839.0000 1633.0000 1501.0000 2378.0000 2058.0000 812.0000 998.0000 1678.0000 477.0000 1144.0000 1826.0000 928.0000 3-(4-hydroxyphenyl)propionic acid 1377.0000 917.0000 783.0000 1160.0000 1923.0000 2448.0000 1043.0000 2429.0000 1675.0000 1382.0000 2094.0000 1641.0000 1059.0000 768.0000 2316.0000 1255.0000 783.0000 865.0000 1347.0000 1201.0000 865.0000 1527.0000 2515.0000 2329.0000 3_6-anhydro-D-galactose 880.0000 781.0000 586.0000 1896.0000 1251.0000 1578.0000 754.0000 1075.0000 2258.0000 1154.0000 1990.0000 869.0000 1039.0000 882.0000 1356.0000 632.0000 1048.0000 579.0000 2221.0000 1212.0000 849.0000 1202.0000 1664.0000 555.0000 3-hydroxybenzoic acid 1287.0000 878.0000 1066.0000 2392.0000 4071.0000 3191.0000 1762.0000 2208.0000 2239.0000 1097.0000 2592.0000 1838.0000 1762.0000 1828.0000 2031.0000 1378.0000 1827.0000 1424.0000 1751.0000 1766.0000 1058.0000 1649.0000 2637.0000 2066.0000 3-hydroxybutyric acid 10213.0000 8363.0000 5570.0000 8944.0000 8366.0000 11477.0000 10561.0000 7301.0000 11822.0000 6964.0000 2893.0000 6685.0000 12778.0000 7317.0000 11070.0000 13233.0000 6591.0000 11574.0000 9062.0000 8454.0000 6993.0000 6185.0000 5537.0000 5960.0000 3-hydroxypalmitic acid 671.0000 360.0000 749.0000 776.0000 1070.0000 1022.0000 2422.0000 1992.0000 2220.0000 2045.0000 2514.0000 2310.0000 1955.0000 1290.0000 345.0000 540.0000 1300.0000 553.0000 1788.0000 4015.0000 735.0000 1082.0000 1842.0000 838.0000 3-hydroxyphenylacetic acid 1123.0000 822.0000 1140.0000 1377.0000 814.0000 1405.0000 1668.0000 1355.0000 1699.0000 736.0000 1879.0000 861.0000 792.0000 1256.0000 1232.0000 623.0000 1346.0000 625.0000 1763.0000 1599.0000 618.0000 804.0000 779.0000 1446.0000 3-hydroxypropionic acid 1619.0000 1091.0000 1007.0000 1530.0000 2241.0000 1837.0000 2868.0000 1502.0000 3095.0000 1479.0000 5102.0000 1144.0000 3307.0000 1640.0000 1438.0000 1771.0000 1171.0000 2159.0000 1502.0000 3327.0000 1405.0000 1940.0000 1269.0000 1602.0000 3-phenyllactic acid 1810.0000 1978.0000 1308.0000 2390.0000 1594.0000 1508.0000 7629.0000 1690.0000 2406.0000 1406.0000 3335.0000 1337.0000 1268.0000 1951.0000 1226.0000 2064.0000 2237.0000 1594.0000 1964.0000 2892.0000 911.0000 1138.0000 1939.0000 1610.0000 3-phosphoglycerate 1038.0000 1629.0000 1484.0000 991.0000 1591.0000 635.0000 4817.0000 20412.0000 31664.0000 45592.0000 52212.0000 21725.0000 600.0000 1536.0000 641.0000 793.0000 1106.0000 804.0000 3852.0000 26575.0000 11935.0000 40968.0000 57130.0000 70555.0000 4-aminobutyric acid 1024.0000 848.0000 768.0000 1452.0000 1570.0000 1776.0000 1194.0000 1118.0000 2157.0000 1071.0000 1720.0000 1483.0000 2051.0000 1279.0000 1084.0000 821.0000 1572.0000 1357.0000 3205.0000 991.0000 2057.0000 1352.0000 543.0000 1028.0000 4-hydroxybenzoate 7338.0000 4241.0000 3993.0000 7035.0000 9943.0000 5865.0000 2181.0000 3425.0000 2862.0000 1723.0000 1864.0000 2137.0000 6560.0000 9935.0000 7524.0000 9340.0000 7992.0000 11176.0000 2676.0000 1554.0000 2555.0000 2485.0000 2958.0000 2064.0000 4-hydroxybutyric acid 1211.0000 1581.0000 1731.0000 1874.0000 833.0000 1307.0000 3470.0000 1776.0000 2339.0000 2085.0000 3554.0000 1708.0000 884.0000 1422.0000 721.0000 2902.0000 2632.0000 1767.0000 1583.0000 3489.0000 954.0000 1297.0000 1160.0000 738.0000 4-hydroxyphenylacetic acid 1448.0000 1753.0000 1417.0000 1422.0000 2871.0000 1729.0000 2660.0000 1764.0000 1524.0000 2135.0000 2139.0000 891.0000 957.0000 1488.0000 884.0000 1520.0000 1776.0000 754.0000 2284.0000 2121.0000 741.0000 829.0000 1315.0000 808.0000 5-aminovaleric acid 935.0000 1103.0000 1201.0000 956.0000 1970.0000 1830.0000 983.0000 1956.0000 2166.0000 1116.0000 1398.0000 1120.0000 1252.0000 1851.0000 1001.0000 819.0000 1276.0000 722.0000 1626.0000 1173.0000 923.0000 873.0000 1525.0000 1177.0000 5^-deoxy-5^-methylthioadenosine 1373.0000 1503.0000 1961.0000 1206.0000 1662.0000 2593.0000 4440.0000 3554.0000 4798.0000 5335.0000 9317.0000 3624.0000 2064.0000 1268.0000 881.0000 1382.0000 2404.0000 1723.0000 4062.0000 4543.0000 2974.0000 15581.0000 15271.0000 15604.0000 5-hydroxymethyl-2-furoic acid NIST 752.0000 1738.0000 1323.0000 1864.0000 892.0000 1088.0000 1273.0000 1995.0000 2553.0000 1071.0000 2667.0000 1353.0000 1571.0000 1517.0000 1176.0000 1162.0000 1163.0000 1845.0000 2007.0000 952.0000 579.0000 708.0000 1194.0000 1792.0000 6-deoxygalactofuranose NIST 987.0000 1334.0000 729.0000 1124.0000 1538.0000 2643.0000 660.0000 1322.0000 1251.0000 845.0000 1344.0000 508.0000 1150.0000 1465.0000 1181.0000 484.0000 1387.0000 533.0000 1507.0000 1909.0000 607.0000 594.0000 714.0000 747.0000 6-deoxyglucitol NIST 835.0000 1270.0000 517.0000 1582.0000 924.0000 2125.0000 1283.0000 2057.0000 1310.0000 1202.0000 2365.0000 1093.0000 668.0000 1414.0000 1821.0000 1487.0000 980.0000 568.0000 1752.0000 1009.0000 643.0000 1158.0000 862.0000 1282.0000 6-deoxyglucose 1921.0000 1453.0000 2221.0000 999.0000 3128.0000 1823.0000 1704.0000 2617.0000 2325.0000 1865.0000 2207.0000 1653.0000 1516.0000 1928.0000 1966.0000 1362.0000 2585.0000 1053.0000 2419.0000 3017.0000 4783.0000 3840.0000 4095.0000 4339.0000 aconitic acid 459.0000 1093.0000 808.0000 858.0000 1272.0000 1307.0000 1107.0000 1379.0000 1710.0000 3798.0000 3304.0000 1074.0000 1217.0000 984.0000 2301.0000 537.0000 1710.0000 621.0000 1539.0000 1178.0000 790.0000 1730.0000 1884.0000 1055.0000 adenine 1167.0000 795.0000 1863.0000 1029.0000 1526.0000 664.0000 46598.0000 38538.0000 31318.0000 36789.0000 74819.0000 21613.0000 1152.0000 1398.0000 607.0000 431.0000 849.0000 425.0000 36631.0000 50810.0000 65600.0000 130447.0000 64109.0000 102296.0000 adenosine 623.0000 1066.0000 651.0000 717.0000 741.0000 649.0000 1418.0000 1049.0000 2202.0000 3734.0000 3426.0000 1835.0000 1050.0000 876.0000 1059.0000 986.0000 860.0000 991.0000 1579.0000 543.0000 1256.0000 11057.0000 9856.0000 4684.0000 adenosine-5-monophosphate 792.0000 747.0000 674.0000 503.0000 539.0000 576.0000 28049.0000 19966.0000 28435.0000 110197.0000 197858.0000 119257.0000 1489.0000 789.0000 184.0000 280.0000 809.0000 1133.0000 19988.0000 12887.0000 64401.0000 166107.0000 134462.0000 135098.0000 adipic acid 3973.0000 3549.0000 3750.0000 8062.0000 5932.0000 7984.0000 6966.0000 5915.0000 5450.0000 4587.0000 8114.0000 3753.0000 14593.0000 4711.0000 5199.0000 2442.0000 5490.0000 12834.0000 12288.0000 8660.0000 38283.0000 6147.0000 3847.0000 2921.0000 alanine 3042.0000 3073.0000 3336.0000 3437.0000 3677.0000 7166.0000 23518.0000 36812.0000 56124.0000 33408.0000 43592.0000 39571.0000 3447.0000 4065.0000 2767.0000 2942.0000 1943.0000 3109.0000 81892.0000 38717.0000 66759.0000 34564.0000 49763.0000 35506.0000 alanine-alanine 1905.0000 1383.0000 2311.0000 2248.0000 2220.0000 2585.0000 27144.0000 24168.0000 16597.0000 17967.0000 26821.0000 13715.0000 2046.0000 2620.0000 2090.0000 1387.0000 1929.0000 2318.0000 10446.0000 8067.0000 13850.0000 18735.0000 17297.0000 19301.0000 alpha-ketoglutarate 295886.0000 1000.0000 1126.0000 467063.0000 227171.0000 1139.0000 104635.0000 13143.0000 5994.0000 3181.0000 5853.0000 5847.0000 1451.0000 13130.0000 16248.0000 60123.0000 93542.0000 122738.0000 3666.0000 4441.0000 1988.0000 2013.0000 1018.0000 2051.0000 arabinose 3849.0000 5644.0000 4278.0000 11215.0000 14937.0000 15240.0000 3928.0000 5479.0000 3466.0000 6931.0000 8325.0000 8102.0000 3447.0000 3949.0000 3766.0000 7910.0000 5278.0000 7149.0000 2885.0000 3442.0000 5397.0000 7796.0000 6356.0000 7559.0000 arachidic acid 2972.0000 5471.0000 2468.0000 12419.0000 2635.0000 1697.0000 7152.0000 7351.0000 6127.0000 4011.0000 10244.0000 6357.0000 4479.0000 2617.0000 2516.0000 1741.0000 1781.0000 2881.0000 7903.0000 6723.0000 14666.0000 14070.0000 9528.0000 6835.0000 aspartic acid 1924.0000 1340.0000 2619.0000 3924.0000 3284.0000 3953.0000 24691.0000 202104.0000 446586.0000 52116.0000 92006.0000 146773.0000 3480.0000 2922.0000 2290.0000 1841.0000 2259.0000 2538.0000 183645.0000 95454.0000 122370.0000 168297.0000 164687.0000 210412.0000 behenic acid 31869.0000 96124.0000 73058.0000 3373.0000 919.0000 1385.0000 63337.0000 69839.0000 74662.0000 4477.0000 4868.0000 4486.0000 6948.0000 2506.0000 4062.0000 2484.0000 1644.0000 1556.0000 63544.0000 90179.0000 5902.0000 7407.0000 4406.0000 3923.0000 beta-alanine 947.0000 1544.0000 1471.0000 2304.0000 4216.0000 9571.0000 1642.0000 11112.0000 20138.0000 2756.0000 6410.0000 10843.0000 2816.0000 1992.0000 6225.0000 2562.0000 1745.0000 6823.0000 5971.0000 4493.0000 6057.0000 13973.0000 10775.0000 10431.0000 beta-gentiobiose 769.0000 667.0000 656.0000 561.0000 1097.0000 1578.0000 905.0000 1077.0000 1589.0000 971.0000 1428.0000 1222.0000 766.0000 622.0000 188.0000 438.0000 672.0000 1499.0000 2096.0000 2786.0000 1594.0000 2400.0000 2147.0000 1479.0000 beta-glycerolphosphate 936.0000 1981.0000 2392.0000 1166.0000 925.0000 2739.0000 8537.0000 5980.0000 5264.0000 6832.0000 14898.0000 6165.0000 3011.0000 1855.0000 898.0000 1829.0000 3336.0000 5755.0000 6888.0000 9452.0000 9189.0000 8013.0000 7215.0000 9401.0000 beta-hydroxymyristic acid 1255.0000 989.0000 2651.0000 865.0000 1055.0000 1568.0000 957.0000 486.0000 2629.0000 975.0000 1735.0000 847.0000 594.0000 993.0000 889.0000 1281.0000 938.0000 692.0000 2032.0000 2011.0000 564.0000 888.0000 537.0000 459.0000 beta-sitosterol 1284.0000 564.0000 366.0000 496.0000 810.0000 638.0000 1571.0000 714.0000 1748.0000 1544.0000 3215.0000 1273.0000 1879.0000 749.0000 279.0000 863.0000 1017.0000 822.0000 2754.0000 1290.0000 1264.0000 735.0000 1570.0000 991.0000 bisphosphoglycerol NIST 1046.0000 844.0000 786.0000 664.0000 1464.0000 1724.0000 1032.0000 1823.0000 5030.0000 6484.0000 585.0000 1428.0000 1075.0000 953.0000 421.0000 1381.0000 735.0000 738.0000 5685.0000 7595.0000 1437.0000 4245.0000 51937.0000 47494.0000 butyrolactam NIST 632.0000 2047.0000 1100.0000 2423.0000 851.0000 1825.0000 1734.0000 914.0000 3219.0000 2016.0000 4493.0000 1481.0000 3002.0000 1577.0000 1755.0000 1140.0000 753.0000 1529.0000 1706.0000 2309.0000 733.0000 1308.0000 1945.0000 1258.0000 capric acid 1924.0000 1163.0000 1650.0000 1830.0000 2760.0000 2913.0000 1740.0000 3100.0000 1953.0000 1702.0000 2279.0000 1701.0000 3690.0000 1937.0000 1646.0000 1929.0000 535.0000 1015.0000 1139.0000 3307.0000 1259.0000 3478.0000 1901.0000 1389.0000 cerotinic acid 2191.0000 1932.0000 1914.0000 1348.0000 1321.0000 859.0000 2625.0000 1812.0000 2356.0000 2397.0000 3357.0000 2769.0000 1907.0000 1077.0000 387.0000 790.0000 1011.0000 1588.0000 1378.0000 1833.0000 4012.0000 2701.0000 3132.0000 1322.0000 citramalic acid 11537.0000 11803.0000 9954.0000 17294.0000 30190.0000 39485.0000 2133.0000 2224.0000 2103.0000 1059.0000 1808.0000 2104.0000 2343.0000 2681.0000 1735.0000 3419.0000 3310.0000 4286.0000 1002.0000 2093.0000 660.0000 1037.0000 1214.0000 907.0000 citric acid 3548.0000 20577.0000 15114.0000 4364.0000 5588.0000 4381.0000 63593.0000 27445.0000 28170.0000 24600.0000 38976.0000 18805.0000 16047.0000 20902.0000 17658.0000 10775.0000 4569.0000 17668.0000 27255.0000 44624.0000 100278.0000 134324.0000 108868.0000 52215.0000 citrulline 844.0000 564.0000 641.0000 1475.0000 1215.0000 1478.0000 4030.0000 2748.0000 2990.0000 9738.0000 8888.0000 3767.0000 1152.0000 1761.0000 1270.0000 833.0000 1267.0000 724.0000 4549.0000 3301.0000 4218.0000 13488.0000 13218.0000 8471.0000 conduritol-beta-epoxide 931.0000 506.0000 819.0000 718.0000 1402.0000 2215.0000 773.0000 2259.0000 1891.0000 1347.0000 1320.0000 1208.0000 900.0000 1585.0000 986.0000 790.0000 1019.0000 931.0000 1733.0000 1796.0000 445.0000 950.0000 987.0000 996.0000 cytidine-5-monophosphate 1045.0000 1152.0000 1083.0000 1012.0000 1155.0000 2032.0000 31473.0000 34429.0000 39209.0000 22368.0000 53436.0000 23906.0000 826.0000 2088.0000 981.0000 1120.0000 1941.0000 510.0000 24653.0000 30140.0000 32619.0000 23942.0000 16150.0000 15502.0000 cytosin 926.0000 705.0000 823.0000 1473.0000 1179.0000 1176.0000 2610.0000 6508.0000 4854.0000 2052.0000 5754.0000 2438.0000 1634.0000 1883.0000 1221.0000 1030.0000 1445.0000 712.0000 2911.0000 3963.0000 5046.0000 10735.0000 3583.0000 2793.0000 D-erythro-Sphingosine 1158.0000 719.0000 962.0000 413.0000 664.0000 317.0000 1450.0000 1447.0000 1355.0000 1486.0000 1147.0000 531.0000 1117.0000 1580.0000 891.0000 717.0000 557.0000 334.0000 2386.0000 1556.0000 607.0000 692.0000 293.0000 325.0000 elaidic acid 6013.0000 3277.0000 5337.0000 4511.0000 23875.0000 19979.0000 103451.0000 669823.0000 635419.0000 100576.0000 81181.0000 115860.0000 52913.0000 5714.0000 14021.0000 7302.0000 9870.0000 27253.0000 174231.0000 1146293.0000 869853.0000 88105.0000 630356.0000 632075.0000 ergosterol 1380.0000 728.0000 275.0000 644.0000 644.0000 296.0000 2717.0000 218.0000 602.0000 773.0000 1986.0000 972.0000 1355.0000 534.0000 211.0000 723.0000 621.0000 975.0000 1266.0000 1597.0000 241.0000 875.0000 815.0000 641.0000 erythronic acid 1957.0000 2354.0000 2400.0000 2186.0000 1860.0000 1156.0000 2091.0000 1577.0000 2674.0000 1020.0000 1946.0000 1866.0000 3141.0000 973.0000 1736.0000 640.0000 1698.0000 1881.0000 1810.0000 1422.0000 712.0000 559.0000 1191.0000 1002.0000 ethanolamine 41230.0000 159395.0000 195454.0000 21540.0000 24300.0000 24874.0000 807949.0000 1125592.0000 1310236.0000 437624.0000 389153.0000 492308.0000 191642.0000 85757.0000 200095.0000 98440.0000 64180.0000 112686.0000 372598.0000 639213.0000 497338.0000 744820.0000 788100.0000 713008.0000 ferulic acid 916.0000 564.0000 1046.0000 1315.0000 1039.0000 1076.0000 766.0000 416.0000 2690.0000 1325.0000 1513.0000 778.0000 740.0000 590.0000 513.0000 811.0000 1236.0000 523.0000 1578.0000 1389.0000 433.0000 908.0000 1101.0000 117.0000 fructose 7449.0000 12612.0000 11405.0000 2022.0000 2896.0000 2041.0000 2052.0000 4912.0000 2883.0000 14512.0000 21469.0000 3062.0000 5232.0000 5556.0000 3365.0000 2695.0000 3215.0000 4387.0000 6170.0000 7446.0000 2799.0000 49069.0000 31567.0000 3687.0000 fructose-6-phosphate 1198.0000 958.0000 745.0000 1453.0000 583.0000 1173.0000 115726.0000 67985.0000 36618.0000 35219.0000 264644.0000 65027.0000 1687.0000 7167.0000 1715.0000 2702.0000 2312.0000 1145.0000 11533.0000 157928.0000 44370.0000 66148.0000 79639.0000 70292.0000 fucose 874.0000 538.0000 1332.0000 1361.0000 1118.0000 2157.0000 1304.0000 1306.0000 2058.0000 1297.0000 2350.0000 794.0000 1311.0000 2174.0000 1302.0000 817.0000 1786.0000 1862.0000 1177.0000 1550.0000 1009.0000 1320.0000 1202.0000 1196.0000 fumaric acid 12655.0000 3544.0000 5848.0000 2037.0000 12341.0000 12754.0000 166774.0000 78689.0000 34270.0000 38585.0000 70988.0000 28186.0000 5984.0000 121303.0000 20175.0000 26798.0000 32758.0000 75046.0000 148429.0000 154818.0000 153136.0000 84187.0000 75437.0000 45693.0000 galactonic acid 37792.0000 120664.0000 91724.0000 1382.0000 1403.0000 2162.0000 8787.0000 8437.0000 6420.0000 1171.0000 2184.0000 1315.0000 33547.0000 48937.0000 28196.0000 747.0000 1521.0000 820.0000 1755.0000 1303.0000 884.0000 790.0000 821.0000 646.0000 galactose 29983.0000 61552.0000 50776.0000 1363.0000 3144.0000 1865.0000 35684.0000 37248.0000 19793.0000 30487.0000 7372.0000 38175.0000 1427.0000 1559.0000 1633.0000 1829.0000 1427.0000 2350.0000 10381.0000 16210.0000 16154.0000 1745.0000 47200.0000 19673.0000 gluconic acid 45047.0000 113571.0000 87474.0000 1060.0000 1261.0000 2040.0000 8153.0000 6771.0000 5011.0000 845.0000 2229.0000 861.0000 47274.0000 43970.0000 40526.0000 737.0000 1084.0000 1052.0000 1803.0000 1874.0000 843.0000 884.0000 608.0000 654.0000 gluconic acid lactone 13013.0000 27460.0000 21896.0000 1746.0000 654.0000 506.0000 1843.0000 2048.0000 1168.0000 2221.0000 1490.0000 1201.0000 9696.0000 8693.0000 8273.0000 1649.0000 971.0000 411.0000 1033.0000 1671.0000 609.0000 732.0000 1214.0000 337.0000 glucose 4647.0000 6860.0000 5964.0000 3844.0000 5447.0000 4319.0000 51855.0000 53915.0000 31093.0000 42790.0000 66617.0000 55078.0000 4153.0000 4588.0000 3033.0000 2911.0000 2889.0000 4000.0000 17278.0000 23949.0000 23345.0000 82729.0000 67222.0000 29548.0000 glucose-1-phosphate 1691.0000 3488.0000 1743.0000 1042.0000 2292.0000 1540.0000 22420.0000 35874.0000 48541.0000 6671.0000 5742.0000 32589.0000 635.0000 1552.0000 1824.0000 1102.0000 1136.0000 780.0000 3042.0000 6931.0000 2087.0000 2535.0000 5161.0000 2877.0000 glucose-6-phosphate 830.0000 337.0000 827.0000 1547.0000 876.0000 1831.0000 7719.0000 3442.0000 1647.0000 2247.0000 3547.0000 21259.0000 892.0000 986.0000 1070.0000 665.0000 1230.0000 494.0000 5553.0000 10816.0000 7218.0000 14511.0000 14498.0000 13620.0000 glutamic acid 1751.0000 2167.0000 3801.0000 2442.0000 4504.0000 2919.0000 123177.0000 211749.0000 83407.0000 19533.0000 32064.0000 48201.0000 2422.0000 2516.0000 2424.0000 1447.0000 2797.0000 1864.0000 1023661.0000 33189.0000 55938.0000 21309.0000 15596.0000 13534.0000 glutamine 834.0000 842.0000 518.0000 1407.0000 1343.0000 1859.0000 1059.0000 1134.0000 1314.0000 1845.0000 1360.0000 596.0000 660.0000 1249.0000 1423.0000 1429.0000 476.0000 606.0000 8116.0000 1868.0000 2707.0000 3446.0000 3187.0000 2339.0000 glutaric acid 1702.0000 1144.0000 1223.0000 2232.0000 1741.0000 3086.0000 401.0000 670.0000 2579.0000 770.0000 1942.0000 1320.0000 1362.0000 1856.0000 628.0000 1198.0000 2789.0000 1173.0000 1272.0000 902.0000 374.0000 1581.0000 605.0000 1035.0000 glyceric acid 42492.0000 94280.0000 75106.0000 2042.0000 1915.0000 2198.0000 9028.0000 17499.0000 13126.0000 30326.0000 21593.0000 10820.0000 39378.0000 41354.0000 36849.0000 4001.0000 4023.0000 4571.0000 2604.0000 8134.0000 6372.0000 26065.0000 28100.0000 16753.0000 glycerol-alpha-phosphate 1613.0000 2768.0000 3390.0000 1767.0000 1027.0000 1845.0000 234616.0000 141084.0000 169832.0000 219643.0000 369319.0000 227230.0000 2739.0000 4931.0000 2584.0000 4993.0000 3851.0000 2163.0000 165285.0000 268139.0000 177153.0000 151160.0000 164970.0000 137658.0000 glycine 15633.0000 1414.0000 1740.0000 9960.0000 2878.0000 7312.0000 13164.0000 21547.0000 19970.0000 13918.0000 25875.0000 25289.0000 1551.0000 5844.0000 2760.0000 6681.0000 3812.0000 6572.0000 13474.0000 17694.0000 24148.0000 31314.0000 36583.0000 26280.0000 glycolic acid 3020.0000 1523.0000 2624.0000 166.0000 1915.0000 1970.0000 5289.0000 1143.0000 2418.0000 2858.0000 3754.0000 3604.0000 2199.0000 2565.0000 1779.0000 2037.0000 2712.0000 2147.0000 3220.0000 3312.0000 2028.0000 2159.0000 1456.0000 1732.0000 guanine 626.0000 718.0000 1144.0000 739.0000 1060.0000 920.0000 4159.0000 2032.0000 3609.0000 2172.0000 4030.0000 2437.0000 1246.0000 987.0000 562.0000 868.0000 1065.0000 527.0000 8010.0000 4197.0000 9205.0000 22865.0000 3017.0000 5285.0000 heptadecanoic acid 1875.0000 1682.0000 1929.0000 2703.0000 4438.0000 4703.0000 31485.0000 7127.0000 10603.0000 10254.0000 12733.0000 20435.0000 2473.0000 2341.0000 1829.0000 2190.0000 1957.0000 2204.0000 4948.0000 4783.0000 4175.0000 7851.0000 5259.0000 4273.0000 hexadecylglycerol NIST 1326.0000 434.0000 834.0000 303.0000 626.0000 914.0000 1632.0000 1946.0000 1608.0000 1752.0000 1246.0000 793.0000 1123.0000 1108.0000 1204.0000 465.0000 631.0000 385.0000 2250.0000 2599.0000 567.0000 919.0000 425.0000 232.0000 homoserine 1199.0000 1089.0000 1746.0000 1522.0000 1514.0000 1854.0000 2347.0000 7303.0000 3813.0000 5748.0000 7777.0000 3635.0000 1713.0000 1635.0000 1024.0000 1826.0000 1029.0000 1748.0000 3736.0000 2788.0000 2917.0000 6236.0000 7922.0000 8061.0000 hydrocinnamic acid 2532.0000 1417.0000 1588.0000 3619.0000 4818.0000 5282.0000 2815.0000 5570.0000 3244.0000 5318.0000 2496.0000 1691.0000 1979.0000 1333.0000 2637.0000 1017.0000 2102.0000 2087.0000 1591.0000 6413.0000 4577.0000 5678.0000 9538.0000 7115.0000 isoheptadecanoic acid NIST 2180.0000 8110.0000 5277.0000 1284.0000 3523.0000 5656.0000 7840.0000 7853.0000 12138.0000 1765.0000 2200.0000 4063.0000 1465.0000 1567.0000 1426.0000 1021.0000 2016.0000 626.0000 3328.0000 2794.0000 2371.0000 3124.0000 5102.0000 3781.0000 isoleucine 3183.0000 2898.0000 3068.0000 3403.0000 2895.0000 5565.0000 23973.0000 45881.0000 64971.0000 72216.0000 84376.0000 65260.0000 3505.0000 2539.0000 2203.0000 1810.0000 3177.0000 2887.0000 28076.0000 54975.0000 34290.0000 55361.0000 61822.0000 47738.0000 isopentadecanoic acid 1876.0000 725.0000 1721.0000 4485.0000 10709.0000 4454.0000 113099.0000 132569.0000 8716.0000 19921.0000 105106.0000 13962.0000 2645.0000 1568.0000 2668.0000 946.0000 14496.0000 2695.0000 2920.0000 6697.0000 5988.0000 13638.0000 9006.0000 9823.0000 lactic acid 6281.0000 9038.0000 5649.0000 3988.0000 16131.0000 16366.0000 10565.0000 4882.0000 20878.0000 4758.0000 8151.0000 5022.0000 11238.0000 2668.0000 12973.0000 6679.0000 5614.0000 7481.0000 6739.0000 16158.0000 5965.0000 6028.0000 9871.0000 5348.0000 lauric acid 8936.0000 6182.0000 6912.0000 6146.0000 16611.0000 11147.0000 54350.0000 72061.0000 56093.0000 26210.0000 95639.0000 71546.0000 8611.0000 4414.0000 7471.0000 5295.0000 3926.0000 7229.0000 26070.0000 18166.0000 21147.0000 70876.0000 19724.0000 16253.0000 leucine 648.0000 1169.0000 1139.0000 876.0000 1701.0000 3047.0000 46942.0000 38141.0000 75131.0000 89747.0000 78031.0000 59381.0000 1750.0000 937.0000 1109.0000 1141.0000 1405.0000 1913.0000 33267.0000 52568.0000 34129.0000 51727.0000 61741.0000 41988.0000 lignoceric acid 2373.0000 1463.0000 1078.0000 1403.0000 671.0000 2296.0000 3672.0000 2983.0000 4897.0000 2608.0000 2425.0000 2801.0000 1472.0000 1189.0000 388.0000 1588.0000 1549.0000 1021.0000 3544.0000 3556.0000 3680.0000 4515.0000 2197.0000 2198.0000 lysine 984.0000 669.0000 999.0000 1247.0000 1675.0000 1417.0000 144179.0000 93231.0000 69676.0000 302424.0000 211369.0000 151393.0000 1662.0000 1024.0000 598.0000 1494.0000 1091.0000 801.0000 28642.0000 30971.0000 79449.0000 200660.0000 243963.0000 222967.0000 maleimide 2307.0000 1344.0000 1148.0000 2246.0000 1522.0000 3129.0000 8069.0000 12312.0000 16448.0000 5015.0000 6120.0000 7933.0000 2247.0000 1722.0000 1059.0000 2250.0000 2086.0000 2284.0000 6177.0000 5086.0000 4101.0000 6602.0000 4849.0000 11578.0000 malic acid 7520.0000 2374.0000 2477.0000 2065.0000 7057.0000 5015.0000 410261.0000 208549.0000 70825.0000 106621.0000 174661.0000 55941.0000 3444.0000 29149.0000 8269.0000 6742.0000 7435.0000 13300.0000 398930.0000 418098.0000 396460.0000 242427.0000 200730.0000 119499.0000 mannitol 1907.0000 810.0000 1674.0000 884.0000 2206.0000 1153.0000 91909.0000 108492.0000 2674.0000 3874.0000 107835.0000 7164.0000 880.0000 1518.0000 806.0000 8413.0000 1407.0000 867.0000 1918.0000 1972.0000 2775.0000 7147.0000 9240.0000 8191.0000 mannose 36250.0000 72986.0000 63107.0000 1015.0000 1073.0000 914.0000 2833.0000 4266.0000 2030.0000 1239.0000 105726.0000 69745.0000 26897.0000 16240.0000 22526.0000 822.0000 1134.0000 1337.0000 1595.0000 1554.0000 269.0000 1231.0000 794.0000 36658.0000 methionine 955.0000 1216.0000 734.0000 1216.0000 1616.0000 1296.0000 6693.0000 3965.0000 8178.0000 3014.0000 7096.0000 4802.0000 1341.0000 1399.0000 993.0000 1877.0000 1522.0000 844.0000 3917.0000 7130.0000 4477.0000 8634.0000 5933.0000 5105.0000 montanic acid 2097.0000 1854.0000 1630.0000 656.0000 1562.0000 768.0000 4251.0000 4108.0000 6366.0000 4262.0000 3685.0000 5784.0000 1257.0000 1854.0000 471.0000 1286.0000 1448.0000 1666.0000 3051.0000 5389.0000 7704.0000 3879.0000 2041.0000 2376.0000 myo-inositol 1000.0000 752.0000 1250.0000 1338.0000 1569.0000 1453.0000 1418.0000 1726.0000 2268.0000 2240.0000 4117.0000 1397.0000 1616.0000 1373.0000 807.0000 796.0000 1004.0000 592.0000 2192.0000 2316.0000 819.0000 6839.0000 4426.0000 1137.0000 myristic acid 1651.0000 2553.0000 1857.0000 1478.0000 4567.0000 3764.0000 7432.0000 7743.0000 7210.0000 5253.0000 7634.0000 5914.0000 2097.0000 1009.0000 1677.0000 1210.0000 1119.0000 1612.0000 7444.0000 15854.0000 10473.0000 8024.0000 8676.0000 8682.0000 n-acetyl-d-hexosamine 3789.0000 1271.0000 3593.0000 2125.0000 3903.0000 3757.0000 22371.0000 5823.0000 9138.0000 86237.0000 41068.0000 14258.0000 1953.0000 6396.0000 1181.0000 3028.0000 2490.0000 3225.0000 5017.0000 59119.0000 13352.0000 38385.0000 67691.0000 38984.0000 N-acetyl-D-mannosamine 1507.0000 547.0000 1150.0000 1241.0000 2449.0000 1121.0000 316.0000 2099.0000 2458.0000 813.0000 2199.0000 1066.0000 1198.0000 1932.0000 487.0000 1141.0000 1481.0000 555.0000 3080.0000 2020.0000 872.0000 1967.0000 1709.0000 2396.0000 N-acetylgalactosamine 851.0000 657.0000 1200.0000 1414.0000 1446.0000 1769.0000 11183.0000 16574.0000 18847.0000 17563.0000 17435.0000 17310.0000 3479.0000 2323.0000 2239.0000 1158.0000 2149.0000 1270.0000 36349.0000 23406.0000 35065.0000 21972.0000 24413.0000 28890.0000 N-acetylornithine 1003.0000 650.0000 974.0000 1052.0000 1218.0000 1817.0000 1138.0000 1867.0000 2724.0000 858.0000 1848.0000 1553.0000 974.0000 946.0000 1379.0000 722.0000 1411.0000 558.0000 2873.0000 1911.0000 1867.0000 5251.0000 1562.0000 1209.0000 nicotinamide 1756.0000 682.0000 1140.0000 1120.0000 1364.0000 2124.0000 33150.0000 55560.0000 49662.0000 34890.0000 72234.0000 36862.0000 1651.0000 1560.0000 754.0000 1210.0000 1857.0000 1036.0000 25099.0000 19787.0000 26947.0000 37538.0000 25408.0000 26422.0000 nicotinic acid 1524.0000 546.0000 1206.0000 1673.0000 1051.0000 1657.0000 13909.0000 6049.0000 2527.0000 5039.0000 17240.0000 2874.0000 1045.0000 2007.0000 980.0000 1542.0000 1522.0000 1656.0000 1483.0000 2480.0000 2350.0000 3100.0000 3572.0000 5748.0000 octadecanol 1544.0000 654.0000 1439.0000 1279.0000 2207.0000 2259.0000 3990.0000 1819.0000 1885.0000 3323.0000 4765.0000 2862.0000 1821.0000 1545.0000 1085.0000 1045.0000 1959.0000 1132.0000 2721.0000 13406.0000 1706.0000 1989.0000 1601.0000 1086.0000 oleic acid 2584.0000 3059.0000 4502.0000 1877.0000 4701.0000 3958.0000 8893.0000 16518.0000 6224.0000 11505.0000 93646.0000 10301.0000 9573.0000 5091.0000 3035.0000 5715.0000 876.0000 4820.0000 128778.0000 216948.0000 10257.0000 126898.0000 108146.0000 110062.0000 O-phosphoserine 1033.0000 1340.0000 742.0000 764.0000 940.0000 1741.0000 1816.0000 2151.0000 2627.0000 1293.0000 2420.0000 1915.0000 1099.0000 1088.0000 1217.0000 755.0000 538.0000 639.0000 4907.0000 3887.0000 2676.0000 1428.0000 992.0000 1549.0000 ornithine 2758.0000 1402.0000 2169.0000 2347.0000 2028.0000 3167.0000 13170.0000 24403.0000 15659.0000 35192.0000 38407.0000 17861.0000 1781.0000 2740.0000 2902.0000 2332.0000 2236.0000 1747.0000 14662.0000 14824.0000 32923.0000 61204.0000 53006.0000 65610.0000 oxalic acid 7870.0000 11644.0000 10289.0000 2509.0000 1514.0000 1962.0000 975.0000 1091.0000 1767.0000 918.0000 2206.0000 664.0000 1491.0000 7445.0000 1064.0000 10502.0000 9774.0000 995.0000 304.0000 1918.0000 556.0000 1058.0000 843.0000 1046.0000 oxoproline 1101.0000 3836.0000 9525.0000 11545.0000 24715.0000 38138.0000 369803.0000 1315863.0000 457449.0000 362719.0000 526148.0000 354058.0000 19968.0000 7259.0000 15770.0000 14349.0000 8348.0000 19441.0000 1810687.0000 229627.0000 618074.0000 564792.0000 421212.0000 430405.0000 palmitic acid 1360.0000 53891.0000 49304.0000 41630.0000 70454.0000 60156.0000 904473.0000 673572.0000 661114.0000 577735.0000 16246.0000 769175.0000 59562.0000 39771.0000 46401.0000 48434.0000 46890.0000 44977.0000 634421.0000 1267240.0000 837944.0000 12540.0000 678405.0000 688450.0000 palmitoleic acid 2846.0000 1386.0000 1187.0000 349.0000 2104.0000 1551.0000 115464.0000 95818.0000 116700.0000 134345.0000 244187.0000 105453.0000 3441.0000 2501.0000 1582.0000 1262.0000 4931.0000 2087.0000 114002.0000 203107.0000 151047.0000 190269.0000 139608.0000 137291.0000 pantothenic acid 4557.0000 14276.0000 11886.0000 1164.0000 1643.0000 1293.0000 1482.0000 1559.0000 3111.0000 1289.0000 3497.0000 1377.0000 5022.0000 1741.0000 4828.0000 871.0000 1035.0000 655.0000 1359.0000 991.0000 739.0000 1192.0000 813.0000 670.0000 pelargonic acid 11170.0000 9910.0000 10167.0000 33674.0000 27558.0000 35815.0000 18085.0000 32919.0000 15306.0000 17713.0000 16473.0000 12392.0000 34103.0000 22600.0000 24750.0000 16794.0000 15574.0000 18325.0000 12647.0000 17623.0000 8773.0000 25077.0000 28661.0000 17311.0000 pentadecanoic acid 3681.0000 1929.0000 2612.0000 3344.0000 6383.0000 7187.0000 7366.0000 7514.0000 9465.0000 4070.0000 9200.0000 4752.0000 3509.0000 2626.0000 4463.0000 2298.0000 2226.0000 2885.0000 5888.0000 6744.0000 5513.0000 12771.0000 7647.0000 6182.0000 phenylacetic acid 1277.0000 1531.0000 1692.0000 3609.0000 18150.0000 16574.0000 3146.0000 12183.0000 2363.0000 3457.0000 2168.0000 1731.0000 3779.0000 2324.0000 8782.0000 1559.0000 2176.0000 3365.0000 1070.0000 1132.0000 3893.0000 11457.0000 28907.0000 6357.0000 phenylalanine 1999.0000 2007.0000 2181.0000 2063.0000 2879.0000 2372.0000 11885.0000 24255.0000 23553.0000 15315.0000 53805.0000 31685.0000 2791.0000 2542.0000 2062.0000 1299.0000 2496.0000 1780.0000 24041.0000 20434.0000 8483.0000 13178.0000 14319.0000 11956.0000 phenylethylamine 925.0000 1369.0000 1166.0000 1411.0000 860.0000 1248.0000 34523.0000 14266.0000 8799.0000 1110.0000 2248.0000 669.0000 1031.0000 1699.0000 1007.0000 922.0000 1511.0000 385.0000 2018.0000 5872.0000 5229.0000 1336.0000 1380.0000 788.0000 phosphate 1338758.0000 1171907.0000 1267278.0000 1293951.0000 1445189.0000 1677595.0000 998286.0000 817367.0000 1762468.0000 748412.0000 1438338.0000 1101742.0000 1373107.0000 1413426.0000 1416391.0000 1699305.0000 1696570.0000 1464163.0000 1779712.0000 1852493.0000 833383.0000 721296.0000 779708.0000 720534.0000 phosphoenolpyruvate 1157.0000 840.0000 1170.0000 2367.0000 857.0000 1462.0000 2326.0000 3106.0000 9713.0000 7405.0000 14086.0000 5078.0000 1812.0000 1312.0000 1145.0000 564.0000 1682.0000 548.0000 4056.0000 9623.0000 1233.0000 4909.0000 6140.0000 8612.0000 phosphoethanolamine 1604.0000 1579.0000 868.0000 1182.0000 789.0000 1793.0000 23473.0000 5144.0000 11056.0000 39679.0000 40965.0000 33988.0000 462.0000 1283.0000 1454.0000 936.0000 1169.0000 844.0000 3939.0000 13842.0000 8182.0000 12291.0000 12009.0000 10114.0000 p-hydroxylphenyllactic acid 982.0000 511.0000 1025.0000 1557.0000 1345.0000 1368.0000 4582.0000 2444.0000 1339.0000 1094.0000 2412.0000 1269.0000 1450.0000 1938.0000 429.0000 1067.0000 910.0000 861.0000 962.0000 3864.0000 1203.0000 1439.0000 1648.0000 1507.0000 phytanic acid 1043.0000 291.0000 906.0000 379.0000 1523.0000 1589.0000 1375.0000 1266.0000 1982.0000 1062.0000 1703.0000 1509.0000 1175.0000 1091.0000 605.0000 1323.0000 972.0000 457.0000 1017.0000 1017.0000 386.0000 716.0000 1777.0000 580.0000 phytol 1778.0000 3491.0000 2925.0000 576.0000 1361.0000 1307.0000 1283.0000 5649.0000 1775.0000 964.0000 2019.0000 828.0000 1771.0000 1495.0000 717.0000 1622.0000 888.0000 440.0000 2118.0000 1693.0000 1607.0000 1756.0000 1313.0000 1161.0000 phytosphingosine 699.0000 1113.0000 1623.0000 808.0000 548.0000 710.0000 1542.0000 1938.0000 2620.0000 1767.0000 2089.0000 661.0000 1554.0000 997.0000 798.0000 449.0000 1006.0000 393.0000 3947.0000 1132.0000 258.0000 2581.0000 5242.0000 748.0000 pimelic acid 1277.0000 971.0000 1933.0000 1342.0000 1508.0000 2220.0000 2369.0000 2334.0000 2001.0000 2581.0000 3380.0000 1868.0000 2808.0000 1689.0000 2233.0000 802.0000 1574.0000 961.0000 3015.0000 2374.0000 1278.0000 1698.0000 1745.0000 1734.0000 pinitol 1477.0000 1093.0000 1398.0000 1500.0000 2114.0000 2812.0000 2229.0000 1845.0000 3619.0000 2573.0000 2225.0000 1526.0000 4407.0000 3346.0000 3250.0000 3718.0000 3093.0000 3890.0000 3177.0000 3920.0000 1495.0000 4655.0000 5036.0000 4894.0000 pipecolinic acid 1015.0000 1365.0000 1093.0000 1433.0000 1067.0000 2159.0000 1034.0000 1524.0000 1575.0000 1211.0000 2117.0000 1024.0000 1061.0000 1478.0000 847.0000 951.0000 1072.0000 1765.0000 1749.0000 1465.0000 716.0000 1357.0000 1359.0000 906.0000 piperidone 2065.0000 1494.0000 1400.0000 48274.0000 58027.0000 3380.0000 1789.0000 2193.0000 1562.0000 1299.0000 3144.0000 896.0000 3292.0000 1152.0000 3203.0000 1739.0000 1433.0000 3595.0000 1375.0000 2006.0000 899.0000 1037.0000 960.0000 1082.0000 proline 1086.0000 1434.0000 1663.0000 1903.0000 1395.0000 2209.0000 8160.0000 3953.0000 4096.0000 8741.0000 17256.0000 6203.0000 1829.0000 1220.0000 1229.0000 761.0000 1942.0000 1662.0000 2164.0000 5528.0000 5243.0000 17935.0000 27377.0000 31881.0000 pseudo uridine 2139.0000 2676.0000 2364.0000 1032.0000 843.0000 1629.0000 1426.0000 1247.0000 1731.0000 1918.0000 817.0000 1580.0000 1075.0000 1137.0000 1415.0000 1701.0000 777.0000 438.0000 767.0000 1130.0000 2449.0000 1815.0000 1842.0000 2169.0000 pyrophosphate 5830.0000 5621.0000 3819.0000 5820.0000 4975.0000 5959.0000 331547.0000 307312.0000 430190.0000 648985.0000 462443.0000 437438.0000 9955.0000 10624.0000 8286.0000 11646.0000 8462.0000 12491.0000 206311.0000 200037.0000 174955.0000 323224.0000 449472.0000 443025.0000 quinic acid 1058.0000 490.0000 1135.0000 1055.0000 131.0000 466.0000 1910.0000 2002.0000 2578.0000 1605.0000 3153.0000 1410.0000 916.0000 930.0000 448.0000 558.0000 1056.0000 485.0000 2731.0000 1823.0000 554.0000 8737.0000 5450.0000 342.0000 ribose 5520.0000 4204.0000 3125.0000 8646.0000 11919.0000 11369.0000 2697.0000 5479.0000 3466.0000 5032.0000 10630.0000 6371.0000 3447.0000 2842.0000 1998.0000 6194.0000 4137.0000 5097.0000 1154.0000 3442.0000 4138.0000 9463.0000 5116.0000 5991.0000 ribose-5-phosphate 1048.0000 681.0000 997.0000 1295.0000 501.0000 2629.0000 15312.0000 14980.0000 5324.0000 9702.0000 29753.0000 14965.0000 2046.0000 1099.0000 528.0000 1278.0000 1390.0000 318.0000 6281.0000 15526.0000 12823.0000 14768.0000 10928.0000 21234.0000 ribulose-5-phosphate 1089.0000 320.0000 1077.0000 971.0000 771.0000 1557.0000 3249.0000 3515.0000 2909.0000 2692.0000 4089.0000 3895.0000 981.0000 668.0000 672.0000 1284.0000 952.0000 257.0000 5207.0000 4530.0000 1638.0000 3116.0000 2296.0000 1817.0000 salicylaldehyde 2098.0000 3846.0000 2993.0000 3861.0000 3750.0000 4454.0000 3165.0000 2097.0000 2076.0000 2880.0000 4342.0000 1949.0000 3344.0000 3381.0000 3079.0000 1947.0000 1229.0000 3865.0000 2175.0000 4972.0000 3206.0000 5014.0000 3056.0000 4351.0000 serine 3013.0000 2310.0000 3060.0000 2749.0000 1724.0000 4412.0000 31804.0000 53090.0000 54160.0000 70663.0000 63162.0000 61454.0000 2758.0000 3273.0000 2133.0000 1283.0000 2674.0000 3066.0000 52636.0000 48968.0000 55862.0000 99569.0000 95595.0000 71176.0000 sorbitol 2318.0000 643.0000 642.0000 3137.0000 1787.0000 3411.0000 32001.0000 59191.0000 57351.0000 14269.0000 11059.0000 5243.0000 16570.0000 5294.0000 9245.0000 8453.0000 15917.0000 28483.0000 243370.0000 69336.0000 139379.0000 228119.0000 352959.0000 1004572.0000 stearic acid 153931.0000 160702.0000 150832.0000 192825.0000 107426.0000 108418.0000 803555.0000 799102.0000 707172.0000 385462.0000 1192448.0000 451627.0000 171236.0000 103508.0000 108260.0000 107995.0000 111498.0000 141744.0000 831717.0000 887472.0000 653110.0000 625112.0000 460105.0000 488073.0000 succinate semialdehyde 1972.0000 1409.0000 1316.0000 1990.0000 817.0000 3810.0000 1544.0000 2620.0000 2893.0000 660.0000 2836.0000 977.0000 1438.0000 885.0000 1395.0000 1174.0000 1693.0000 962.0000 1624.0000 1454.0000 595.0000 918.0000 1207.0000 688.0000 succinic acid 62299.0000 9126.0000 5644.0000 39452.0000 45085.0000 15837.0000 197030.0000 50733.0000 21177.0000 25080.0000 29629.0000 17610.0000 4050.0000 16953.0000 12322.0000 13872.0000 21366.0000 25455.0000 26061.0000 11673.0000 27688.0000 15566.0000 7468.0000 5406.0000 sucrose 591.0000 607.0000 939.0000 968.0000 383.0000 373.0000 1194.0000 2032.0000 1015.0000 1301.0000 2026.0000 434.0000 1385.0000 1283.0000 686.0000 686.0000 1026.0000 673.0000 2591.0000 786.0000 282.0000 4232.0000 5731.0000 1187.0000 syringic acid 9106.0000 2239.0000 2666.0000 7828.0000 6323.0000 2704.0000 33403.0000 17658.0000 22203.0000 12508.0000 35088.0000 19664.0000 1946.0000 11379.0000 3175.0000 9116.0000 8792.0000 12389.0000 14123.0000 39064.0000 19137.0000 12342.0000 19955.0000 18898.0000 tagatose 1564.0000 824.0000 1700.0000 722.0000 1742.0000 1220.0000 821.0000 3496.0000 826.0000 9753.0000 16897.0000 2115.0000 632.0000 3415.0000 949.0000 1563.0000 1734.0000 2217.0000 3836.0000 5405.0000 1386.0000 37046.0000 20840.0000 2563.0000 tartaric acid 4289.0000 9687.0000 7500.0000 1210.0000 1584.0000 1536.0000 1602.0000 2234.0000 2009.0000 1365.0000 2334.0000 1143.0000 2565.0000 3507.0000 2734.0000 779.0000 1567.0000 644.0000 1675.0000 1645.0000 1362.0000 881.0000 1092.0000 1282.0000 threitol 966.0000 818.0000 1818.0000 1603.0000 1399.0000 1648.0000 1623.0000 68313.0000 1606.0000 1364.0000 2746.0000 1829.0000 1007.0000 1250.0000 774.0000 740.0000 1797.0000 2022.0000 136306.0000 131301.0000 1221.0000 1047.0000 1526.0000 1533.0000 threonic acid 3033.0000 5677.0000 3602.0000 1143.0000 1364.0000 874.0000 1192.0000 1861.0000 2998.0000 1304.0000 3793.0000 1392.0000 1864.0000 1875.0000 1725.0000 938.0000 1510.0000 779.0000 1666.0000 1922.0000 608.0000 1243.0000 1026.0000 1218.0000 threonine 2570.0000 2725.0000 2980.0000 3196.0000 2489.0000 4116.0000 3820.0000 17534.0000 31793.0000 11421.0000 14262.0000 20602.0000 2249.0000 3145.0000 2432.0000 2836.0000 2937.0000 2345.0000 12905.0000 14166.0000 12060.0000 23656.0000 20032.0000 16568.0000 thymidine 16943.0000 16170.0000 15339.0000 18409.0000 22584.0000 29858.0000 4395.0000 1534.0000 3286.0000 3533.0000 7226.0000 2208.0000 21744.0000 30007.0000 18971.0000 23089.0000 22991.0000 33216.0000 3226.0000 2480.0000 2661.0000 3849.0000 4415.0000 3552.0000 thymidine-5-phosphate 1005.0000 781.0000 1070.0000 1202.0000 843.0000 2352.0000 1303.0000 1358.0000 2696.0000 1332.0000 2560.0000 1345.0000 601.0000 785.0000 920.0000 924.0000 753.0000 960.0000 1691.0000 2983.0000 1707.0000 2222.0000 2761.0000 2059.0000 thymine 1118.0000 1105.0000 1437.0000 1387.0000 1803.0000 1625.0000 3939.0000 3456.0000 6952.0000 3180.0000 7388.0000 1433.0000 2023.0000 1372.0000 1047.0000 1268.0000 1843.0000 1653.0000 6400.0000 5350.0000 6382.0000 9160.0000 4412.0000 4295.0000 tocopherol alpha- 1246.0000 319.0000 752.0000 1382.0000 594.0000 308.0000 1771.0000 318.0000 1480.0000 1199.0000 1897.0000 864.0000 1103.0000 374.0000 493.0000 688.0000 1166.0000 664.0000 1838.0000 2002.0000 298.0000 256.0000 784.0000 281.0000 tocopherol gamma- 832.0000 919.0000 816.0000 910.0000 874.0000 501.0000 1008.0000 449.0000 1389.0000 1514.0000 2696.0000 1329.0000 1179.0000 450.0000 271.0000 356.0000 828.0000 524.0000 1066.0000 1630.0000 406.0000 512.0000 2037.0000 351.0000 trehalose 1254.0000 925.0000 1136.0000 2874.0000 1967.0000 10057.0000 221724.0000 12015.0000 5859.0000 267781.0000 222271.0000 1517486.0000 57029.0000 59129.0000 96195.0000 70636.0000 48579.0000 49356.0000 272369.0000 310820.0000 2845742.0000 2220686.0000 1884564.0000 1891657.0000 trehalose-6-phosphate 742.0000 417.0000 733.0000 459.0000 439.0000 459.0000 9536.0000 554.0000 1525.0000 4857.0000 17651.0000 18865.0000 1494.0000 681.0000 445.0000 865.0000 1307.0000 726.0000 643.0000 2034.0000 2214.0000 2621.0000 2710.0000 2347.0000 tryptophan 1330.0000 464.0000 1642.0000 1028.0000 992.0000 1792.0000 4049.0000 4628.0000 3972.0000 2406.0000 4575.0000 4799.0000 1407.0000 785.0000 451.0000 649.0000 737.0000 589.0000 5746.0000 6736.0000 4614.0000 5167.0000 5120.0000 3692.0000 tyrosine 10546.0000 3399.0000 3733.0000 6568.0000 9263.0000 4590.0000 43686.0000 51020.0000 60706.0000 38580.0000 78876.0000 60607.0000 2751.0000 12411.0000 3863.0000 9879.0000 9716.0000 13559.0000 28317.0000 47464.0000 40521.0000 41281.0000 53731.0000 44433.0000 tyrosol 934.0000 1202.0000 1093.0000 1640.0000 1059.0000 1522.0000 1261.0000 1699.0000 2775.0000 1631.0000 1793.0000 1379.0000 1264.0000 1081.0000 1043.0000 855.0000 1166.0000 768.0000 1802.0000 1128.0000 566.0000 1558.0000 964.0000 1682.0000 uracil 1327.0000 1011.0000 2655.0000 1568.0000 2942.0000 1904.0000 4290.0000 11285.0000 9792.0000 6520.0000 12523.0000 4282.0000 1571.0000 1468.0000 1081.0000 1030.0000 1364.0000 1578.0000 5211.0000 11852.0000 13086.0000 23285.0000 20799.0000 20736.0000 urea 628.0000 1476.0000 1503.0000 863.0000 803.0000 1886.0000 14280.0000 6040.0000 7123.0000 3700.0000 3150.0000 2664.0000 1528.0000 1754.0000 1341.0000 795.0000 1290.0000 1033.0000 3592.0000 2673.0000 3145.0000 3584.0000 3849.0000 2097.0000 uridine-5^-monophosphate 528.0000 714.0000 992.0000 584.0000 1218.0000 1336.0000 2359.0000 3153.0000 7077.0000 1143.0000 11362.0000 5748.0000 650.0000 433.0000 214.0000 464.0000 593.0000 898.0000 12450.0000 2859.0000 7384.0000 10110.0000 1717.0000 10829.0000 valine 2907.0000 2966.0000 3295.0000 9124.0000 3716.0000 5999.0000 23901.0000 33134.0000 64471.0000 280523.0000 74806.0000 41071.0000 3703.0000 3510.0000 1874.0000 2850.0000 2602.0000 4208.0000 18861.0000 57622.0000 35963.0000 99605.0000 91446.0000 60490.0000 vanillic acid 813.0000 1349.0000 1082.0000 1002.0000 905.0000 1947.0000 1002.0000 1646.0000 1731.0000 1694.0000 1211.0000 1036.0000 901.0000 1585.0000 1770.0000 1298.0000 1149.0000 664.0000 1670.0000 2684.0000 845.0000 1078.0000 989.0000 1366.0000 xanthine 1958.0000 829.0000 1200.0000 1142.0000 740.0000 2972.0000 1933.0000 1476.0000 3047.0000 1148.0000 2009.0000 2053.0000 651.0000 2251.0000 877.0000 1064.0000 656.0000 830.0000 3293.0000 5340.0000 2312.0000 2527.0000 2356.0000 2796.0000 xylonolactone NIST 1439.0000 2802.0000 2744.0000 1756.0000 1459.0000 2840.0000 1064.0000 1556.0000 2014.0000 887.0000 1644.0000 1365.0000 2300.0000 1938.0000 1840.0000 522.0000 905.0000 972.0000 2322.0000 1775.0000 707.0000 782.0000 701.0000 1021.0000 xylose 867.0000 1641.0000 1470.0000 1126.0000 1329.0000 2060.0000 1260.0000 2814.0000 1558.0000 2272.0000 4340.0000 1669.0000 1082.0000 1413.0000 991.0000 1078.0000 1314.0000 489.0000 2691.0000 1253.0000 817.0000 966.0000 1109.0000 688.0000 xylulose NIST 2603.0000 600.0000 2045.0000 3198.0000 3456.0000 3758.0000 892.0000 3113.0000 1968.0000 1631.0000 2232.0000 1822.0000 1632.0000 2876.0000 2181.0000 2677.0000 2910.0000 2792.0000 1386.0000 866.0000 764.0000 1099.0000 1481.0000 1555.0000 zymosterol 1184.0000 928.0000 849.0000 687.0000 890.0000 395.0000 3171.0000 2523.0000 3653.0000 1105.0000 1523.0000 3261.0000 2167.0000 507.0000 225.0000 635.0000 1405.0000 1838.0000 2113.0000 3009.0000 4672.0000 1919.0000 1676.0000 649.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1,3-diaminopropane 428 C00986 85:271.0 86:7066.0 87:1248.0 88:332.0 95:184.0 98:80.0 100:3465.0 101:779.0 102:148.0 107:152.0 108:77.0 111:148.0 112:313.0 113:233.0 114:834.0 115:839.0 116:629.0 118:237.0 120:157.0 121:71.0 124:41.0 125:22.0 126:111.0 128:519.0 130:2783.0 131:714.0 134:374.0 136:88.0 138:84.0 139:19.0 140:73.0 141:97.0 142:225.0 144:261.0 145:178.0 146:627.0 152:55.0 153:60.0 156:131.0 157:111.0 158:487.0 160:4498.0 161:431.0 162:377.0 163:136.0 167:118.0 169:164.0 170:175.0 171:115.0 172:5023.0 173:1407.0 174:8874.0 175:1529.0 176:593.0 177:82.0 180:13.0 181:52.0 185:28.0 186:1445.0 187:315.0 188:230.0 190:221.0 191:265.0 192:109.0 193:44.0 194:97.0 197:45.0 198:227.0 199:23.0 200:83.0 201:2250.0 202:693.0 203:237.0 206:55.0 209:42.0 211:14.0 213:31.0 215:119.0 216:298.0 220:91.0 222:123.0 223:56.0 225:25.0 226:33.0 227:30.0 228:153.0 232:150.0 236:12.0 238:23.0 240:71.0 241:79.0 242:85.0 243:60.0 244:107.0 246:87.0 248:55.0 251:13.0 253:41.0 254:69.0 255:88.0 256:102.0 259:188.0 260:67.0 261:80.0 262:55.0 266:54.0 267:61.0 269:60.0 270:41.0 272:35.0 273:56.0 275:70.0 277:244.0 280:125.0 281:84.0 283:43.0 284:28.0 285:46.0 287:29.0 289:35.0 290:83.0 291:78.0 294:31.0 298:30.0 300:6.0 301:16.0 302:55.0 303:60.0 304:68.0 305:39.0 306:58.0 313:20.0 315:23.0 316:60.0 320:32.0 324:39.0 328:21.0 333:24.0 334:39.0 335:11.0 341:35.0 347:21.0 348:16.0 352:20.0 355:27.0 361:39.0 362:63.0 363:88.0 364:49.0 366:13.0 371:8.0 380:24.0 385:31.0 387:12.0 388:14.0 390:33.0 392:38.0 398:37.0 399:30.0 402:27.0 406:23.0 410:31.0 411:54.0 415:40.0 420:36.0 421:15.0 422:38.0 423:31.0 425:20.0 427:15.0 432:20.0 436:9.0 437:39.0 453:26.0 457:17.0 460:39.0 463:38.0 467:11.0 473:17.0 474:35.0 480:31.0 482:9.0 483:34.0 485:11.0 490:15.0 492:32.0 493:33.0 496:29.0 499:14.0 1-hexadecanol 2682 C00823 85:705.0 86:51.0 89:1086.0 90:140.0 91:307.0 97:1910.0 98:76.0 99:149.0 100:37.0 101:703.0 102:99.0 103:1810.0 104:22.0 106:25.0 110:37.0 111:800.0 112:61.0 113:101.0 114:49.0 115:16.0 117:120.0 125:182.0 127:25.0 129:351.0 130:47.0 142:3.0 143:136.0 144:18.0 145:15.0 157:186.0 184:83.0 187:40.0 189:14.0 201:2.0 204:93.0 205:304.0 206:39.0 209:9.0 217:431.0 218:22.0 219:17.0 227:8.0 229:22.0 231:43.0 248:24.0 259:128.0 273:4.0 282:33.0 292:386.0 293:48.0 298:40.0 299:1419.0 300:354.0 301:84.0 305:134.0 306:8.0 319:163.0 320:15.0 321:41.0 331:19.0 332:7.0 333:311.0 334:39.0 335:13.0 345:17.0 349:14.0 359:1.0 360:6.0 382:2.0 407:1.0 423:15.0 433:26.0 449:6.0 476:12.0 482:4.0 1-monoolein 5283468 85:574.0 86:56.0 87:709.0 88:73.0 89:747.0 90:78.0 91:856.0 92:154.0 93:1294.0 94:580.0 95:2736.0 96:562.0 97:1409.0 98:812.0 99:402.0 100:65.0 101:4011.0 102:484.0 103:7050.0 104:595.0 105:742.0 106:156.0 107:791.0 108:155.0 109:1114.0 110:270.0 111:672.0 112:115.0 113:214.0 114:24.0 115:456.0 116:1288.0 117:2529.0 118:273.0 119:379.0 120:122.0 121:917.0 122:237.0 123:624.0 124:165.0 125:190.0 127:105.0 128:15.0 129:10793.0 130:1722.0 131:2720.0 132:784.0 133:2163.0 134:261.0 135:824.0 136:158.0 137:284.0 138:34.0 139:78.0 140:2.0 141:18.0 142:156.0 143:199.0 144:19.0 145:681.0 146:562.0 147:7007.0 148:1077.0 149:1116.0 150:262.0 151:249.0 152:108.0 153:87.0 156:61.0 157:106.0 158:28.0 159:173.0 160:98.0 161:233.0 162:63.0 163:367.0 164:112.0 165:149.0 166:28.0 169:41.0 171:120.0 172:27.0 173:170.0 174:161.0 175:336.0 176:52.0 177:89.0 178:31.0 179:93.0 180:10.0 181:3.0 183:15.0 184:1.0 185:19.0 186:42.0 187:207.0 188:242.0 189:208.0 190:42.0 191:97.0 193:66.0 194:18.0 199:32.0 200:49.0 201:1328.0 202:207.0 203:2252.0 204:921.0 205:1105.0 206:237.0 207:206.0 208:60.0 209:24.0 213:17.0 215:234.0 216:23.0 217:264.0 218:232.0 219:379.0 220:133.0 221:116.0 223:11.0 227:21.0 228:8.0 229:36.0 230:42.0 235:14.0 237:158.0 241:8.0 242:13.0 243:91.0 244:100.0 245:48.0 246:64.0 247:33.0 248:26.0 249:17.0 250:9.0 252:6.0 255:71.0 257:448.0 258:120.0 259:27.0 261:4.0 262:146.0 263:59.0 264:57.0 265:373.0 266:56.0 267:57.0 271:48.0 272:13.0 273:18.0 283:20.0 285:25.0 286:22.0 287:33.0 288:24.0 289:3.0 292:3.0 293:3.0 297:8.0 298:4.0 299:13.0 300:38.0 303:2.0 305:138.0 306:15.0 307:95.0 308:54.0 310:25.0 311:27.0 313:60.0 314:82.0 315:24.0 319:59.0 320:9.0 321:5.0 322:1.0 325:7.0 328:34.0 329:4.0 335:7.0 337:26.0 339:103.0 340:22.0 341:95.0 345:5.0 346:2.0 347:30.0 355:51.0 357:1.0 359:20.0 363:9.0 366:12.0 368:18.0 373:3.0 375:2.0 382:24.0 384:7.0 387:9.0 395:186.0 396:101.0 397:795.0 398:323.0 399:91.0 400:13.0 401:7.0 403:5.0 408:108.0 409:66.0 410:106.0 411:37.0 429:8.0 443:2.0 455:1.0 461:16.0 464:6.0 472:2.0 475:54.0 478:4.0 479:1.0 483:40.0 484:35.0 485:87.0 486:52.0 487:55.0 489:6.0 1-monopalmitin 14900 C01885 85:11049.0 86:1066.0 87:1727.0 88:2503.0 89:4332.0 90:546.0 91:849.0 93:1712.0 94:656.0 95:11870.0 96:1156.0 97:8236.0 98:3082.0 99:3966.0 100:546.0 101:20046.0 102:2216.0 103:20674.0 104:2095.0 105:2096.0 106:183.0 107:1123.0 108:131.0 109:6523.0 110:712.0 111:3012.0 112:681.0 113:1739.0 114:217.0 115:2374.0 116:10634.0 117:15865.0 118:1742.0 119:1613.0 120:72.0 121:1202.0 122:204.0 123:3774.0 124:386.0 125:1683.0 126:303.0 127:616.0 128:109.0 129:21091.0 130:3960.0 131:10125.0 132:4681.0 133:12652.0 134:1737.0 135:1655.0 136:141.0 137:1775.0 138:262.0 139:720.0 140:149.0 141:273.0 142:131.0 143:661.0 144:135.0 145:6877.0 146:2613.0 147:38549.0 148:6200.0 149:5049.0 150:588.0 151:943.0 152:150.0 153:288.0 154:112.0 155:265.0 156:152.0 157:214.0 158:56.0 159:886.0 160:239.0 161:366.0 162:169.0 163:802.0 164:213.0 165:475.0 166:30.0 167:76.0 168:77.0 169:198.0 170:48.0 171:294.0 172:71.0 173:412.0 174:405.0 175:2465.0 176:394.0 177:348.0 178:135.0 179:168.0 180:110.0 181:96.0 182:35.0 183:128.0 184:53.0 185:206.0 186:105.0 187:3094.0 188:1500.0 189:796.0 190:136.0 191:423.0 192:125.0 193:134.0 194:78.0 195:107.0 199:163.0 200:58.0 201:1672.0 202:313.0 203:11522.0 204:2125.0 205:6323.0 206:1184.0 207:669.0 208:66.0 210:61.0 211:38.0 213:111.0 215:337.0 216:74.0 217:325.0 218:1342.0 219:659.0 220:209.0 221:490.0 222:146.0 224:36.0 227:21.0 229:172.0 230:57.0 236:37.0 237:282.0 238:135.0 239:6840.0 240:1347.0 241:281.0 242:70.0 243:535.0 244:93.0 245:73.0 246:37.0 247:61.0 249:37.0 255:63.0 256:31.0 257:520.0 258:103.0 260:50.0 261:40.0 262:30.0 263:121.0 264:53.0 268:53.0 269:79.0 270:45.0 271:154.0 272:105.0 273:77.0 274:44.0 275:143.0 276:87.0 278:109.0 279:29.0 283:56.0 284:49.0 285:228.0 286:109.0 287:103.0 289:37.0 290:68.0 291:106.0 292:86.0 293:64.0 295:68.0 296:45.0 297:28.0 299:134.0 300:56.0 301:71.0 302:55.0 303:60.0 304:68.0 305:86.0 307:64.0 308:72.0 310:42.0 311:218.0 312:88.0 313:861.0 314:289.0 315:160.0 316:94.0 319:64.0 321:46.0 327:97.0 328:90.0 330:38.0 331:84.0 333:52.0 334:44.0 336:56.0 337:67.0 338:52.0 341:141.0 342:144.0 346:38.0 348:28.0 352:30.0 354:61.0 355:94.0 360:50.0 361:49.0 363:69.0 368:31.0 369:57.0 370:548.0 371:12602.0 372:5969.0 373:1566.0 374:284.0 375:117.0 376:49.0 379:60.0 383:49.0 384:114.0 386:38.0 387:99.0 391:41.0 393:51.0 399:29.0 401:172.0 402:52.0 403:47.0 404:73.0 412:31.0 421:39.0 423:25.0 426:30.0 445:40.0 447:39.0 450:16.0 455:30.0 458:125.0 459:549.0 460:443.0 461:108.0 462:83.0 463:44.0 464:41.0 465:31.0 467:38.0 468:48.0 473:41.0 477:43.0 479:33.0 484:35.0 487:40.0 495:67.0 498:35.0 1-monostearin 24699 D01947 85:2387.0 86:245.0 88:342.0 89:880.0 90:108.0 91:126.0 93:404.0 94:183.0 95:2259.0 96:306.0 97:2167.0 98:609.0 99:768.0 100:91.0 101:4087.0 102:436.0 103:4290.0 104:462.0 105:416.0 106:95.0 107:246.0 108:39.0 109:1410.0 110:130.0 111:1003.0 112:196.0 113:337.0 114:74.0 115:511.0 116:2218.0 117:3517.0 118:444.0 119:328.0 120:48.0 121:179.0 122:22.0 123:677.0 124:97.0 125:278.0 128:153.0 129:4761.0 130:996.0 131:2479.0 132:1067.0 133:2217.0 134:366.0 135:390.0 137:389.0 138:44.0 140:36.0 141:62.0 142:48.0 143:132.0 144:21.0 145:1358.0 146:585.0 147:8437.0 148:1355.0 149:1287.0 150:106.0 151:213.0 152:31.0 153:62.0 154:67.0 155:39.0 157:46.0 159:222.0 161:118.0 163:186.0 165:78.0 168:39.0 170:44.0 171:40.0 173:78.0 174:83.0 175:475.0 176:82.0 179:44.0 181:37.0 183:27.0 184:60.0 185:84.0 187:437.0 188:383.0 189:106.0 190:63.0 191:77.0 198:18.0 201:383.0 202:70.0 203:2423.0 204:447.0 205:1247.0 206:248.0 207:102.0 211:31.0 213:17.0 215:20.0 216:30.0 217:68.0 218:316.0 219:178.0 220:47.0 228:30.0 230:40.0 234:40.0 237:73.0 241:25.0 243:54.0 251:42.0 257:130.0 258:51.0 259:24.0 260:21.0 267:771.0 268:141.0 275:27.0 297:20.0 328:21.0 333:33.0 334:17.0 341:170.0 351:31.0 355:19.0 358:15.0 370:24.0 380:18.0 398:147.0 399:2124.0 400:966.0 401:249.0 407:25.0 412:39.0 413:48.0 414:17.0 415:14.0 427:13.0 433:21.0 436:26.0 439:15.0 444:20.0 446:19.0 448:17.0 451:12.0 453:19.0 467:18.0 473:28.0 481:13.0 484:14.0 486:17.0 487:129.0 489:52.0 490:21.0 491:18.0 493:15.0 495:18.0 500:14.0 2,4-diaminobutyric acid 134490 C03283 86:4905.0 87:90.0 88:301.0 91:62.0 94:20.0 98:160.0 99:142.0 100:4281.0 101:897.0 102:1077.0 103:277.0 112:246.0 113:93.0 114:435.0 115:672.0 116:612.0 118:65.0 119:157.0 126:145.0 127:154.0 128:428.0 129:233.0 130:1039.0 131:479.0 132:493.0 133:942.0 134:73.0 135:57.0 139:76.0 142:61.0 145:112.0 146:917.0 147:2627.0 148:46.0 149:79.0 155:335.0 157:53.0 158:170.0 170:85.0 171:44.0 172:682.0 174:11594.0 175:1951.0 176:1071.0 177:28.0 184:71.0 186:26.0 188:1426.0 189:311.0 190:241.0 199:44.0 200:1502.0 201:413.0 202:464.0 203:204.0 215:31.0 216:63.0 218:334.0 219:1423.0 220:221.0 221:141.0 227:76.0 231:38.0 245:41.0 248:37.0 275:28.0 288:30.0 289:16.0 290:67.0 291:242.0 292:79.0 293:39.0 294:25.0 301:97.0 302:99.0 304:95.0 305:77.0 317:94.0 318:14.0 345:34.0 391:40.0 392:36.0 406:99.0 407:87.0 435:26.0 456:17.0 2,5-dihydroxypyrazine NIST 23368901 85:168.0 86:172.0 87:115.0 93:14.0 97:710.0 98:27.0 100:66.0 108:4.0 109:15.0 111:179.0 113:419.0 114:172.0 115:562.0 127:101.0 128:126.0 129:169.0 130:13.0 140:38.0 144:10.0 145:499.0 146:11.0 167:155.0 168:17.0 172:5.0 174:1.0 177:4.0 182:157.0 183:31.0 197:1.0 211:11.0 213:6.0 215:3.0 241:1811.0 242:397.0 243:132.0 255:138.0 256:387.0 257:73.0 258:12.0 302:5.0 311:2.0 328:1.0 337:1.0 395:8.0 406:4.0 455:3.0 465:4.0 2-aminobutyric acid 6657 C02721 85:2349.0 86:7340.0 87:2626.0 88:1175.0 89:967.0 93:154.0 94:231.0 95:643.0 96:816.0 98:6012.0 99:1182.0 100:17704.0 101:5509.0 102:2953.0 103:8799.0 104:770.0 105:1178.0 107:62.0 109:384.0 111:91.0 112:296.0 113:378.0 114:7166.0 115:3812.0 116:1978.0 117:3932.0 118:356.0 119:558.0 120:162.0 126:773.0 128:1855.0 129:1466.0 130:243176.0 131:34789.0 132:12476.0 133:8893.0 134:1271.0 135:699.0 136:84.0 142:5833.0 143:972.0 144:647.0 145:233.0 146:492.0 147:41839.0 148:6784.0 149:3728.0 150:408.0 151:77.0 158:882.0 159:122.0 160:303.0 163:230.0 172:112.0 174:423.0 175:226.0 187:83.0 188:296.0 198:43.0 202:188.0 204:9006.0 205:2665.0 206:933.0 210:65.0 214:111.0 216:144.0 217:124.0 218:3427.0 219:663.0 220:181.0 232:1389.0 233:341.0 234:89.0 249:77.0 250:59.0 263:33.0 297:32.0 306:66.0 311:39.0 312:54.0 316:51.0 322:53.0 323:51.0 324:44.0 329:42.0 332:48.0 336:52.0 344:46.0 345:45.0 350:54.0 361:40.0 375:43.0 392:52.0 395:46.0 397:36.0 400:53.0 404:32.0 425:46.0 428:52.0 449:54.0 453:40.0 455:62.0 461:33.0 2-deoxypentitol NIST 249377 86:46.0 88:28.0 89:367.0 90:3.0 95:6.0 98:2.0 99:11.0 100:23.0 101:430.0 103:1724.0 104:27.0 108:40.0 114:18.0 115:39.0 116:38.0 117:1441.0 118:62.0 119:35.0 129:1593.0 131:604.0 133:684.0 134:7.0 143:75.0 145:46.0 147:2914.0 148:403.0 149:190.0 155:107.0 159:21.0 163:94.0 171:245.0 172:17.0 174:77.0 175:47.0 189:139.0 190:8.0 200:16.0 203:169.0 204:37.0 205:891.0 206:114.0 207:17.0 217:14.0 231:2456.0 232:409.0 233:171.0 244:29.0 431:1.0 461:7.0 481:17.0 2-deoxytetronic acid 150929 85:3678.0 86:419.0 87:1070.0 88:693.0 89:3868.0 90:231.0 91:269.0 92:61.0 94:196.0 96:136.0 97:220.0 98:279.0 99:1268.0 100:276.0 101:10175.0 102:1066.0 103:3549.0 104:443.0 105:707.0 106:118.0 107:102.0 108:142.0 109:54.0 111:177.0 112:57.0 113:377.0 114:530.0 115:1621.0 116:869.0 117:12125.0 118:1194.0 119:1640.0 120:183.0 121:154.0 123:18.0 127:243.0 129:6961.0 130:984.0 131:3106.0 132:474.0 133:12670.0 134:1801.0 135:1157.0 136:137.0 137:93.0 138:25.0 141:85.0 142:111.0 143:632.0 144:92.0 145:198.0 146:88.0 147:26724.0 148:4413.0 149:4711.0 150:499.0 151:282.0 152:21.0 153:37.0 156:130.0 157:3499.0 158:428.0 159:332.0 160:142.0 161:180.0 162:115.0 163:316.0 164:68.0 169:32.0 173:248.0 174:114.0 175:250.0 176:104.0 177:90.0 179:38.0 185:48.0 186:62.0 189:12001.0 190:2127.0 191:4718.0 192:673.0 193:383.0 195:45.0 198:32.0 199:21.0 202:2528.0 203:3369.0 204:1149.0 205:1027.0 206:236.0 207:167.0 208:53.0 209:49.0 212:48.0 213:36.0 214:39.0 215:57.0 216:45.0 217:978.0 218:344.0 219:126.0 220:41.0 221:357.0 222:146.0 223:54.0 227:26.0 230:15.0 231:4122.0 232:885.0 233:7111.0 234:1161.0 235:545.0 236:107.0 237:55.0 242:23.0 243:18.0 244:25.0 246:1622.0 247:355.0 248:162.0 249:33.0 254:30.0 255:31.0 258:23.0 260:47.0 261:47.0 262:34.0 264:31.0 265:38.0 267:29.0 268:23.0 273:20.0 274:20.0 275:31.0 278:38.0 279:35.0 282:38.0 288:23.0 289:19.0 294:18.0 296:19.0 297:28.0 299:14.0 318:19.0 320:45.0 321:1001.0 322:318.0 323:154.0 324:28.0 325:24.0 326:19.0 333:19.0 335:25.0 336:31.0 339:21.0 344:29.0 345:35.0 347:32.0 349:15.0 352:24.0 358:27.0 366:20.0 367:21.0 368:35.0 372:35.0 384:18.0 386:38.0 392:21.0 396:24.0 397:24.0 402:41.0 403:22.0 415:42.0 417:14.0 420:42.0 429:22.0 431:25.0 443:14.0 448:23.0 449:18.0 451:13.0 457:20.0 458:14.0 466:23.0 468:19.0 469:18.0 474:31.0 477:25.0 478:31.0 480:21.0 487:17.0 491:18.0 492:27.0 498:54.0 500:22.0 2-hydroxybutanoic acid 440864 C05984 86:245.0 87:1207.0 89:112.0 95:545.0 97:102.0 99:553.0 101:976.0 103:517.0 104:78.0 112:23.0 113:68.0 114:20.0 115:1186.0 116:223.0 117:711.0 125:24.0 129:273.0 131:25648.0 132:2895.0 133:3706.0 134:1175.0 137:61.0 138:29.0 139:26.0 143:727.0 144:93.0 145:26.0 147:22332.0 148:3774.0 149:2177.0 150:118.0 151:24.0 169:35.0 175:94.0 184:455.0 189:64.0 190:978.0 191:270.0 192:77.0 195:16.0 205:1662.0 206:222.0 207:96.0 219:95.0 224:24.0 233:523.0 278:50.0 292:17.0 310:24.0 356:14.0 364:21.0 448:28.0 452:19.0 484:38.0 2-hydroxyglutaric acid 43 C02630 85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0 2-hydroxyhexanoic acid 99824 85:2528.0 86:217.0 89:1183.0 91:1239.0 92:10.0 95:533.0 96:320.0 97:3794.0 99:1207.0 100:413.0 101:9121.0 102:2348.0 103:244244.0 104:22720.0 105:10978.0 106:385.0 107:98.0 111:328.0 113:645.0 114:79.0 115:3049.0 116:1091.0 117:13399.0 118:1166.0 119:2183.0 120:143.0 121:80.0 123:138.0 125:211.0 126:184.0 127:839.0 128:82.0 129:7199.0 130:1397.0 131:13592.0 132:1792.0 133:21896.0 134:3009.0 135:1463.0 136:132.0 138:68.0 143:5138.0 144:618.0 145:1389.0 146:90.0 147:104905.0 148:16420.0 149:12352.0 150:991.0 151:327.0 153:20.0 155:100.0 157:358.0 158:475.0 159:103472.0 160:14124.0 161:4138.0 162:220.0 163:106.0 165:39.0 169:340.0 170:104.0 171:5038.0 172:718.0 173:296.0 175:937.0 176:196.0 177:16538.0 178:2166.0 179:868.0 185:137.0 187:351.0 188:36.0 189:124.0 190:3187.0 191:817.0 192:253.0 199:12.0 203:845.0 204:308.0 205:141.0 206:29.0 215:15.0 217:382.0 218:34.0 219:1293.0 220:417.0 221:157.0 222:26.0 230:19.0 231:15.0 233:5514.0 234:1116.0 235:408.0 236:94.0 245:146.0 246:30.0 255:21.0 256:19.0 260:25.0 261:3277.0 262:590.0 263:224.0 264:52.0 266:23.0 270:13.0 275:24.0 278:20.0 279:16.0 280:12.0 316:15.0 317:14.0 319:11.0 322:9.0 339:19.0 344:14.0 369:14.0 417:15.0 442:16.0 445:14.0 454:11.0 476:14.0 2-hydroxyvaleric acid 98009 85:783.0 86:12.0 89:96.0 95:343.0 99:185.0 101:10.0 110:16.0 113:33.0 115:380.0 116:57.0 117:78.0 127:85.0 130:28.0 131:2537.0 132:259.0 133:199.0 147:2527.0 148:299.0 149:168.0 189:23.0 200:55.0 204:42.0 205:87.0 247:159.0 2-isopropylmalic acid 5280523 C02504 85:164.0 86:435.0 91:1392.0 92:56.0 93:44.0 94:188.0 95:690.0 97:445.0 98:159.0 99:1079.0 100:625.0 102:285.0 108:29.0 111:197.0 112:121.0 113:1409.0 115:3750.0 116:999.0 117:1809.0 118:177.0 119:438.0 123:320.0 124:51.0 125:87.0 128:4253.0 129:1939.0 130:566.0 131:725.0 132:283.0 133:2294.0 134:245.0 141:264.0 142:225.0 143:1827.0 144:249.0 145:55.0 147:13353.0 148:2418.0 149:2887.0 150:485.0 151:484.0 152:89.0 153:36.0 156:237.0 157:2401.0 158:840.0 159:420.0 160:126.0 161:106.0 163:422.0 165:26.0 169:578.0 170:83.0 171:252.0 173:337.0 176:51.0 177:141.0 178:30.0 179:50.0 180:4.0 181:136.0 184:77.0 185:1273.0 186:101.0 187:33.0 189:74.0 191:97.0 197:8.0 199:1.0 201:610.0 202:94.0 203:152.0 204:106.0 207:125.0 208:5.0 213:996.0 214:218.0 215:169.0 216:39.0 217:978.0 221:778.0 222:139.0 228:30.0 229:77.0 231:1754.0 232:315.0 233:174.0 236:47.0 237:25.0 241:2.0 242:20.0 243:1777.0 244:295.0 245:208.0 246:1.0 247:35.0 248:17.0 252:20.0 254:5.0 258:93.0 259:1983.0 260:411.0 261:340.0 262:14.0 263:81.0 269:57.0 270:6.0 274:9.0 275:6172.0 276:1291.0 277:397.0 278:48.0 279:4.0 286:10.0 287:1027.0 288:166.0 289:175.0 292:44.0 298:7.0 300:10.0 305:217.0 306:71.0 307:61.0 309:32.0 310:26.0 319:22.0 321:60.0 322:6.0 323:15.0 329:83.0 331:4.0 343:48.0 344:80.0 348:7.0 349:686.0 350:272.0 351:154.0 352:8.0 358:7.0 377:460.0 378:152.0 379:14.0 395:16.0 408:2.0 423:10.0 456:24.0 462:10.0 474:6.0 494:2.0 2-ketoadipic acid 71 C00322 85:1118.0 86:3469.0 89:26799.0 90:2045.0 91:996.0 96:9839.0 97:2103.0 98:1057.0 99:7409.0 100:44834.0 101:2960.0 116:1243.0 126:233.0 127:14755.0 128:2243.0 129:3322.0 130:1441.0 137:46.0 140:12.0 142:4138.0 158:299.0 186:1364.0 202:161.0 203:173.0 217:1678.0 218:97.0 219:91.0 255:25.0 262:128.0 264:39.0 278:39.0 282:42.0 292:28.0 303:13.0 304:18.0 317:27.0 321:15.0 325:27.0 326:28.0 332:35.0 344:48.0 348:46.0 350:14.0 354:23.0 361:27.0 371:29.0 376:16.0 392:18.0 394:36.0 416:21.0 439:41.0 441:27.0 445:31.0 447:20.0 454:34.0 455:14.0 484:14.0 496:20.0 2-methylglutaric acid 85:2398.0 86:3456.0 87:2125.0 88:2450.0 91:675.0 93:355.0 94:1659.0 95:402.0 98:544.0 101:3722.0 105:547.0 107:89.0 109:393.0 110:223.0 111:2507.0 112:337.0 113:1394.0 115:840.0 116:3713.0 121:47.0 123:66.0 125:105.0 129:9017.0 130:5478.0 131:2905.0 132:864.0 133:2471.0 134:570.0 135:1236.0 136:64.0 140:715.0 141:562.0 143:4765.0 144:3952.0 145:2653.0 146:3071.0 147:41095.0 148:13035.0 149:14929.0 150:3063.0 151:980.0 152:59.0 157:11649.0 158:3625.0 159:1753.0 162:710.0 164:313.0 167:2700.0 169:6246.0 170:1189.0 171:419.0 172:12218.0 173:2419.0 174:825.0 175:579.0 183:958.0 185:394.0 189:3058.0 192:26.0 194:93.0 198:121.0 200:1150.0 201:828.0 202:169.0 203:614.0 204:7107.0 205:1569.0 206:520.0 207:66.0 214:52.0 216:85.0 217:481.0 218:708.0 222:1281.0 223:375.0 224:107.0 225:14.0 227:99.0 231:3668.0 232:2245.0 244:300.0 247:2315.0 248:1286.0 249:408.0 250:107.0 269:502.0 272:92.0 275:6053.0 276:1854.0 277:570.0 278:88.0 286:23.0 288:49.0 291:247.0 305:174.0 314:26.0 330:36.0 346:33.0 350:30.0 366:30.0 367:19.0 372:23.0 385:23.0 395:41.0 400:31.0 415:33.0 427:37.0 429:35.0 431:20.0 434:26.0 453:42.0 459:28.0 475:54.0 480:18.0 489:43.0 491:29.0 493:22.0 2-methylglyceric acid NIST 560781 85:468.0 86:410.0 90:4.0 99:95.0 100:150.0 101:334.0 102:650.0 103:1303.0 104:117.0 107:177.0 110:383.0 113:27.0 114:5.0 115:583.0 116:784.0 117:203.0 118:152.0 119:88.0 120:1.0 126:1.0 129:3186.0 130:835.0 131:2686.0 132:167.0 133:2046.0 134:488.0 135:105.0 136:18.0 143:101.0 144:86.0 146:77.0 147:6607.0 148:872.0 149:1136.0 150:138.0 151:64.0 155:31.0 159:17.0 160:27.0 163:820.0 164:106.0 168:193.0 172:83.0 173:15.0 174:472.0 175:46.0 177:56.0 178:2.0 180:38.0 181:25.0 183:35.0 185:35.0 189:767.0 190:119.0 191:119.0 193:43.0 195:2.0 197:13.0 202:1.0 203:1270.0 204:229.0 205:257.0 211:89.0 213:2.0 215:5.0 219:3201.0 220:654.0 221:282.0 222:33.0 231:228.0 233:876.0 234:117.0 235:25.0 241:18.0 248:23.0 268:1.0 276:4.0 289:1.0 293:50.0 299:47.0 300:97.0 301:30.0 306:181.0 307:67.0 308:1.0 316:22.0 321:106.0 322:26.0 325:4.0 365:3.0 372:43.0 373:100.0 375:13.0 385:28.0 410:10.0 423:1.0 450:5.0 451:11.0 454:2.0 456:17.0 472:26.0 475:2.0 2-monoolein 5319879 85:232.0 87:211.0 88:58.0 89:445.0 91:823.0 92:128.0 93:916.0 94:354.0 95:1224.0 96:388.0 97:243.0 98:63.0 99:217.0 101:1656.0 102:154.0 103:14217.0 104:1223.0 105:902.0 107:335.0 108:145.0 109:395.0 110:153.0 111:102.0 112:25.0 113:248.0 114:23.0 115:284.0 116:221.0 117:652.0 119:259.0 120:34.0 121:300.0 122:28.0 123:125.0 124:65.0 125:21.0 128:32.0 129:8919.0 130:1155.0 131:1582.0 132:109.0 133:1180.0 134:82.0 135:308.0 136:101.0 137:66.0 138:42.0 141:9.0 143:150.0 144:28.0 145:197.0 146:107.0 147:4502.0 148:866.0 149:642.0 150:101.0 151:59.0 157:56.0 159:111.0 161:30.0 163:305.0 164:82.0 166:22.0 167:21.0 169:17.0 171:88.0 172:29.0 173:49.0 174:36.0 175:226.0 176:47.0 177:151.0 178:61.0 188:32.0 189:151.0 190:22.0 191:500.0 192:29.0 194:22.0 201:220.0 202:33.0 203:711.0 204:235.0 205:92.0 208:52.0 213:17.0 215:58.0 217:521.0 218:939.0 219:486.0 220:174.0 221:28.0 222:25.0 225:21.0 237:32.0 241:19.0 244:47.0 246:28.0 255:18.0 261:24.0 262:71.0 263:43.0 264:29.0 265:12.0 270:19.0 271:7.0 276:15.0 280:14.0 281:57.0 309:20.0 311:18.0 322:12.0 326:16.0 336:12.0 337:99.0 338:34.0 341:28.0 351:16.0 367:42.0 370:14.0 387:23.0 397:19.0 408:176.0 409:75.0 410:12.0 412:25.0 413:19.0 427:27.0 429:17.0 430:24.0 447:16.0 469:18.0 471:26.0 474:15.0 477:18.0 481:17.0 483:34.0 484:40.0 485:15.0 486:17.0 500:23.0 3-(3-hydroxyphenyl)propionic acid 91 C11457 89:291.0 93:40.0 95:377.0 96:195.0 98:245.0 121:35.0 135:49.0 151:15.0 173:14.0 176:25.0 177:220.0 179:63.0 180:67.0 192:568.0 193:139.0 205:579.0 206:39.0 310:46.0 334:3.0 3,4-dihydroxybenzoic acid 72 C00230 89:294.0 91:134.0 93:177.0 95:84.0 99:23.0 101:1.0 105:717.0 106:34.0 107:597.0 108:35.0 109:434.0 110:81.0 114:14.0 116:27.0 119:71.0 121:58.0 122:15.0 123:183.0 127:81.0 130:7.0 133:258.0 134:189.0 135:133.0 136:54.0 137:2319.0 138:203.0 139:29.0 141:73.0 142:124.0 143:107.0 144:53.0 149:8.0 151:103.0 152:33.0 157:315.0 160:202.0 161:42.0 162:19.0 163:433.0 164:141.0 165:2034.0 166:273.0 167:72.0 173:11.0 174:35.0 178:86.0 179:519.0 181:31.0 183:69.0 184:122.0 193:22233.0 194:3160.0 195:1208.0 196:172.0 197:36.0 202:28.0 204:13.0 206:15.0 207:171.0 209:77.0 212:45.0 213:69.0 216:21.0 217:520.0 219:16.0 221:305.0 222:51.0 223:1672.0 224:319.0 225:145.0 226:54.0 230:24.0 235:14.0 237:45.0 239:17.0 244:68.0 245:20.0 251:25.0 253:101.0 256:93.0 257:73.0 258:32.0 259:21.0 263:24.0 264:5.0 266:22.0 267:804.0 268:98.0 269:60.0 271:8.0 273:78.0 275:4.0 279:39.0 280:21.0 281:734.0 282:183.0 283:110.0 287:7.0 291:9.0 292:5.0 295:1.0 300:11.0 303:4.0 306:2.0 307:48.0 310:7.0 311:1547.0 312:557.0 313:179.0 316:16.0 324:28.0 326:3.0 330:19.0 337:1.0 338:7.0 341:76.0 346:13.0 347:12.0 348:18.0 349:5.0 350:14.0 351:1.0 353:17.0 354:32.0 355:1767.0 356:572.0 357:196.0 358:72.0 359:23.0 360:4.0 362:14.0 363:14.0 366:21.0 369:138.0 370:2587.0 371:857.0 372:455.0 373:68.0 374:16.0 375:9.0 376:7.0 391:3.0 403:39.0 405:14.0 408:6.0 409:27.0 410:14.0 412:4.0 419:2.0 422:1.0 426:16.0 429:22.0 430:6.0 437:10.0 438:31.0 447:1.0 453:7.0 468:2.0 471:2.0 473:1.0 483:13.0 485:6.0 489:4.0 496:13.0 497:6.0 3-(4-hydroxyphenyl)propionic acid 10394 C01744 85:576.0 87:354.0 88:431.0 89:1639.0 90:679.0 91:2659.0 92:227.0 93:254.0 95:404.0 97:47.0 99:124.0 101:578.0 102:306.0 104:649.0 105:1003.0 107:471.0 110:63.0 115:641.0 116:1512.0 117:868.0 118:186.0 119:494.0 120:81.0 121:377.0 123:164.0 124:62.0 127:41.0 131:1081.0 133:818.0 134:134.0 135:1445.0 136:155.0 137:195.0 140:1363.0 141:53.0 145:234.0 147:1204.0 148:168.0 149:1752.0 150:374.0 151:1308.0 152:200.0 159:135.0 161:932.0 162:164.0 163:1970.0 164:258.0 165:230.0 166:110.0 167:38.0 175:306.0 176:2.0 177:7710.0 178:1228.0 179:34264.0 180:5090.0 181:1296.0 182:114.0 187:75.0 191:31.0 192:25941.0 193:4590.0 194:1008.0 195:181.0 196:14.0 205:427.0 206:63.0 209:39.0 238:21.0 247:28.0 251:22.0 294:8.0 295:773.0 296:223.0 297:34.0 298:36.0 299:65.0 300:28.0 305:13.0 307:30.0 310:2518.0 311:540.0 312:20.0 313:53.0 315:13.0 320:26.0 321:31.0 334:28.0 339:27.0 353:42.0 354:25.0 359:24.0 361:23.0 366:37.0 378:12.0 391:15.0 393:13.0 412:15.0 414:13.0 415:39.0 418:15.0 430:18.0 432:29.0 444:25.0 446:11.0 449:22.0 453:31.0 454:15.0 458:23.0 465:11.0 466:24.0 487:22.0 3,6-anhydro-D-galactose 16069996 C06474 85:192.0 86:135.0 87:64.0 88:217.0 89:4369.0 90:296.0 91:328.0 92:63.0 93:171.0 94:173.0 95:2021.0 96:291.0 97:94.0 98:608.0 99:333.0 100:613.0 101:2506.0 102:326.0 103:4816.0 104:494.0 105:1735.0 106:197.0 107:96.0 108:60.0 109:30.0 110:66.0 111:435.0 112:245.0 113:287.0 114:68.0 115:458.0 116:580.0 117:2812.0 118:407.0 119:583.0 121:215.0 122:64.0 123:123.0 124:59.0 125:104.0 126:952.0 127:256.0 128:211.0 129:666.0 130:92.0 131:1314.0 132:201.0 133:4904.0 134:464.0 135:416.0 137:76.0 138:13.0 139:173.0 140:123.0 141:91.0 142:8329.0 143:1466.0 144:307.0 145:124.0 146:19.0 147:8079.0 148:1189.0 149:694.0 150:73.0 151:29.0 153:111.0 154:58.0 156:138.0 157:95.0 158:116.0 159:102.0 160:51.0 161:56.0 162:28.0 163:346.0 164:33.0 166:59.0 167:546.0 168:144.0 169:430.0 170:278.0 171:26.0 172:144.0 173:89.0 174:98.0 175:117.0 179:36.0 180:52.0 181:128.0 182:20.0 183:10.0 184:70.0 185:81.0 186:14.0 187:11.0 188:7.0 189:237.0 190:91.0 191:407.0 192:84.0 194:34.0 195:99.0 196:85.0 197:4.0 198:49.0 199:733.0 200:354.0 201:576.0 202:79.0 203:19.0 204:278.0 205:1083.0 206:213.0 207:110.0 210:47.0 211:54.0 212:102.0 213:79.0 214:57.0 215:8.0 216:58.0 217:1059.0 218:154.0 219:91.0 220:16.0 225:181.0 226:103.0 227:96.0 228:43.0 230:47.0 231:15504.0 232:2690.0 233:844.0 234:88.0 239:8.0 241:36.0 242:34.0 243:307.0 244:81.0 245:39.0 254:26.0 255:32.0 257:169.0 258:47.0 259:35.0 268:23.0 269:51.0 271:98.0 273:154.0 274:29.0 277:58.0 279:13.0 284:52.0 285:79.0 286:34.0 287:36.0 291:14.0 299:45.0 300:12.0 301:14.0 307:182.0 308:64.0 309:30.0 311:6.0 315:390.0 316:210.0 317:92.0 319:10.0 323:16.0 324:10.0 327:9.0 330:29.0 331:63.0 333:149.0 334:9.0 335:17.0 336:24.0 339:25.0 343:16.0 346:12.0 358:20.0 360:23.0 361:10.0 370:15.0 373:23.0 374:10.0 375:24.0 376:8.0 381:12.0 384:15.0 387:15.0 398:14.0 403:18.0 404:36.0 405:186.0 406:86.0 407:76.0 410:17.0 421:108.0 422:40.0 423:18.0 424:20.0 443:24.0 444:16.0 445:13.0 455:10.0 457:13.0 459:15.0 460:15.0 466:18.0 486:13.0 487:11.0 498:15.0 3-hydroxybenzoic acid 7420 C00587 87:158.0 88:65.0 89:1516.0 90:603.0 91:5819.0 92:1803.0 93:476.0 94:59.0 95:610.0 96:132.0 97:398.0 98:223.0 103:916.0 104:798.0 105:1461.0 106:183.0 107:564.0 108:48.0 109:168.0 111:447.0 112:338.0 115:345.0 118:337.0 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147:1669.0 148:27.0 149:544.0 150:150.0 151:315.0 153:6.0 155:105.0 156:84.0 157:117.0 158:5.0 160:51.0 161:5.0 163:60.0 168:39.0 169:15.0 170:45.0 171:255.0 172:32.0 173:40.0 175:77.0 176:14.0 177:94.0 178:10.0 179:323.0 180:75.0 181:25.0 182:69.0 184:172.0 185:24.0 186:1.0 188:11.0 189:142.0 190:115.0 191:10.0 192:1864.0 193:2811.0 194:522.0 195:263.0 199:182.0 202:40.0 204:182.0 205:67.0 206:37.0 207:148.0 208:12.0 210:26.0 212:34.0 215:125.0 216:23.0 218:2562.0 219:796.0 220:302.0 221:15.0 222:3.0 223:3496.0 224:788.0 225:234.0 226:45.0 228:18.0 230:64.0 231:335.0 232:148.0 233:18.0 235:12.0 236:5.0 237:28.0 241:46.0 242:40.0 243:21.0 244:1.0 245:2.0 246:4.0 248:25.0 252:32.0 256:159.0 258:158.0 259:186.0 261:146.0 263:2.0 266:142.0 267:3126.0 268:862.0 269:277.0 270:60.0 271:18.0 272:267.0 273:92.0 274:28.0 275:85.0 276:59.0 277:2.0 278:1.0 281:101.0 282:571.0 283:128.0 284:27.0 289:267.0 290:47.0 291:47.0 292:13.0 293:26.0 294:5.0 295:1.0 299:29.0 301:47.0 305:8.0 306:2.0 307:1.0 314:62.0 318:7.0 320:34.0 321:1.0 329:40.0 333:4.0 334:4.0 338:7.0 349:15.0 351:10.0 354:10.0 359:17.0 361:12.0 362:7.0 364:8.0 366:2.0 371:18.0 383:14.0 385:22.0 389:7.0 390:16.0 391:58.0 394:13.0 398:30.0 406:1.0 412:31.0 414:10.0 421:1.0 423:18.0 424:2.0 425:1.0 434:5.0 439:2.0 445:10.0 446:1.0 458:9.0 463:6.0 466:2.0 470:7.0 471:13.0 473:18.0 477:7.0 483:1.0 484:14.0 485:7.0 487:4.0 489:2.0 492:47.0 494:1.0 500:24.0 4-hydroxybutyric acid 10413 C00989 85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0 4-hydroxyphenylacetic acid 127 C00642 85:74.0 89:848.0 90:484.0 91:340.0 93:30.0 95:3.0 97:50.0 98:40.0 101:1.0 102:542.0 104:207.0 105:301.0 107:207.0 109:9.0 112:6.0 113:36.0 114:37.0 116:22.0 117:97.0 119:14.0 121:91.0 123:17.0 130:32.0 133:307.0 134:89.0 135:516.0 136:71.0 137:25.0 142:12.0 145:27.0 147:753.0 149:559.0 150:125.0 151:12.0 153:1.0 161:273.0 162:35.0 163:909.0 164:2215.0 165:409.0 166:53.0 169:9.0 171:18.0 172:6.0 175:71.0 177:262.0 178:67.0 179:2734.0 180:359.0 181:83.0 184:195.0 190:18.0 191:342.0 193:6.0 196:10.0 200:3.0 201:4.0 203:4.0 205:38.0 206:14.0 208:10.0 209:68.0 210:15.0 215:13.0 222:2.0 225:115.0 226:3.0 230:8.0 237:84.0 238:9.0 245:16.0 246:2.0 252:1115.0 253:385.0 254:111.0 255:21.0 259:4.0 265:17.0 273:2.0 281:659.0 282:143.0 283:27.0 289:1.0 296:636.0 297:193.0 298:67.0 305:3.0 306:16.0 315:9.0 316:2.0 321:8.0 322:1.0 333:12.0 334:5.0 335:20.0 336:7.0 337:2.0 344:13.0 348:7.0 350:1.0 373:1.0 423:1.0 447:3.0 457:5.0 470:6.0 486:4.0 496:15.0 5-aminovaleric acid 138 C00431 85:189.0 86:2159.0 87:251.0 97:75.0 98:42.0 99:58.0 100:1189.0 101:180.0 102:422.0 107:116.0 109:25.0 112:223.0 114:52.0 115:46.0 116:194.0 117:280.0 123:29.0 125:1.0 126:134.0 128:21.0 129:828.0 130:249.0 131:289.0 132:190.0 133:45.0 135:16.0 146:99.0 148:253.0 152:19.0 154:184.0 156:230.0 157:40.0 158:71.0 160:40.0 170:64.0 172:165.0 174:8981.0 175:1547.0 176:642.0 177:54.0 186:31.0 188:42.0 192:384.0 193:33.0 195:1.0 198:27.0 200:625.0 201:121.0 202:86.0 218:6.0 219:369.0 220:128.0 221:13.0 226:6.0 228:130.0 230:59.0 232:4.0 241:35.0 244:82.0 260:20.0 272:53.0 275:35.0 312:6.0 318:150.0 319:46.0 320:50.0 325:6.0 355:3.0 358:2.0 383:6.0 389:15.0 399:1.0 407:18.0 415:3.0 425:3.0 439:16.0 491:2.0 5'-deoxy-5'-methylthioadenosine 439176 C00170 85:99.0 86:132.0 94:26.0 96:62.0 99:123.0 100:70.0 101:24.0 105:120.0 111:44.0 112:105.0 113:82.0 114:27.0 115:34.0 121:46.0 122:14.0 123:36.0 126:141.0 129:197.0 130:26.0 134:23.0 137:43.0 138:17.0 141:16.0 142:14.0 143:9.0 145:27.0 147:46.0 149:28.0 151:2.0 155:2.0 157:5.0 162:54.0 163:36.0 164:9.0 165:196.0 167:14.0 169:374.0 170:80.0 171:39.0 173:30.0 175:661.0 176:140.0 177:69.0 179:27.0 185:14.0 188:879.0 189:163.0 190:69.0 191:115.0 192:416.0 193:4.0 195:38.0 203:29.0 204:24.0 206:71.0 207:218.0 208:208.0 209:62.0 210:7.0 211:34.0 217:27.0 218:6.0 223:42.0 227:14.0 230:20.0 234:8.0 236:1235.0 237:221.0 238:8.0 241:12.0 245:58.0 246:10.0 249:71.0 251:23.0 254:19.0 257:6.0 266:12.0 274:15.0 277:2.0 278:6.0 281:58.0 283:29.0 288:12.0 291:3.0 292:1.0 295:10.0 298:11.0 299:10.0 321:10.0 327:34.0 328:31.0 341:25.0 342:1.0 346:2.0 351:5.0 360:1.0 363:17.0 365:3.0 373:10.0 375:7.0 376:2.0 389:9.0 401:3.0 406:26.0 414:16.0 416:1.0 427:14.0 429:6.0 430:3.0 439:12.0 447:19.0 451:18.0 452:7.0 454:9.0 455:10.0 457:13.0 475:8.0 487:1.0 488:6.0 491:13.0 492:8.0 493:5.0 494:28.0 498:10.0 500:28.0 5-hydroxymethyl-2-furoic acid NIST 80642 C20448 92:69.0 93:77.0 94:32.0 95:395.0 96:128.0 97:124.0 105:40.0 106:152.0 108:67.0 109:92.0 110:177.0 111:447.0 112:39.0 115:82.0 123:2802.0 124:246.0 125:117.0 128:270.0 133:388.0 134:293.0 135:97.0 137:42.0 138:81.0 147:3685.0 148:315.0 149:259.0 150:69.0 152:21.0 153:327.0 154:28.0 168:14.0 169:1041.0 170:117.0 175:38.0 177:35.0 178:35.0 182:37.0 197:598.0 198:39.0 199:34.0 203:33.0 209:19.0 210:24.0 227:47.0 228:15.0 230:19.0 243:45.0 271:1078.0 272:260.0 273:130.0 285:21.0 286:55.0 287:18.0 295:34.0 299:28.0 304:13.0 319:32.0 343:12.0 347:27.0 348:27.0 387:16.0 390:20.0 397:16.0 399:17.0 400:13.0 405:12.0 413:13.0 414:31.0 416:13.0 421:29.0 424:18.0 426:24.0 431:14.0 432:21.0 435:12.0 442:25.0 443:16.0 446:13.0 449:20.0 451:25.0 454:32.0 459:21.0 460:16.0 462:14.0 463:11.0 469:11.0 470:13.0 474:27.0 480:19.0 486:21.0 487:15.0 493:16.0 499:17.0 6-deoxygalactofuranose NIST 11953811 C02431 88:4.0 89:7.0 103:11.0 106:38.0 108:4.0 111:28.0 130:123.0 131:15.0 132:17.0 134:143.0 143:564.0 147:944.0 163:16.0 168:1.0 178:11.0 183:72.0 184:19.0 185:30.0 191:896.0 193:80.0 194:30.0 199:5.0 203:127.0 204:1252.0 205:61.0 206:49.0 209:63.0 215:484.0 216:53.0 217:3092.0 218:576.0 219:159.0 221:21.0 222:48.0 229:6.0 230:179.0 231:75.0 254:47.0 255:142.0 256:4.0 257:60.0 259:8.0 265:19.0 267:104.0 273:259.0 274:19.0 275:13.0 276:3.0 279:7.0 281:12.0 282:1.0 289:120.0 290:21.0 294:5.0 296:2.0 302:16.0 305:235.0 306:25.0 307:4.0 309:31.0 314:10.0 317:61.0 318:44.0 326:10.0 331:82.0 332:16.0 341:50.0 343:29.0 344:140.0 345:10.0 347:21.0 357:19.0 358:23.0 360:3.0 366:5.0 369:118.0 382:15.0 391:2.0 392:18.0 393:2.0 397:24.0 402:17.0 403:10.0 406:8.0 408:21.0 409:14.0 416:23.0 419:44.0 420:25.0 421:2.0 445:9.0 447:7.0 448:7.0 453:4.0 456:12.0 458:1.0 471:5.0 473:15.0 475:6.0 478:5.0 479:5.0 480:6.0 482:4.0 492:3.0 496:4.0 6-deoxyglucitol NIST 151266 85:700.0 86:543.0 87:861.0 88:477.0 89:2187.0 90:170.0 91:80.0 95:702.0 98:1.0 99:585.0 100:206.0 101:3261.0 102:617.0 103:11118.0 104:1086.0 105:590.0 107:33.0 110:22.0 111:180.0 112:30.0 113:432.0 114:101.0 115:1563.0 116:1327.0 117:44565.0 118:4828.0 119:2295.0 120:120.0 121:2.0 123:33.0 125:17.0 127:236.0 128:1.0 129:11360.0 130:1455.0 131:5741.0 132:609.0 133:5630.0 134:701.0 135:477.0 140:20.0 141:199.0 142:70.0 143:3543.0 144:463.0 145:353.0 147:23087.0 148:3622.0 149:2516.0 150:228.0 151:222.0 152:19.0 153:1.0 154:1.0 155:112.0 156:64.0 157:3938.0 158:528.0 159:406.0 160:59.0 161:200.0 163:497.0 164:71.0 167:448.0 168:16.0 169:170.0 170:11.0 171:359.0 172:159.0 173:188.0 174:478.0 175:459.0 176:84.0 177:225.0 184:116.0 185:52.0 186:8.0 187:48.0 188:23.0 189:2017.0 190:435.0 191:1292.0 192:159.0 193:77.0 197:11.0 199:10.0 201:209.0 202:30.0 203:575.0 204:2289.0 205:9015.0 206:1942.0 207:1068.0 208:109.0 212:1.0 214:9.0 215:70.0 216:13.0 217:6619.0 218:1827.0 219:4323.0 220:818.0 221:990.0 222:177.0 223:85.0 229:1078.0 230:329.0 231:2118.0 232:504.0 233:151.0 243:79.0 244:45.0 245:11.0 246:3.0 247:55.0 256:32.0 257:576.0 258:112.0 259:28.0 275:27.0 276:18.0 277:1216.0 278:405.0 279:148.0 280:10.0 281:30.0 285:33.0 290:5.0 291:552.0 293:54.0 305:279.0 306:79.0 307:658.0 308:161.0 309:41.0 318:114.0 319:6717.0 320:2261.0 321:1434.0 322:342.0 323:78.0 330:5.0 331:280.0 332:37.0 333:175.0 334:36.0 346:26.0 347:18.0 475:3.0 6-deoxyglucose 441480 C08352 85:1382.0 86:894.0 87:839.0 88:367.0 89:5317.0 90:407.0 91:305.0 95:82.0 96:126.0 97:153.0 98:192.0 99:868.0 100:2605.0 101:2321.0 102:1181.0 103:5551.0 104:561.0 105:2504.0 106:242.0 107:146.0 108:149.0 109:70.0 110:120.0 111:250.0 112:338.0 113:533.0 114:1548.0 115:2124.0 116:1054.0 117:90320.0 118:9236.0 119:3823.0 120:191.0 121:50.0 122:58.0 124:133.0 125:98.0 126:205.0 127:703.0 128:771.0 129:7381.0 130:1805.0 131:6409.0 132:758.0 133:6297.0 134:747.0 135:454.0 136:87.0 138:56.0 140:110.0 141:165.0 142:406.0 143:1372.0 144:222.0 145:539.0 146:87.0 147:16936.0 148:2614.0 149:1943.0 150:187.0 151:106.0 153:47.0 154:169.0 155:134.0 156:151.0 157:319.0 158:315.0 159:88.0 160:14702.0 161:4245.0 162:809.0 163:760.0 164:109.0 166:27.0 167:55.0 168:55.0 169:41.0 170:140.0 171:131.0 172:213.0 173:328.0 177:153.0 178:62.0 179:37.0 180:55.0 181:90.0 182:169.0 183:60.0 184:60.0 185:30.0 186:123.0 187:37.0 188:87.0 189:1535.0 190:377.0 191:1234.0 192:224.0 193:119.0 194:58.0 198:96.0 199:45.0 200:105.0 201:720.0 202:203.0 203:1191.0 204:1881.0 205:1238.0 206:313.0 207:232.0 210:32.0 211:16.0 212:97.0 214:92.0 215:145.0 216:437.0 217:3845.0 218:886.0 219:2084.0 220:350.0 221:456.0 222:90.0 223:70.0 224:40.0 225:48.0 226:31.0 227:32.0 228:258.0 229:128.0 230:129.0 231:806.0 232:323.0 233:908.0 234:485.0 235:139.0 236:50.0 237:25.0 238:27.0 240:41.0 241:46.0 242:34.0 243:97.0 244:282.0 245:141.0 246:142.0 247:70.0 248:54.0 249:28.0 251:24.0 253:39.0 254:46.0 256:177.0 257:50.0 258:72.0 259:29.0 260:472.0 261:123.0 262:139.0 263:25.0 265:35.0 267:19.0 270:87.0 272:95.0 273:65.0 274:302.0 275:84.0 276:42.0 277:3097.0 278:844.0 279:388.0 280:98.0 281:46.0 283:40.0 284:42.0 285:34.0 286:57.0 287:42.0 288:56.0 290:48.0 291:244.0 292:95.0 293:171.0 294:58.0 295:15.0 296:33.0 297:42.0 299:23.0 300:18.0 301:35.0 302:79.0 304:100.0 305:238.0 306:128.0 307:292.0 308:69.0 309:47.0 310:50.0 311:41.0 312:14.0 313:23.0 315:38.0 316:40.0 317:32.0 318:38.0 319:243.0 320:114.0 321:873.0 322:282.0 323:137.0 324:20.0 325:31.0 326:32.0 328:23.0 330:34.0 332:32.0 333:60.0 334:52.0 335:35.0 337:26.0 340:21.0 342:36.0 343:24.0 344:51.0 346:31.0 348:25.0 349:20.0 350:38.0 352:20.0 355:26.0 359:28.0 362:41.0 363:29.0 364:153.0 366:42.0 369:33.0 374:25.0 375:24.0 376:30.0 377:60.0 382:31.0 383:44.0 386:40.0 387:33.0 393:36.0 394:44.0 395:33.0 398:23.0 403:24.0 406:46.0 408:22.0 409:31.0 410:28.0 411:24.0 415:25.0 418:28.0 419:34.0 421:12.0 424:25.0 425:41.0 427:36.0 428:32.0 430:18.0 431:26.0 432:23.0 435:27.0 439:14.0 443:30.0 446:28.0 451:20.0 452:23.0 455:15.0 458:29.0 459:23.0 460:31.0 464:30.0 468:48.0 475:37.0 476:37.0 478:19.0 479:34.0 483:28.0 494:25.0 499:49.0 aconitic acid 643757 C00417 85:823.0 86:194.0 87:662.0 88:337.0 89:711.0 90:119.0 91:200.0 93:1018.0 94:224.0 95:1683.0 96:1733.0 97:6038.0 98:1174.0 99:1242.0 100:178.0 101:600.0 102:310.0 103:1548.0 104:242.0 105:655.0 107:259.0 108:172.0 109:241.0 110:546.0 111:911.0 112:674.0 113:694.0 115:1207.0 116:392.0 117:2280.0 118:273.0 119:1093.0 120:174.0 121:326.0 122:39.0 123:487.0 124:76.0 125:294.0 126:191.0 127:456.0 128:263.0 129:304.0 130:82.0 131:2456.0 132:433.0 133:12641.0 134:1547.0 135:1441.0 136:68.0 137:131.0 138:116.0 139:600.0 140:589.0 141:1958.0 142:188.0 143:858.0 144:141.0 145:165.0 146:30.0 147:68394.0 148:11613.0 149:12191.0 150:1479.0 151:543.0 152:95.0 154:177.0 155:698.0 156:491.0 157:1087.0 158:217.0 159:340.0 160:96.0 161:209.0 163:232.0 164:59.0 166:51.0 168:110.0 169:1152.0 170:278.0 171:563.0 172:174.0 173:223.0 174:29.0 175:113.0 176:36.0 177:524.0 178:117.0 179:97.0 180:39.0 182:241.0 183:650.0 184:1346.0 185:635.0 186:162.0 187:140.0 188:22.0 189:104.0 190:60.0 191:337.0 192:70.0 193:152.0 195:168.0 196:85.0 197:103.0 198:55.0 199:337.0 200:173.0 201:311.0 202:135.0 203:90.0 204:99.0 205:87.0 206:80.0 207:390.0 208:123.0 210:36.0 211:12535.0 212:1859.0 213:1080.0 214:289.0 215:5405.0 216:954.0 217:445.0 218:50.0 220:30.0 221:762.0 222:212.0 223:32.0 224:36.0 226:40.0 227:34.0 228:645.0 229:16572.0 230:3226.0 231:1403.0 232:208.0 233:41.0 236:38.0 237:26.0 239:42.0 240:42.0 241:84.0 242:57.0 243:239.0 245:375.0 246:93.0 248:41.0 252:30.0 253:28.0 254:37.0 255:48.0 256:268.0 257:983.0 258:264.0 259:335.0 260:89.0 263:47.0 265:50.0 268:45.0 270:20.0 271:53.0 272:697.0 273:455.0 274:62.0 275:105.0 278:53.0 284:97.0 285:4739.0 286:1085.0 287:966.0 288:254.0 289:118.0 291:52.0 292:28.0 293:30.0 294:29.0 295:47.0 296:28.0 297:35.0 298:27.0 300:778.0 301:231.0 302:136.0 303:364.0 304:149.0 305:28.0 306:58.0 307:36.0 308:19.0 310:41.0 311:38.0 312:52.0 313:29.0 314:22.0 316:32.0 317:53.0 318:44.0 323:34.0 324:22.0 327:39.0 328:51.0 330:85.0 331:69.0 332:44.0 333:92.0 337:36.0 338:51.0 339:31.0 340:34.0 342:33.0 344:59.0 346:533.0 347:88.0 348:80.0 349:54.0 351:45.0 353:45.0 356:24.0 359:39.0 360:23.0 364:32.0 366:23.0 370:12.0 371:29.0 374:261.0 375:3283.0 376:1199.0 377:532.0 378:147.0 379:88.0 380:60.0 381:50.0 383:60.0 386:48.0 391:63.0 392:31.0 394:35.0 397:36.0 398:50.0 399:15.0 400:39.0 402:27.0 403:20.0 404:55.0 405:27.0 408:39.0 410:25.0 414:19.0 415:50.0 416:36.0 417:27.0 419:31.0 420:12.0 422:26.0 425:38.0 426:34.0 427:43.0 429:25.0 430:48.0 431:21.0 432:50.0 433:21.0 434:53.0 435:17.0 437:21.0 438:51.0 439:35.0 440:37.0 443:31.0 444:35.0 445:62.0 446:40.0 448:28.0 451:37.0 452:27.0 453:51.0 455:36.0 456:47.0 458:23.0 459:33.0 460:25.0 462:40.0 463:20.0 465:53.0 467:31.0 468:24.0 469:53.0 471:36.0 472:20.0 473:30.0 474:23.0 475:30.0 476:35.0 477:39.0 481:40.0 482:48.0 485:25.0 487:25.0 489:38.0 490:20.0 491:33.0 493:18.0 494:18.0 497:19.0 499:30.0 500:27.0 adenine 190 C00147 85:54.0 86:321.0 89:1488.0 90:133.0 93:347.0 98:87.0 99:756.0 100:1997.0 101:198.0 102:25.0 103:6633.0 104:1287.0 105:1860.0 109:62.0 110:219.0 111:200.0 113:321.0 114:523.0 116:1348.0 117:506.0 121:161.0 122:80.0 123:239.0 128:119.0 129:1675.0 130:525.0 131:379.0 133:1394.0 137:80.0 138:66.0 139:31.0 141:189.0 142:302.0 146:278.0 147:8308.0 149:2849.0 150:76.0 152:58.0 155:355.0 157:2692.0 158:537.0 160:10501.0 161:1722.0 162:330.0 163:474.0 164:149.0 165:406.0 167:187.0 168:172.0 169:444.0 170:63.0 171:74.0 172:1038.0 173:172.0 176:282.0 180:121.0 182:111.0 183:71.0 184:1.0 186:179.0 187:151.0 188:246.0 189:1140.0 190:280.0 191:1102.0 192:956.0 193:19.0 201:229.0 202:188.0 204:3450.0 205:9674.0 206:2014.0 207:311.0 209:151.0 214:64.0 216:173.0 223:107.0 227:49.0 229:1621.0 232:27.0 234:387.0 236:27.0 238:24.0 239:21.0 241:3.0 242:5.0 243:646.0 245:13.0 247:136.0 250:27.0 252:10.0 255:20.0 259:11.0 260:19.0 262:53.0 263:77.0 264:5424.0 265:1131.0 266:455.0 267:160.0 269:60.0 271:293.0 273:4.0 275:34.0 276:91.0 277:70.0 278:144.0 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229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0 beta-gentiobiose 441422 C08240 85:70.0 89:982.0 90:77.0 91:136.0 95:34.0 96:80.0 97:38.0 98:38.0 99:224.0 100:200.0 101:1148.0 102:217.0 103:4272.0 104:506.0 105:629.0 107:71.0 109:45.0 111:135.0 113:198.0 115:321.0 116:420.0 117:1824.0 118:79.0 119:114.0 120:20.0 127:85.0 129:2242.0 130:489.0 131:666.0 132:66.0 133:1750.0 135:92.0 141:95.0 142:78.0 143:414.0 147:3177.0 149:321.0 150:66.0 153:43.0 155:51.0 157:385.0 159:100.0 160:2014.0 161:1227.0 162:156.0 163:42.0 169:615.0 170:149.0 171:60.0 173:37.0 176:37.0 177:138.0 179:40.0 181:26.0 183:10.0 187:79.0 189:518.0 190:140.0 192:82.0 193:340.0 197:26.0 203:177.0 204:7464.0 205:1538.0 206:727.0 207:318.0 208:37.0 209:32.0 215:99.0 217:1759.0 218:398.0 219:147.0 220:8.0 222:17.0 230:108.0 231:65.0 232:68.0 233:117.0 237:26.0 243:446.0 244:89.0 245:111.0 246:17.0 260:61.0 261:14.0 263:39.0 264:19.0 271:425.0 272:111.0 273:183.0 274:59.0 275:22.0 280:14.0 281:31.0 282:30.0 284:23.0 291:61.0 299:19.0 300:55.0 307:106.0 319:144.0 331:40.0 332:13.0 344:20.0 349:16.0 357:21.0 360:94.0 361:2095.0 362:877.0 363:404.0 364:117.0 365:17.0 387:35.0 390:24.0 416:34.0 433:20.0 437:21.0 451:23.0 486:14.0 beta-glycerolphosphate 2526 C02979 85:37.0 101:553.0 102:50.0 103:684.0 106:24.0 112:8.0 113:19.0 115:137.0 117:69.0 129:971.0 130:171.0 131:352.0 133:740.0 134:41.0 135:156.0 137:89.0 139:3.0 147:979.0 148:10.0 149:98.0 155:36.0 179:29.0 181:96.0 183:49.0 191:186.0 192:18.0 193:100.0 195:81.0 207:280.0 208:22.0 209:15.0 211:1590.0 212:184.0 213:144.0 217:86.0 218:77.0 225:19.0 227:200.0 228:29.0 234:34.0 243:1830.0 244:286.0 245:123.0 253:10.0 255:4.0 269:15.0 283:15.0 285:128.0 286:32.0 299:1137.0 300:307.0 301:149.0 302:2.0 315:191.0 316:52.0 317:16.0 321:4.0 342:30.0 357:6.0 373:62.0 374:2.0 389:79.0 390:28.0 445:57.0 446:11.0 447:5.0 471:3.0 beta-hydroxymyristic acid 85:3484.0 86:551.0 87:1694.0 88:496.0 89:823.0 90:208.0 91:1970.0 92:277.0 93:925.0 94:367.0 95:3231.0 96:1126.0 97:9578.0 98:983.0 99:1574.0 100:253.0 101:10066.0 102:1170.0 103:6706.0 104:741.0 105:871.0 106:351.0 107:645.0 108:188.0 109:1603.0 110:396.0 111:4689.0 112:337.0 113:695.0 114:195.0 115:1751.0 116:1222.0 117:8612.0 118:855.0 119:1064.0 120:148.0 121:749.0 122:120.0 123:409.0 124:175.0 125:776.0 126:522.0 127:1965.0 128:194.0 129:4488.0 130:5179.0 131:4494.0 132:1029.0 133:8502.0 134:1159.0 135:1121.0 136:147.0 137:235.0 138:89.0 139:129.0 140:24.0 141:100.0 142:127.0 143:3896.0 144:510.0 145:598.0 146:288.0 147:61686.0 148:10013.0 149:9149.0 150:881.0 151:449.0 152:65.0 153:60.0 155:232.0 156:111.0 157:531.0 158:166.0 159:225.0 160:55.0 161:207.0 162:56.0 163:211.0 164:72.0 165:135.0 166:177.0 167:74.0 169:126.0 171:339.0 172:154.0 173:127.0 174:64.0 175:451.0 176:66.0 177:1055.0 178:160.0 179:123.0 180:50.0 181:56.0 183:68.0 184:78.0 185:390.0 186:186.0 187:42.0 188:34.0 189:7674.0 190:1371.0 191:3900.0 192:654.0 193:285.0 194:60.0 195:43.0 197:42.0 199:259.0 200:104.0 201:200.0 202:62.0 203:437.0 204:1902.0 205:430.0 206:92.0 207:250.0 208:165.0 209:206.0 213:95.0 214:43.0 215:121.0 216:105.0 217:4320.0 218:720.0 219:354.0 220:50.0 221:109.0 222:29.0 223:44.0 224:18.0 226:27.0 227:106.0 230:37.0 231:155.0 233:18777.0 234:3458.0 235:1316.0 236:154.0 239:52.0 241:86.0 247:30.0 251:70.0 255:39.0 256:20.0 257:4973.0 258:1005.0 259:269.0 265:28.0 269:31.0 270:309.0 271:108.0 281:66.0 283:682.0 284:147.0 287:49.0 295:50.0 297:42.0 298:129.0 299:39.0 300:23.0 313:23.0 315:25.0 330:33.0 331:1519.0 332:582.0 333:259.0 356:51.0 357:588.0 358:367.0 359:147.0 360:32.0 362:17.0 363:26.0 366:28.0 372:99.0 373:1838.0 374:666.0 375:234.0 376:29.0 402:32.0 404:22.0 407:30.0 beta-sitosterol 222284 C01753 85:2766.0 86:101.0 87:57.0 89:458.0 91:5648.0 92:1009.0 93:4837.0 94:854.0 95:7005.0 96:398.0 97:1583.0 98:69.0 99:841.0 101:529.0 102:39.0 103:648.0 104:289.0 105:5798.0 106:1007.0 107:5082.0 108:945.0 109:3381.0 110:296.0 111:1228.0 112:109.0 113:310.0 114:25.0 115:1041.0 116:430.0 117:2402.0 118:725.0 119:4929.0 120:2342.0 121:4665.0 122:692.0 123:1370.0 124:121.0 125:512.0 127:195.0 128:627.0 129:14060.0 130:2151.0 131:3289.0 132:994.0 133:3024.0 134:689.0 135:1929.0 136:384.0 137:610.0 138:105.0 139:188.0 141:470.0 142:415.0 143:2336.0 144:809.0 145:4269.0 146:1037.0 147:1361.0 148:839.0 149:1042.0 150:139.0 151:321.0 152:124.0 153:214.0 154:36.0 155:954.0 156:291.0 157:1007.0 158:563.0 159:2523.0 160:1767.0 161:2070.0 162:578.0 163:1438.0 164:177.0 165:313.0 166:48.0 167:147.0 168:104.0 169:396.0 170:109.0 171:709.0 172:279.0 173:1495.0 174:462.0 175:723.0 176:207.0 177:528.0 178:79.0 179:232.0 180:31.0 181:286.0 182:167.0 183:217.0 185:453.0 186:181.0 187:373.0 188:113.0 189:478.0 190:114.0 191:187.0 192:111.0 193:179.0 194:144.0 195:142.0 196:185.0 197:283.0 198:62.0 199:563.0 200:169.0 201:433.0 202:74.0 203:579.0 204:45.0 205:144.0 207:648.0 208:411.0 209:152.0 210:116.0 211:49.0 212:20.0 213:827.0 214:290.0 215:499.0 216:106.0 217:483.0 218:82.0 219:62.0 220:15.0 221:203.0 222:32.0 224:24.0 225:86.0 227:232.0 228:125.0 229:229.0 230:60.0 231:186.0 232:15.0 233:53.0 234:55.0 235:129.0 239:46.0 240:45.0 241:145.0 242:15.0 243:27.0 245:178.0 246:26.0 247:187.0 248:88.0 249:55.0 250:55.0 251:39.0 252:8.0 253:90.0 254:49.0 255:885.0 256:154.0 257:59.0 258:30.0 259:139.0 260:21.0 261:152.0 262:36.0 263:35.0 265:58.0 266:20.0 267:40.0 269:12.0 270:8.0 271:6.0 272:1.0 273:90.0 274:93.0 275:356.0 276:51.0 277:27.0 278:20.0 281:142.0 282:33.0 283:121.0 284:51.0 287:37.0 288:37.0 289:50.0 291:26.0 295:26.0 297:27.0 299:61.0 301:15.0 302:67.0 303:65.0 304:32.0 305:16.0 309:15.0 313:13.0 314:27.0 315:22.0 316:6.0 318:25.0 320:5.0 321:3.0 323:30.0 327:48.0 328:17.0 329:81.0 330:21.0 332:10.0 336:1.0 337:21.0 339:5.0 340:18.0 341:8.0 342:27.0 344:26.0 345:12.0 347:10.0 350:15.0 352:1.0 354:78.0 355:150.0 356:348.0 357:1139.0 358:350.0 359:9.0 364:6.0 365:25.0 366:6.0 367:3.0 368:52.0 369:2.0 379:3.0 380:17.0 381:450.0 382:234.0 383:67.0 384:33.0 386:22.0 388:23.0 391:17.0 393:15.0 395:55.0 396:1119.0 397:519.0 398:108.0 399:9.0 404:21.0 409:21.0 411:18.0 416:40.0 418:27.0 423:21.0 429:17.0 432:23.0 434:5.0 437:2.0 439:23.0 440:12.0 441:19.0 444:21.0 447:8.0 453:2.0 457:16.0 458:30.0 470:10.0 471:99.0 472:88.0 474:6.0 476:17.0 478:18.0 480:6.0 481:6.0 485:33.0 486:298.0 487:263.0 488:96.0 490:18.0 493:1.0 495:11.0 bisphosphoglycerol NIST 102018 85:464.0 87:35.0 89:33.0 96:1005.0 97:67.0 98:32.0 99:267.0 101:1010.0 103:70.0 104:8.0 107:202.0 109:32.0 110:23.0 111:47.0 113:1310.0 117:382.0 121:245.0 122:132.0 123:293.0 125:18.0 126:397.0 128:203.0 129:82.0 131:69.0 133:2859.0 135:1396.0 137:473.0 138:7.0 139:6.0 140:93.0 143:9.0 146:1.0 147:201.0 148:26.0 151:394.0 152:1.0 153:1.0 154:64.0 155:65.0 156:287.0 157:19.0 160:3.0 165:21.0 167:82.0 170:17.0 179:59.0 180:7.0 181:855.0 182:1.0 183:457.0 185:1.0 189:27.0 191:8.0 193:717.0 195:1164.0 197:171.0 204:137.0 207:346.0 208:4.0 209:216.0 211:7335.0 212:976.0 213:510.0 216:8.0 217:544.0 218:19.0 219:9.0 225:1798.0 226:191.0 227:1256.0 228:75.0 229:3.0 230:48.0 231:19.0 232:50.0 233:8.0 234:29.0 236:6.0 237:396.0 238:79.0 239:160.0 240:11.0 241:338.0 242:16.0 243:976.0 244:86.0 245:8.0 246:274.0 247:9.0 249:2.0 250:6.0 253:319.0 255:162.0 256:36.0 257:1413.0 258:177.0 259:156.0 260:48.0 261:1.0 263:4.0 266:3.0 267:77.0 269:189.0 270:418.0 271:331.0 272:113.0 273:5.0 276:20.0 277:2.0 279:5.0 281:230.0 282:89.0 283:4718.0 284:956.0 285:1182.0 286:228.0 287:92.0 291:90.0 293:26.0 294:1.0 295:82.0 296:16.0 297:58.0 298:387.0 299:10270.0 300:2634.0 301:1595.0 302:143.0 304:4.0 305:1672.0 306:647.0 307:197.0 310:3.0 311:4.0 313:145.0 314:541.0 315:1810.0 316:461.0 317:187.0 318:129.0 319:45.0 320:1.0 321:2.0 322:143.0 324:6.0 325:2.0 327:28.0 328:611.0 329:127.0 330:108.0 331:2.0 335:10.0 336:66.0 337:63.0 339:68.0 340:60.0 341:303.0 342:264.0 343:160.0 344:34.0 345:17.0 346:1.0 347:10.0 349:20.0 350:14.0 351:9.0 352:66.0 354:48.0 355:448.0 356:214.0 357:3714.0 358:1112.0 359:486.0 360:164.0 361:39.0 362:6.0 363:18.0 364:34.0 365:22.0 366:1.0 367:26.0 368:7.0 369:11.0 370:402.0 371:786.0 372:244.0 373:329.0 374:73.0 375:8.0 378:4.0 383:1.0 386:38.0 387:652.0 388:200.0 389:36.0 390:1.0 394:19.0 396:26.0 397:3.0 409:13.0 411:3.0 416:2.0 417:125.0 418:106.0 419:27.0 420:24.0 421:14.0 425:4.0 426:3.0 430:11.0 437:40.0 439:13.0 450:58.0 451:297.0 452:131.0 453:93.0 455:1.0 460:14.0 461:31.0 489:19.0 497:21.0 butyrolactam NIST 12025 85:20.0 86:58.0 88:236.0 89:101.0 99:89.0 100:965.0 101:112.0 102:36.0 107:15.0 108:64.0 110:113.0 112:60.0 113:20.0 114:80.0 115:83.0 116:36.0 134:97.0 140:21.0 142:4184.0 143:458.0 144:89.0 155:31.0 156:217.0 157:779.0 158:23.0 173:153.0 184:27.0 185:7.0 199:33.0 213:132.0 302:10.0 306:2.0 314:3.0 capric acid 2969 C01571 86:58.0 95:73.0 100:128.0 115:203.0 116:59.0 117:1692.0 118:22.0 129:683.0 130:12.0 131:212.0 132:438.0 143:65.0 145:173.0 154:11.0 168:16.0 183:18.0 185:23.0 201:16.0 229:495.0 230:98.0 243:21.0 244:16.0 338:5.0 388:4.0 421:13.0 452:4.0 478:6.0 497:4.0 cerotinic acid 10469 85:1295.0 86:158.0 88:1.0 89:242.0 91:67.0 93:95.0 95:1309.0 96:191.0 97:1943.0 98:1236.0 99:444.0 101:240.0 102:74.0 104:114.0 105:273.0 106:1.0 108:119.0 109:514.0 111:676.0 112:371.0 113:1.0 114:1.0 115:99.0 116:520.0 117:19706.0 118:1850.0 119:625.0 120:16.0 121:455.0 122:38.0 123:291.0 124:92.0 125:288.0 129:8151.0 130:948.0 131:2365.0 132:8532.0 133:1938.0 134:337.0 135:577.0 136:86.0 137:241.0 140:82.0 142:67.0 143:1023.0 144:297.0 145:7017.0 146:912.0 148:5.0 149:2.0 150:8.0 151:1.0 153:31.0 154:24.0 155:57.0 156:72.0 157:76.0 159:576.0 160:16.0 161:258.0 162:139.0 163:183.0 164:68.0 165:159.0 167:34.0 169:14.0 171:274.0 172:35.0 173:50.0 174:93.0 175:96.0 177:40.0 179:270.0 180:55.0 181:18.0 182:69.0 183:110.0 184:38.0 185:671.0 186:59.0 187:484.0 188:181.0 189:144.0 190:183.0 192:217.0 193:1193.0 194:444.0 195:330.0 196:168.0 197:169.0 199:48.0 201:1388.0 202:244.0 203:89.0 204:61.0 205:229.0 206:199.0 207:998.0 208:332.0 209:640.0 210:187.0 211:26.0 212:19.0 213:158.0 215:228.0 216:22.0 217:36.0 218:171.0 219:28.0 221:128.0 222:253.0 224:74.0 225:9.0 226:58.0 227:200.0 228:7.0 229:141.0 230:128.0 231:93.0 232:14.0 233:51.0 234:36.0 235:122.0 236:20.0 237:179.0 239:157.0 241:256.0 242:48.0 243:160.0 246:58.0 247:8.0 249:59.0 250:69.0 251:155.0 252:91.0 253:241.0 254:151.0 255:255.0 256:10.0 257:179.0 258:29.0 260:14.0 261:12.0 263:88.0 265:60.0 266:27.0 267:218.0 268:46.0 269:150.0 270:81.0 271:18.0 272:29.0 273:22.0 274:36.0 275:41.0 276:13.0 277:5.0 279:94.0 280:278.0 281:960.0 282:589.0 283:488.0 284:136.0 285:56.0 286:17.0 290:16.0 291:70.0 292:39.0 293:73.0 294:72.0 295:321.0 296:128.0 297:504.0 298:115.0 299:119.0 300:39.0 303:15.0 304:5.0 305:114.0 307:20.0 308:37.0 309:71.0 310:109.0 311:155.0 312:111.0 313:176.0 314:49.0 315:53.0 316:11.0 317:11.0 319:12.0 320:35.0 321:14.0 323:44.0 324:45.0 325:251.0 326:211.0 327:617.0 328:323.0 329:232.0 330:33.0 331:11.0 334:30.0 336:2.0 337:19.0 338:8.0 339:57.0 340:88.0 341:366.0 342:220.0 343:347.0 344:83.0 345:33.0 346:21.0 347:71.0 348:30.0 352:8.0 354:17.0 355:287.0 356:205.0 358:58.0 359:25.0 360:6.0 363:3.0 364:1.0 365:26.0 367:55.0 368:34.0 369:113.0 370:43.0 372:7.0 373:14.0 374:3.0 375:60.0 377:24.0 378:1.0 383:124.0 384:26.0 385:141.0 386:33.0 387:173.0 388:74.0 389:74.0 392:20.0 394:9.0 396:39.0 397:32.0 398:18.0 399:140.0 400:100.0 401:136.0 402:130.0 403:118.0 404:14.0 405:26.0 408:43.0 409:69.0 410:40.0 411:37.0 412:35.0 413:28.0 414:22.0 415:38.0 416:276.0 417:166.0 418:30.0 420:36.0 424:19.0 425:79.0 426:128.0 427:56.0 428:11.0 429:121.0 430:56.0 432:3.0 433:8.0 434:46.0 435:56.0 436:31.0 440:19.0 442:21.0 443:10.0 444:24.0 445:5.0 447:72.0 449:22.0 450:5.0 451:24.0 452:97.0 453:1044.0 454:717.0 455:209.0 456:63.0 459:28.0 460:67.0 461:91.0 462:74.0 463:75.0 465:19.0 468:310.0 469:256.0 470:147.0 471:32.0 472:14.0 473:12.0 474:53.0 475:185.0 476:155.0 477:135.0 478:85.0 480:1.0 481:15.0 482:15.0 486:31.0 489:299.0 490:128.0 491:114.0 492:9.0 493:24.0 499:6.0 citramalic acid 1081 C00815 85:1091.0 86:111.0 98:257.0 99:18.0 100:60.0 101:12.0 110:204.0 113:1.0 114:49.0 115:1851.0 116:213.0 117:396.0 130:232.0 131:61.0 132:133.0 133:455.0 134:36.0 142:43.0 143:196.0 145:620.0 147:3368.0 148:292.0 149:356.0 157:133.0 163:393.0 172:749.0 173:94.0 184:92.0 185:314.0 189:130.0 190:22.0 203:434.0 204:37.0 205:70.0 214:79.0 215:43.0 217:200.0 221:78.0 222:7.0 230:23.0 231:379.0 232:100.0 233:195.0 247:2042.0 248:406.0 249:90.0 259:394.0 260:74.0 261:33.0 262:3.0 276:5.0 277:34.0 291:5.0 292:25.0 321:160.0 322:80.0 323:53.0 331:1.0 349:65.0 351:6.0 355:9.0 364:17.0 365:15.0 366:26.0 367:25.0 371:20.0 375:7.0 381:4.0 383:49.0 384:23.0 391:8.0 398:26.0 400:1.0 402:14.0 403:12.0 404:4.0 405:5.0 414:2.0 419:19.0 420:15.0 431:31.0 432:4.0 436:2.0 441:21.0 456:24.0 467:13.0 471:5.0 473:4.0 474:9.0 475:31.0 478:5.0 483:1.0 484:7.0 489:11.0 citric acid 311 C00158 85:2393.0 86:978.0 87:2429.0 88:1804.0 89:1356.0 90:269.0 91:265.0 92:123.0 93:1479.0 94:388.0 95:3177.0 96:317.0 97:3468.0 98:1136.0 99:10581.0 100:1312.0 101:3988.0 102:873.0 103:4853.0 104:705.0 105:1579.0 106:439.0 107:609.0 108:188.0 109:207.0 110:271.0 111:6132.0 112:678.0 113:1528.0 114:581.0 115:12445.0 116:5413.0 117:10497.0 118:1457.0 119:2797.0 120:408.0 121:459.0 122:64.0 123:190.0 124:24.0 125:247.0 126:244.0 127:773.0 128:554.0 129:21254.0 130:2515.0 131:16446.0 132:2233.0 133:31594.0 134:4637.0 135:3522.0 136:166.0 137:216.0 138:134.0 139:3105.0 140:548.0 141:5120.0 142:733.0 143:13156.0 144:1573.0 145:1361.0 146:309.0 147:171841.0 148:27915.0 149:29995.0 150:3657.0 151:2212.0 152:198.0 153:145.0 154:120.0 155:598.0 156:426.0 157:3982.0 158:773.0 159:1109.0 160:249.0 161:874.0 162:357.0 163:3425.0 164:482.0 165:298.0 166:49.0 167:154.0 168:32.0 169:2108.0 170:495.0 171:3131.0 172:621.0 173:1360.0 174:263.0 175:1108.0 176:111.0 177:562.0 178:107.0 179:312.0 181:64.0 182:87.0 183:27642.0 184:4144.0 185:7536.0 186:1052.0 187:485.0 188:175.0 189:2513.0 190:1745.0 191:2687.0 192:474.0 193:551.0 194:136.0 195:205.0 196:87.0 197:65.0 198:12.0 199:98.0 200:197.0 201:1766.0 202:383.0 203:492.0 204:1070.0 205:1656.0 206:340.0 207:3727.0 208:950.0 209:510.0 210:1.0 211:30941.0 212:4799.0 213:5275.0 214:596.0 215:4315.0 216:965.0 217:8111.0 218:1299.0 219:1133.0 220:189.0 221:11760.0 222:2965.0 223:1464.0 224:340.0 225:86.0 226:30.0 227:29.0 228:132.0 229:4137.0 230:991.0 231:6476.0 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206:186.0 207:46.0 208:59.0 211:24.0 217:219.0 218:46.0 219:121.0 220:23.0 221:61.0 222:50.0 237:34.0 243:25.0 245:26.0 261:32.0 264:27.0 270:30.0 273:47.0 284:30.0 285:37.0 292:1142.0 293:273.0 294:107.0 305:33.0 307:198.0 308:34.0 310:45.0 312:36.0 313:47.0 315:36.0 316:51.0 317:52.0 322:29.0 323:52.0 324:63.0 325:50.0 329:36.0 332:14.0 344:46.0 345:20.0 359:28.0 363:19.0 364:40.0 373:28.0 404:21.0 418:24.0 428:15.0 439:37.0 443:47.0 447:30.0 448:29.0 456:41.0 460:25.0 463:14.0 466:8.0 472:46.0 477:16.0 478:39.0 480:38.0 482:35.0 glycerol-alpha-phosphate 754 C03189 85:750.0 87:846.0 88:468.0 89:1193.0 90:82.0 91:168.0 92:114.0 93:127.0 94:26.0 95:116.0 97:212.0 98:232.0 99:483.0 101:13348.0 102:1461.0 103:9463.0 104:991.0 105:689.0 106:35.0 107:239.0 108:36.0 109:51.0 111:385.0 113:2220.0 114:284.0 115:2195.0 116:2414.0 117:2066.0 118:407.0 119:755.0 120:59.0 121:349.0 122:90.0 123:101.0 125:30.0 127:73.0 129:6764.0 130:1365.0 131:6671.0 132:512.0 133:8224.0 134:1367.0 135:2622.0 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448:62.0 449:17.0 450:2.0 456:3.0 467:4.0 484:27.0 487:37.0 490:1.0 495:14.0 499:5.0 glycine 750 C00037 85:2882.0 86:87494.0 87:10917.0 88:4018.0 89:822.0 92:65.0 93:42.0 94:27.0 95:426.0 96:50.0 97:67.0 99:1489.0 100:53029.0 101:10140.0 102:5892.0 103:928.0 105:1276.0 110:146.0 113:1787.0 114:44.0 115:2820.0 116:1864.0 117:12472.0 118:47.0 119:3422.0 122:40.0 123:85.0 125:63.0 129:156.0 130:9640.0 131:7466.0 132:862.0 133:31722.0 134:5661.0 135:2633.0 144:2949.0 145:349.0 146:1208.0 147:26782.0 148:8179.0 149:5445.0 158:2433.0 159:1298.0 160:2359.0 161:551.0 162:205.0 163:69.0 171:65.0 172:1683.0 174:152336.0 175:28023.0 176:12302.0 177:361.0 178:255.0 187:150.0 188:2043.0 190:449.0 191:115.0 200:60.0 202:783.0 203:236.0 204:837.0 205:85.0 218:58.0 246:286.0 248:21677.0 249:5746.0 250:2638.0 251:499.0 253:40.0 254:32.0 258:17.0 263:51.0 267:29.0 268:34.0 276:4493.0 277:408.0 278:257.0 288:36.0 292:28.0 299:12.0 304:15.0 305:20.0 318:38.0 322:24.0 326:35.0 334:37.0 341:26.0 344:23.0 345:20.0 346:12.0 356:14.0 381:30.0 417:22.0 433:16.0 440:27.0 454:22.0 458:43.0 459:16.0 461:27.0 glycolic acid 757 C00160 86:321.0 87:877.0 88:2215.0 89:1177.0 90:166.0 92:46.0 95:690.0 98:47.0 99:43.0 100:1.0 101:491.0 102:395.0 103:3236.0 104:445.0 105:759.0 106:5.0 107:431.0 110:197.0 113:123.0 114:1.0 115:778.0 116:235.0 117:2708.0 118:351.0 119:694.0 120:123.0 121:18.0 124:3.0 131:2476.0 132:305.0 133:6921.0 134:1259.0 135:297.0 144:1.0 146:382.0 147:57199.0 148:9255.0 149:5731.0 150:464.0 151:221.0 161:3331.0 162:563.0 163:245.0 164:13.0 174:12.0 175:25.0 176:44.0 177:9136.0 178:1499.0 179:744.0 180:12.0 184:100.0 186:21.0 189:5.0 190:199.0 205:5249.0 206:917.0 207:412.0 223:9.0 228:19.0 251:6.0 274:3.0 276:1.0 283:39.0 294:4.0 301:1.0 315:15.0 316:4.0 323:2.0 327:18.0 341:6.0 363:8.0 368:9.0 374:4.0 377:48.0 384:16.0 387:25.0 411:32.0 422:1.0 432:11.0 435:46.0 443:1.0 444:22.0 445:1.0 452:40.0 458:13.0 471:1.0 472:19.0 479:4.0 481:29.0 488:23.0 492:29.0 guanine 764 C00242 85:485.0 86:288.0 87:42.0 89:317.0 95:86.0 98:175.0 99:1474.0 100:782.0 101:980.0 102:75.0 103:1581.0 104:106.0 105:14.0 110:49.0 111:272.0 112:15.0 113:289.0 114:183.0 115:231.0 116:930.0 117:753.0 118:116.0 119:40.0 122:16.0 124:27.0 125:94.0 126:14.0 127:102.0 128:117.0 129:1922.0 130:538.0 131:1046.0 132:378.0 133:1248.0 135:247.0 137:42.0 138:19.0 139:86.0 140:23.0 141:220.0 142:118.0 143:248.0 144:113.0 147:4446.0 148:756.0 149:176.0 150:97.0 151:97.0 152:90.0 153:92.0 154:46.0 155:352.0 157:444.0 158:525.0 159:73.0 160:58.0 163:35.0 165:70.0 166:233.0 167:87.0 168:135.0 169:322.0 170:81.0 171:822.0 172:106.0 173:198.0 175:11.0 177:30.0 178:8.0 180:330.0 181:146.0 182:37.0 183:59.0 186:24.0 187:16.0 188:10.0 189:171.0 190:207.0 191:269.0 192:54.0 193:89.0 194:20.0 195:13.0 196:7.0 197:139.0 198:137.0 201:15.0 202:23.0 203:165.0 204:369.0 205:188.0 206:107.0 208:55.0 209:51.0 211:438.0 212:62.0 213:6.0 214:24.0 217:1578.0 218:415.0 219:230.0 221:68.0 223:36.0 225:108.0 226:21.0 227:58.0 229:9.0 230:74.0 233:2.0 237:118.0 238:518.0 239:83.0 240:86.0 243:96.0 244:45.0 245:29.0 246:75.0 247:59.0 248:6.0 251:34.0 253:46.0 261:1.0 262:224.0 263:42.0 264:699.0 265:158.0 266:18.0 267:52.0 269:69.0 277:24.0 278:199.0 279:133.0 280:357.0 281:124.0 282:58.0 283:52.0 284:164.0 285:29.0 293:127.0 294:147.0 295:61.0 299:1311.0 300:316.0 301:137.0 305:39.0 307:10.0 309:40.0 314:153.0 315:528.0 316:182.0 317:116.0 320:26.0 322:33.0 323:28.0 326:4.0 336:140.0 338:6.0 339:13.0 347:19.0 350:70.0 351:141.0 352:5273.0 353:1927.0 354:731.0 355:133.0 356:73.0 357:402.0 358:114.0 359:13.0 360:9.0 364:14.0 366:85.0 367:1133.0 368:481.0 369:181.0 370:150.0 371:31.0 387:420.0 388:153.0 389:92.0 390:24.0 404:6.0 419:2.0 423:10.0 448:9.0 450:43.0 468:1.0 470:5.0 472:8.0 473:14.0 482:14.0 493:2.0 heptadecanoic acid 10465 86:84.0 89:126.0 93:146.0 95:297.0 97:364.0 98:171.0 99:152.0 101:71.0 105:120.0 107:47.0 109:65.0 111:142.0 112:68.0 113:69.0 116:319.0 117:6884.0 118:515.0 119:190.0 123:26.0 125:38.0 129:2928.0 130:357.0 131:779.0 132:2003.0 133:510.0 134:126.0 141:18.0 143:248.0 145:1080.0 146:130.0 149:39.0 152:19.0 153:14.0 159:91.0 163:18.0 171:63.0 174:86.0 177:28.0 182:19.0 187:82.0 189:15.0 197:18.0 201:212.0 202:62.0 213:28.0 215:30.0 227:23.0 241:13.0 242:13.0 243:71.0 257:25.0 283:45.0 284:36.0 285:41.0 288:28.0 297:17.0 300:19.0 301:23.0 302:33.0 308:19.0 314:23.0 315:28.0 316:27.0 317:23.0 320:12.0 326:58.0 327:578.0 328:196.0 329:37.0 330:26.0 332:12.0 333:13.0 334:18.0 338:25.0 342:81.0 345:34.0 349:14.0 350:20.0 353:12.0 354:22.0 357:18.0 362:14.0 368:31.0 386:16.0 391:13.0 407:14.0 441:17.0 450:14.0 452:17.0 453:22.0 454:29.0 457:18.0 460:24.0 465:21.0 469:16.0 471:13.0 473:24.0 474:19.0 477:22.0 478:24.0 479:26.0 483:21.0 486:27.0 488:15.0 490:22.0 494:18.0 495:24.0 497:23.0 499:17.0 500:16.0 hexadecylglycerol NIST 72733 C13859 85:8744.0 86:578.0 87:1216.0 88:1214.0 89:4931.0 90:533.0 91:781.0 92:44.0 93:250.0 94:167.0 95:1193.0 96:711.0 97:3878.0 98:905.0 99:2281.0 100:306.0 101:7992.0 102:907.0 103:12467.0 104:903.0 105:1844.0 106:137.0 107:212.0 108:203.0 109:527.0 110:203.0 111:1123.0 112:450.0 113:823.0 115:2952.0 116:5985.0 117:34930.0 118:3298.0 119:2669.0 120:178.0 121:191.0 122:110.0 123:209.0 124:134.0 125:609.0 126:225.0 127:198.0 129:6387.0 130:12702.0 131:12726.0 132:2986.0 133:19640.0 134:2196.0 135:1231.0 136:122.0 137:62.0 138:70.0 139:194.0 140:115.0 141:94.0 142:57.0 143:232.0 144:97.0 145:975.0 146:227.0 147:28651.0 148:4580.0 149:3947.0 150:468.0 151:229.0 152:29.0 153:43.0 154:40.0 155:156.0 156:34.0 157:66.0 158:78.0 159:246.0 160:97.0 161:162.0 163:293.0 165:65.0 166:53.0 168:24.0 169:131.0 172:23.0 173:62.0 174:112.0 175:1798.0 176:379.0 177:1400.0 178:172.0 179:87.0 181:89.0 184:45.0 185:62.0 186:42.0 187:18.0 188:59.0 189:583.0 190:94.0 191:195.0 192:52.0 193:73.0 195:47.0 199:37.0 203:129.0 204:2333.0 205:27199.0 206:5194.0 207:2057.0 208:208.0 209:70.0 210:15.0 212:16.0 216:20.0 218:93.0 219:79.0 220:56.0 221:170.0 222:110.0 223:102.0 227:19.0 234:38.0 239:52.0 240:26.0 241:40.0 243:16.0 245:14.0 251:47.0 252:19.0 253:154.0 254:52.0 260:32.0 262:51.0 263:58.0 271:15.0 272:26.0 280:149.0 281:73.0 282:36.0 287:13.0 290:22.0 296:28.0 297:25.0 299:106.0 307:14.0 312:66.0 313:707.0 314:294.0 315:112.0 326:24.0 329:15.0 330:14.0 333:19.0 342:18.0 344:25.0 352:14.0 354:17.0 355:126.0 356:178.0 357:164.0 358:31.0 359:37.0 362:25.0 364:97.0 370:144.0 371:116.0 372:36.0 374:23.0 375:22.0 376:19.0 388:21.0 390:16.0 395:22.0 402:23.0 426:19.0 444:30.0 445:127.0 446:66.0 447:56.0 homoserine 12647 C00263 85:688.0 86:1894.0 87:3450.0 88:2514.0 89:1013.0 90:614.0 91:751.0 92:60.0 94:91.0 96:517.0 98:1615.0 99:858.0 100:7789.0 101:1999.0 102:2031.0 103:64090.0 104:6097.0 105:2988.0 106:150.0 112:589.0 113:200.0 114:1377.0 115:484.0 116:5725.0 117:2433.0 118:754.0 119:398.0 120:7.0 121:6.0 123:21.0 127:118.0 128:5214.0 129:1337.0 130:19666.0 131:4078.0 132:1386.0 133:2202.0 135:41.0 139:2.0 140:62.0 142:98.0 143:12.0 144:1334.0 145:332.0 146:46533.0 147:13380.0 148:2743.0 149:1399.0 150:71.0 151:56.0 153:7.0 156:624.0 157:241.0 158:5448.0 159:545.0 160:292.0 163:16.0 170:1.0 172:204.0 173:1630.0 174:915.0 175:147.0 177:250.0 181:1.0 184:424.0 189:5.0 191:22.0 192:4.0 200:5.0 202:79.0 203:156.0 206:3.0 208:1.0 213:4.0 217:6.0 218:78.0 219:50.0 220:763.0 221:215.0 222:111.0 223:30.0 226:85.0 230:197.0 231:43.0 232:41.0 234:6.0 238:239.0 246:67.0 248:919.0 249:238.0 250:49.0 259:24.0 260:3.0 261:2.0 262:83.0 263:68.0 272:18.0 276:3.0 277:4.0 278:4.0 286:6.0 291:2.0 292:7.0 300:7.0 306:1.0 307:6.0 309:1.0 316:258.0 326:4.0 419:1.0 425:1.0 428:4.0 440:24.0 475:1.0 482:7.0 484:1.0 hydrocinnamic acid 107 C05629 87:151.0 88:97.0 89:407.0 90:38.0 91:5899.0 92:317.0 95:25.0 97:26.0 99:208.0 101:354.0 102:462.0 103:1538.0 104:16884.0 105:1908.0 106:92.0 107:102.0 108:17.0 109:55.0 111:38.0 112:47.0 114:127.0 115:166.0 116:530.0 121:73.0 122:16.0 124:42.0 125:56.0 126:15.0 129:95.0 131:794.0 132:579.0 134:87.0 135:44.0 136:59.0 138:21.0 140:28.0 141:52.0 145:107.0 146:114.0 150:22.0 151:57.0 155:54.0 156:43.0 158:175.0 159:64.0 161:122.0 162:92.0 164:47.0 165:25.0 166:42.0 168:30.0 169:26.0 171:13.0 177:65.0 178:49.0 180:58.0 181:60.0 184:44.0 185:60.0 186:76.0 187:54.0 190:107.0 191:121.0 194:55.0 195:47.0 196:33.0 197:55.0 199:40.0 200:24.0 201:64.0 202:86.0 203:155.0 204:101.0 205:82.0 206:88.0 207:2335.0 208:326.0 209:129.0 212:19.0 216:34.0 217:54.0 220:41.0 221:27.0 222:826.0 223:117.0 224:60.0 227:25.0 229:38.0 230:41.0 232:22.0 235:57.0 241:44.0 242:35.0 243:74.0 247:9.0 256:25.0 257:26.0 258:87.0 259:48.0 262:22.0 266:27.0 267:42.0 268:12.0 274:46.0 276:29.0 278:28.0 279:52.0 280:27.0 291:103.0 293:31.0 300:53.0 307:27.0 308:23.0 309:30.0 310:18.0 313:16.0 317:25.0 322:39.0 334:28.0 338:23.0 339:17.0 340:74.0 343:29.0 347:27.0 351:68.0 352:30.0 354:51.0 355:25.0 359:31.0 361:32.0 362:32.0 364:53.0 367:32.0 370:20.0 371:25.0 372:20.0 375:33.0 376:38.0 379:27.0 380:32.0 385:38.0 392:40.0 394:28.0 395:47.0 396:24.0 397:47.0 399:55.0 401:45.0 402:28.0 403:43.0 404:52.0 405:43.0 407:39.0 408:21.0 410:12.0 412:27.0 414:45.0 417:29.0 418:47.0 420:60.0 421:32.0 422:52.0 424:43.0 425:8.0 427:37.0 428:44.0 429:43.0 430:33.0 431:54.0 432:53.0 434:26.0 435:26.0 436:47.0 437:43.0 439:33.0 440:66.0 443:42.0 445:71.0 447:37.0 449:56.0 450:25.0 451:24.0 452:27.0 454:31.0 455:35.0 456:42.0 457:32.0 459:20.0 460:35.0 461:36.0 463:42.0 464:39.0 466:31.0 467:10.0 468:49.0 469:32.0 470:60.0 473:72.0 475:33.0 481:43.0 482:38.0 483:38.0 484:29.0 486:30.0 488:28.0 489:63.0 491:18.0 492:56.0 496:16.0 497:38.0 498:31.0 499:35.0 isoheptadecanoic acid NIST 164860 106:2.0 109:94.0 110:4.0 116:147.0 117:3332.0 118:314.0 119:40.0 123:26.0 129:1169.0 130:186.0 132:1191.0 145:553.0 146:26.0 153:14.0 157:54.0 159:6.0 185:96.0 199:5.0 202:14.0 215:4.0 216:2.0 228:16.0 231:24.0 241:9.0 244:76.0 254:4.0 257:12.0 283:12.0 286:2.0 290:3.0 293:18.0 296:8.0 298:5.0 299:4.0 300:5.0 304:3.0 306:17.0 310:4.0 319:20.0 326:11.0 327:92.0 328:163.0 335:10.0 336:2.0 342:22.0 343:12.0 353:35.0 354:13.0 355:6.0 366:14.0 370:8.0 379:3.0 380:4.0 388:8.0 393:2.0 402:9.0 416:3.0 417:1.0 420:1.0 423:4.0 431:11.0 451:17.0 455:4.0 466:11.0 468:3.0 490:1.0 492:1.0 isoleucine 6306 C00407 85:1549.0 86:3001.0 87:645.0 88:285.0 89:271.0 90:580.0 91:64.0 92:52.0 95:58.0 96:323.0 97:189.0 98:829.0 99:977.0 100:9875.0 101:1414.0 102:3456.0 103:1535.0 104:311.0 105:134.0 111:127.0 112:440.0 113:373.0 114:1505.0 115:765.0 116:651.0 118:274.0 119:292.0 121:53.0 123:27.0 126:183.0 128:1693.0 129:920.0 130:964.0 131:1559.0 132:2068.0 133:2024.0 135:106.0 142:989.0 143:511.0 144:398.0 145:30.0 146:574.0 147:8578.0 148:1508.0 149:662.0 156:373.0 157:197.0 158:52381.0 159:6934.0 160:2388.0 161:185.0 163:238.0 164:66.0 170:687.0 172:61.0 173:85.0 176:60.0 177:63.0 203:328.0 216:73.0 218:7253.0 219:1298.0 220:481.0 221:49.0 230:56.0 232:1531.0 233:402.0 234:118.0 236:15.0 241:39.0 246:59.0 260:235.0 261:90.0 262:28.0 280:11.0 304:35.0 313:31.0 333:17.0 341:27.0 382:28.0 396:22.0 398:26.0 405:17.0 421:16.0 458:22.0 468:21.0 isopentadecanoic acid 151014 88:64.0 89:228.0 90:112.0 93:421.0 94:37.0 95:953.0 97:1254.0 98:617.0 103:1227.0 104:260.0 105:933.0 106:108.0 107:336.0 109:322.0 110:82.0 111:698.0 112:162.0 115:294.0 116:1395.0 117:19993.0 118:1820.0 119:895.0 120:86.0 124:16.0 125:222.0 126:32.0 129:10417.0 130:1111.0 131:2939.0 132:4123.0 133:1561.0 134:214.0 135:308.0 137:11.0 139:49.0 143:980.0 145:2590.0 146:288.0 147:2838.0 153:44.0 154:217.0 155:44.0 157:296.0 159:203.0 160:150.0 163:232.0 167:119.0 171:216.0 172:102.0 173:279.0 177:107.0 181:35.0 183:215.0 185:313.0 187:240.0 188:104.0 189:468.0 191:196.0 192:256.0 195:97.0 200:44.0 201:494.0 204:767.0 206:622.0 207:174.0 211:44.0 212:11.0 213:19.0 215:55.0 216:32.0 218:110.0 220:89.0 221:54.0 222:82.0 223:42.0 224:43.0 227:32.0 229:405.0 230:229.0 235:11.0 236:22.0 241:82.0 242:40.0 243:37.0 244:9.0 247:31.0 255:71.0 256:120.0 257:383.0 259:112.0 261:26.0 264:14.0 266:39.0 271:76.0 273:40.0 274:46.0 280:22.0 281:33.0 282:30.0 283:36.0 285:69.0 290:21.0 291:38.0 292:72.0 298:85.0 299:1951.0 300:537.0 301:175.0 304:46.0 305:129.0 306:47.0 313:24.0 314:117.0 315:24.0 321:243.0 322:233.0 330:7.0 331:50.0 333:22.0 343:32.0 347:14.0 348:28.0 354:8.0 355:37.0 357:24.0 372:7.0 375:12.0 405:16.0 409:39.0 417:15.0 419:47.0 422:79.0 423:19.0 425:25.0 427:8.0 429:30.0 439:28.0 443:22.0 449:8.0 453:19.0 455:7.0 457:28.0 463:22.0 465:12.0 467:14.0 479:11.0 480:27.0 497:19.0 499:23.0 lactic acid 612 C01432 85:8684.0 86:6573.0 87:72227.0 88:111565.0 89:22391.0 90:1554.0 91:2622.0 92:778.0 93:502.0 94:4760.0 95:1164.0 96:739.0 97:892.0 98:246.0 99:4891.0 100:2372.0 101:61750.0 102:48891.0 103:46949.0 104:6822.0 105:17397.0 106:1817.0 107:2274.0 108:297.0 109:91.0 111:450.0 113:4576.0 114:1039.0 115:35415.0 116:15880.0 117:1091636.0 118:122979.0 119:56962.0 120:3499.0 121:613.0 126:206.0 127:1515.0 128:232.0 129:21595.0 130:2560.0 131:73022.0 132:12571.0 133:150112.0 134:23790.0 135:12422.0 136:1035.0 137:319.0 141:59.0 143:703.0 144:379.0 145:1599.0 146:1603.0 147:1233845.0 148:206049.0 149:109315.0 150:10259.0 151:1388.0 159:535.0 161:458.0 162:131.0 163:508.0 164:179.0 167:62.0 170:79.0 171:131.0 172:124.0 173:211.0 175:8086.0 176:1623.0 177:440.0 180:153.0 181:108.0 182:125.0 183:84.0 184:1130.0 185:407.0 186:223.0 187:68.0 188:179.0 189:308.0 190:122494.0 191:195244.0 192:43519.0 193:16179.0 194:1913.0 195:299.0 196:58.0 203:6144.0 204:1185.0 205:467.0 206:152.0 207:160.0 208:134.0 209:142.0 211:171.0 212:129.0 214:35.0 217:659.0 218:304.0 219:43925.0 220:8054.0 221:3693.0 222:384.0 223:113.0 227:50.0 231:26.0 233:188.0 239:54.0 240:82.0 241:90.0 243:54.0 245:37.0 246:66.0 247:151.0 248:86.0 251:57.0 252:72.0 255:78.0 258:43.0 259:64.0 260:10.0 261:69.0 263:74.0 265:105.0 266:36.0 267:120.0 268:79.0 269:53.0 270:54.0 272:51.0 274:55.0 276:12.0 278:89.0 280:107.0 281:146.0 282:99.0 283:61.0 284:76.0 285:69.0 287:47.0 290:58.0 291:70.0 292:65.0 293:81.0 295:71.0 299:107.0 300:77.0 305:70.0 307:98.0 309:67.0 312:50.0 313:86.0 314:73.0 315:86.0 317:80.0 318:45.0 319:86.0 321:31.0 322:58.0 323:91.0 324:88.0 325:90.0 326:67.0 327:87.0 329:88.0 334:40.0 335:60.0 337:75.0 338:77.0 342:93.0 343:72.0 345:69.0 346:101.0 347:63.0 348:101.0 349:62.0 350:96.0 352:95.0 353:57.0 356:62.0 357:42.0 362:89.0 363:60.0 364:36.0 365:78.0 366:76.0 367:64.0 368:45.0 371:46.0 372:84.0 373:71.0 375:56.0 376:94.0 380:41.0 382:65.0 383:40.0 384:63.0 385:74.0 387:90.0 388:11.0 389:71.0 390:27.0 392:37.0 393:38.0 394:9.0 395:62.0 396:80.0 398:44.0 400:22.0 402:42.0 403:66.0 405:84.0 407:69.0 408:46.0 409:72.0 411:61.0 412:42.0 413:8.0 414:27.0 416:57.0 417:72.0 418:61.0 419:57.0 420:71.0 421:83.0 425:77.0 426:36.0 427:72.0 428:67.0 431:69.0 433:99.0 434:90.0 435:22.0 436:72.0 439:58.0 440:47.0 442:55.0 444:77.0 447:79.0 449:57.0 451:58.0 452:82.0 453:65.0 454:26.0 456:80.0 457:46.0 458:58.0 459:89.0 460:46.0 463:78.0 466:51.0 467:57.0 469:65.0 470:40.0 472:49.0 473:25.0 474:70.0 476:64.0 477:13.0 478:94.0 480:69.0 481:62.0 482:64.0 483:42.0 485:69.0 486:83.0 490:47.0 491:78.0 493:76.0 494:26.0 495:85.0 496:86.0 500:27.0 lauric acid 3893 C02679 85:168.0 86:141.0 87:101.0 89:291.0 93:60.0 95:377.0 96:145.0 97:251.0 98:244.0 101:191.0 104:48.0 105:176.0 109:155.0 111:88.0 115:37.0 116:428.0 117:7512.0 118:665.0 119:226.0 120:42.0 122:42.0 129:2879.0 130:369.0 131:1222.0 132:1823.0 133:146.0 134:55.0 139:64.0 143:180.0 145:762.0 146:42.0 147:217.0 153:16.0 154:30.0 157:84.0 160:63.0 169:49.0 171:95.0 176:32.0 179:30.0 185:98.0 186:22.0 187:100.0 201:77.0 202:43.0 215:71.0 232:37.0 233:29.0 245:67.0 249:19.0 253:12.0 256:32.0 257:1156.0 258:137.0 269:48.0 272:35.0 273:24.0 286:16.0 350:23.0 389:23.0 393:27.0 412:26.0 417:29.0 426:21.0 436:21.0 442:29.0 444:44.0 451:21.0 457:30.0 459:32.0 461:33.0 464:14.0 473:19.0 490:25.0 495:40.0 496:35.0 leucine 7045798 C00123 85:2866.0 86:48433.0 87:4176.0 89:655.0 91:1047.0 92:155.0 95:67.0 96:510.0 97:153.0 98:109.0 99:175.0 101:162.0 102:486.0 103:1914.0 104:760.0 105:393.0 106:217.0 114:153.0 116:224.0 118:384.0 121:58.0 126:283.0 128:481.0 129:854.0 130:913.0 131:625.0 132:367.0 142:316.0 144:105.0 146:2081.0 151:48.0 152:30.0 153:64.0 158:64.0 159:53.0 160:86.0 161:68.0 165:900.0 166:125.0 170:1061.0 171:585.0 172:109.0 174:16.0 180:365.0 186:15.0 188:1028.0 189:81.0 212:23.0 213:26.0 222:49.0 228:14.0 251:57.0 252:23.0 254:25.0 255:17.0 258:16.0 268:38.0 278:25.0 289:27.0 295:24.0 298:13.0 310:8.0 313:36.0 317:22.0 320:36.0 321:22.0 330:26.0 340:18.0 356:14.0 366:24.0 369:102.0 379:17.0 389:26.0 391:21.0 392:13.0 393:14.0 394:14.0 397:20.0 407:16.0 409:14.0 411:27.0 412:20.0 430:25.0 436:18.0 438:16.0 439:21.0 441:14.0 443:13.0 446:13.0 455:30.0 460:36.0 473:25.0 475:25.0 478:16.0 492:28.0 498:32.0 lignoceric acid 11197 C08320 85:2380.0 86:760.0 89:854.0 91:551.0 92:193.0 93:904.0 94:146.0 95:3048.0 96:974.0 97:3155.0 98:2298.0 99:1510.0 102:139.0 105:433.0 107:88.0 109:1019.0 111:1448.0 112:385.0 113:495.0 116:1737.0 117:37070.0 118:3596.0 119:1601.0 120:87.0 121:738.0 123:159.0 125:482.0 129:17441.0 130:2113.0 131:3037.0 132:17484.0 133:6436.0 134:1239.0 135:1008.0 143:1648.0 145:11762.0 146:1599.0 153:158.0 154:47.0 155:259.0 159:1011.0 162:64.0 167:131.0 168:105.0 171:704.0 172:104.0 173:613.0 175:60.0 178:46.0 182:62.0 185:1219.0 186:188.0 187:689.0 188:219.0 196:24.0 199:47.0 201:2508.0 202:356.0 203:227.0 210:65.0 213:56.0 216:17.0 224:50.0 225:41.0 227:129.0 228:72.0 230:21.0 231:86.0 241:189.0 242:52.0 253:61.0 255:12.0 256:26.0 257:410.0 269:163.0 274:29.0 275:37.0 284:51.0 287:27.0 293:34.0 299:41.0 301:19.0 308:18.0 311:18.0 341:151.0 344:12.0 350:46.0 351:31.0 381:41.0 383:57.0 396:54.0 397:46.0 402:47.0 424:150.0 425:1636.0 426:841.0 427:222.0 439:56.0 440:411.0 441:90.0 lysine 5962 C00047 85:2755.0 86:29130.0 87:3786.0 88:12077.0 89:1291.0 90:709.0 92:136.0 93:103.0 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141:221.0 142:588.0 143:1887.0 144:357.0 146:152.0 147:49213.0 148:7660.0 149:5097.0 150:404.0 151:125.0 154:287.0 156:370.0 157:16485.0 158:2488.0 159:1263.0 160:179.0 161:548.0 162:65.0 163:1714.0 164:213.0 165:18.0 168:79.0 169:745.0 170:110.0 172:4718.0 173:2803.0 174:729.0 175:1005.0 176:65.0 177:888.0 178:227.0 179:89.0 181:46.0 182:26.0 184:4.0 186:47.0 187:62.0 188:563.0 189:5420.0 190:1879.0 191:2919.0 192:623.0 193:148.0 194:6.0 198:9.0 200:239.0 201:1244.0 202:782.0 203:893.0 204:4708.0 205:30375.0 206:6071.0 207:3146.0 208:330.0 209:52.0 210:98.0 212:30.0 214:441.0 215:207.0 216:640.0 217:17793.0 218:3709.0 219:1782.0 220:251.0 221:1065.0 222:257.0 223:157.0 224:7.0 228:23.0 229:4567.0 230:1680.0 231:1220.0 232:430.0 233:68.0 234:113.0 235:656.0 236:147.0 237:41.0 238:10.0 240:143.0 241:76.0 242:255.0 243:281.0 244:337.0 245:241.0 246:244.0 247:585.0 248:53.0 249:3.0 252:30.0 254:23.0 256:243.0 257:86.0 258:37.0 259:277.0 260:290.0 261:124.0 262:1263.0 263:852.0 264:230.0 265:196.0 268:524.0 269:33.0 270:76.0 272:17.0 273:49.0 274:85.0 275:144.0 276:11.0 277:721.0 278:238.0 279:75.0 283:27.0 284:17.0 287:12.0 288:322.0 289:64.0 291:947.0 292:273.0 293:35.0 294:15.0 300:28.0 302:483.0 303:144.0 304:89.0 305:879.0 306:331.0 307:946.0 308:293.0 309:42.0 311:28.0 312:10.0 314:49.0 315:2.0 316:42.0 318:281.0 319:26076.0 320:7869.0 321:3845.0 322:694.0 323:135.0 330:16.0 331:70.0 332:259.0 333:136.0 334:342.0 335:197.0 336:81.0 342:80.0 343:31.0 344:117.0 347:24.0 348:15.0 364:42.0 373:17.0 376:29.0 381:7.0 386:18.0 391:22.0 402:144.0 406:2.0 419:16.0 463:22.0 N-acetyl-D-mannosamine 439281 C00645 85:246.0 86:220.0 87:8180.0 88:498.0 89:1937.0 90:162.0 91:289.0 93:200.0 94:90.0 95:415.0 96:320.0 97:321.0 98:131.0 99:563.0 100:630.0 101:801.0 102:143.0 103:4615.0 104:444.0 105:325.0 106:136.0 107:94.0 108:63.0 109:98.0 110:233.0 111:190.0 112:249.0 113:505.0 114:321.0 115:370.0 116:1141.0 117:4200.0 118:501.0 119:371.0 120:155.0 121:113.0 123:119.0 125:73.0 126:198.0 127:374.0 128:398.0 129:5885.0 130:1049.0 131:1247.0 132:560.0 133:1947.0 134:530.0 135:248.0 137:193.0 138:109.0 139:55.0 140:109.0 141:394.0 142:287.0 143:880.0 144:380.0 145:136.0 146:50.0 147:9823.0 148:1539.0 149:1071.0 150:154.0 151:102.0 152:88.0 153:365.0 154:323.0 155:246.0 156:192.0 157:1609.0 158:868.0 159:273.0 160:193.0 161:104.0 162:114.0 163:137.0 164:47.0 165:67.0 167:122.0 168:123.0 169:275.0 170:257.0 171:799.0 172:270.0 173:2298.0 174:432.0 175:261.0 176:75.0 177:88.0 178:30.0 179:112.0 181:97.0 182:107.0 183:171.0 184:71.0 185:176.0 186:348.0 187:89.0 188:72.0 189:915.0 190:257.0 191:238.0 192:77.0 194:47.0 195:151.0 196:120.0 197:94.0 198:76.0 199:82.0 200:436.0 201:228.0 202:2538.0 203:569.0 204:773.0 205:4147.0 206:834.0 207:351.0 208:69.0 209:65.0 210:118.0 211:82.0 212:142.0 213:628.0 214:157.0 215:130.0 216:70.0 217:1452.0 218:433.0 219:126.0 220:70.0 221:28.0 223:54.0 224:63.0 225:110.0 226:45.0 227:262.0 228:85.0 229:390.0 230:175.0 231:653.0 232:182.0 233:75.0 234:53.0 235:41.0 236:19.0 237:78.0 238:150.0 239:66.0 240:48.0 242:84.0 243:607.0 244:178.0 245:78.0 246:157.0 247:83.0 248:36.0 249:28.0 250:43.0 251:50.0 253:38.0 255:301.0 256:86.0 257:46.0 258:72.0 259:42.0 260:70.0 261:79.0 262:37.0 264:26.0 265:27.0 268:27.0 269:164.0 270:84.0 271:58.0 272:40.0 273:36.0 274:499.0 275:155.0 276:103.0 277:148.0 278:69.0 283:58.0 285:218.0 286:80.0 287:48.0 288:22.0 290:54.0 291:113.0 292:55.0 295:19.0 296:23.0 297:22.0 298:33.0 299:50.0 300:85.0 301:71.0 302:37.0 303:50.0 304:46.0 305:86.0 306:39.0 307:27.0 308:21.0 311:26.0 312:59.0 314:41.0 315:55.0 316:49.0 317:44.0 318:91.0 319:1725.0 320:639.0 321:312.0 322:83.0 324:24.0 325:18.0 326:32.0 327:76.0 328:43.0 329:38.0 331:38.0 333:198.0 334:88.0 335:55.0 337:24.0 338:25.0 339:20.0 340:21.0 342:39.0 343:47.0 344:30.0 345:46.0 346:25.0 347:52.0 348:23.0 349:35.0 350:33.0 351:30.0 354:20.0 359:15.0 361:12.0 362:18.0 364:67.0 365:251.0 366:127.0 367:43.0 368:40.0 369:15.0 370:20.0 371:32.0 373:19.0 374:41.0 375:30.0 377:41.0 378:12.0 382:32.0 387:14.0 389:26.0 392:34.0 395:26.0 396:15.0 397:23.0 398:31.0 400:25.0 401:15.0 403:18.0 407:30.0 411:29.0 414:19.0 417:56.0 418:46.0 419:30.0 420:19.0 429:15.0 435:29.0 437:22.0 439:23.0 443:35.0 445:26.0 446:23.0 450:20.0 452:12.0 454:41.0 456:20.0 458:22.0 460:12.0 462:20.0 465:32.0 467:29.0 469:20.0 470:29.0 474:26.0 482:21.0 483:13.0 486:29.0 488:18.0 493:30.0 495:15.0 498:23.0 N-acetylgalactosamine 440552 C05021 85:10584.0 86:6609.0 87:242272.0 88:32118.0 89:69804.0 90:6977.0 91:4340.0 92:741.0 93:1595.0 94:1941.0 95:3412.0 96:7530.0 97:13926.0 98:6577.0 99:25133.0 100:20256.0 101:27783.0 102:8621.0 103:142605.0 104:14002.0 105:15650.0 106:3212.0 107:2639.0 108:1360.0 109:4117.0 110:7176.0 111:8218.0 112:10094.0 113:20333.0 114:11071.0 115:14503.0 116:43302.0 117:137420.0 118:17308.0 119:13592.0 120:2285.0 121:1209.0 122:1802.0 123:5382.0 124:1958.0 125:2586.0 126:5166.0 127:9488.0 128:10374.0 129:227524.0 130:50682.0 131:45117.0 132:22251.0 133:74790.0 134:10580.0 135:8563.0 136:1300.0 137:8349.0 138:3421.0 139:2352.0 140:3195.0 141:21054.0 142:10430.0 143:27129.0 144:14735.0 145:6242.0 146:1527.0 147:323599.0 148:52553.0 149:34593.0 150:4434.0 151:2973.0 152:2204.0 153:15975.0 154:15466.0 155:9635.0 156:6850.0 157:62499.0 158:28709.0 159:9798.0 160:3904.0 161:4098.0 162:1679.0 163:6153.0 164:1338.0 165:2003.0 166:1303.0 167:3334.0 168:4739.0 169:10409.0 170:11311.0 171:34474.0 172:11175.0 173:80470.0 174:13747.0 175:8286.0 176:1573.0 177:2402.0 178:1133.0 179:5137.0 180:2202.0 181:3744.0 182:2894.0 183:5762.0 184:3409.0 185:6041.0 186:11845.0 187:3537.0 188:1379.0 189:29216.0 190:8837.0 191:8835.0 192:1940.0 193:1393.0 194:789.0 195:5147.0 196:3370.0 197:3085.0 198:2862.0 199:2164.0 200:12430.0 201:10887.0 202:127751.0 203:31580.0 204:31960.0 205:132710.0 206:26755.0 207:14975.0 208:2452.0 209:1907.0 210:5702.0 211:3069.0 212:5317.0 213:25217.0 214:6989.0 215:5248.0 216:2101.0 217:50774.0 218:14641.0 219:5911.0 220:1394.0 221:5348.0 222:1582.0 223:1946.0 224:1199.0 225:2678.0 226:1175.0 227:6027.0 228:2348.0 229:17589.0 230:5586.0 231:25182.0 232:7140.0 234:422.0 235:142.0 236:256.0 237:4136.0 238:5829.0 239:2544.0 240:1437.0 241:1065.0 242:2031.0 243:37493.0 244:10766.0 245:4247.0 246:5100.0 247:2302.0 248:824.0 249:292.0 250:155.0 251:165.0 253:671.0 254:593.0 255:7263.0 256:2355.0 257:1164.0 258:770.0 260:1206.0 261:169.0 262:389.0 263:260.0 264:147.0 265:355.0 266:107.0 268:1414.0 269:6603.0 270:2984.0 271:1589.0 272:901.0 273:1044.0 274:35951.0 275:9872.0 276:4227.0 277:3654.0 278:1360.0 279:523.0 280:297.0 283:527.0 284:1182.0 285:4805.0 286:2007.0 287:1110.0 288:678.0 289:341.0 290:246.0 291:4317.0 292:1422.0 293:743.0 295:116.0 296:488.0 297:746.0 298:441.0 299:1219.0 300:2468.0 301:2966.0 302:1555.0 303:3675.0 304:1400.0 305:4870.0 306:1708.0 307:2228.0 308:618.0 309:401.0 310:210.0 311:430.0 312:1648.0 313:1041.0 314:469.0 315:575.0 316:315.0 317:533.0 318:1353.0 319:62582.0 320:19360.0 321:9320.0 322:1923.0 323:700.0 324:202.0 325:120.0 326:473.0 327:3404.0 328:1419.0 329:797.0 330:286.0 331:112.0 332:542.0 333:24864.0 334:9379.0 335:3431.0 336:808.0 337:205.0 338:24.0 340:25.0 342:348.0 343:1265.0 344:648.0 345:3739.0 346:1196.0 347:536.0 348:261.0 349:122.0 350:71.0 351:32.0 352:13.0 358:454.0 359:1208.0 360:293.0 361:186.0 362:128.0 363:21.0 364:73.0 365:531.0 366:238.0 367:104.0 368:91.0 369:55.0 370:40.0 371:57.0 372:87.0 373:123.0 374:772.0 375:266.0 376:154.0 377:50.0 381:1.0 382:66.0 385:91.0 386:49.0 387:69.0 388:80.0 389:127.0 390:100.0 391:437.0 392:132.0 393:115.0 394:79.0 395:54.0 396:53.0 397:17.0 399:16.0 400:48.0 401:312.0 402:295.0 403:216.0 404:91.0 405:69.0 406:63.0 407:118.0 408:98.0 409:67.0 410:52.0 411:35.0 412:58.0 413:32.0 414:26.0 415:39.0 416:145.0 417:956.0 418:554.0 419:292.0 420:116.0 421:35.0 422:43.0 423:46.0 424:30.0 425:25.0 426:31.0 427:31.0 428:11.0 432:99.0 433:1023.0 434:513.0 435:370.0 436:187.0 437:76.0 438:63.0 439:39.0 440:55.0 441:35.0 442:19.0 443:8.0 444:23.0 445:63.0 446:18.0 447:33.0 448:92.0 449:94.0 450:60.0 451:46.0 452:54.0 453:33.0 454:13.0 455:18.0 456:5.0 457:26.0 458:36.0 459:49.0 461:33.0 462:34.0 463:17.0 464:62.0 465:33.0 466:36.0 467:48.0 468:56.0 469:41.0 470:46.0 471:37.0 472:34.0 473:33.0 474:30.0 475:46.0 476:24.0 477:59.0 478:18.0 479:56.0 480:84.0 481:87.0 482:53.0 483:53.0 484:25.0 485:40.0 486:30.0 487:34.0 488:24.0 489:60.0 490:72.0 491:91.0 492:184.0 493:103.0 494:65.0 497:3.0 498:22.0 499:32.0 500:32.0 N-acetylornithine 439232 C00437 85:29.0 86:114.0 97:39.0 100:114.0 116:34.0 142:63.0 174:720.0 175:119.0 176:31.0 nicotinamide 936 C00153 86:209.0 89:162.0 90:198.0 92:127.0 93:263.0 94:195.0 100:836.0 102:136.0 103:220.0 104:2595.0 105:4174.0 106:810.0 108:61.0 119:174.0 120:170.0 122:157.0 123:39.0 135:126.0 136:6136.0 137:808.0 138:240.0 139:45.0 148:164.0 150:54.0 151:55.0 161:87.0 163:218.0 164:32.0 165:80.0 166:33.0 175:86.0 178:33.0 179:15388.0 180:2109.0 181:675.0 182:48.0 193:1190.0 194:529.0 195:117.0 nicotinic acid 938 C00253 85:402.0 86:47.0 87:81.0 90:191.0 91:76.0 94:43.0 99:36.0 100:31.0 103:50.0 105:288.0 106:4046.0 107:327.0 109:67.0 110:145.0 118:33.0 122:66.0 123:45.0 126:72.0 129:143.0 134:280.0 135:48.0 136:4959.0 137:603.0 138:162.0 139:22.0 153:17.0 156:104.0 158:16.0 160:19.0 165:17.0 166:29.0 167:25.0 171:18.0 175:13.0 179:34.0 180:4823.0 181:551.0 182:132.0 184:156.0 195:164.0 196:32.0 198:40.0 200:20.0 201:26.0 202:22.0 205:27.0 220:19.0 228:101.0 229:39.0 230:25.0 232:32.0 243:16.0 244:25.0 256:34.0 291:21.0 305:12.0 317:27.0 337:13.0 339:18.0 344:18.0 346:25.0 347:25.0 352:16.0 356:23.0 357:17.0 364:16.0 367:20.0 372:15.0 377:19.0 379:17.0 380:19.0 384:13.0 387:14.0 394:27.0 402:17.0 410:12.0 418:28.0 422:24.0 425:32.0 428:14.0 430:25.0 435:14.0 440:35.0 443:19.0 451:20.0 456:16.0 465:18.0 472:29.0 473:19.0 494:13.0 497:13.0 octadecanol 8221 85:3812.0 86:224.0 87:853.0 88:401.0 89:7207.0 90:593.0 91:2611.0 92:281.0 93:206.0 94:57.0 95:784.0 96:291.0 97:9121.0 98:859.0 99:2097.0 100:378.0 101:3627.0 102:510.0 103:8469.0 104:862.0 105:36.0 109:308.0 110:74.0 111:3878.0 112:352.0 113:980.0 115:1693.0 116:209.0 121:32.0 123:60.0 124:45.0 125:1173.0 126:164.0 127:120.0 129:1075.0 137:28.0 139:257.0 140:47.0 141:118.0 143:377.0 144:41.0 145:73.0 148:139.0 153:32.0 155:55.0 158:81.0 168:52.0 169:50.0 171:155.0 174:43.0 175:7.0 181:33.0 184:46.0 185:124.0 186:47.0 187:59.0 188:43.0 189:52.0 190:19.0 191:106.0 196:44.0 197:66.0 199:83.0 205:74.0 208:18.0 210:8.0 212:73.0 213:168.0 214:16.0 215:68.0 217:35.0 222:51.0 223:13.0 224:24.0 225:23.0 227:97.0 230:58.0 234:33.0 235:42.0 241:78.0 244:36.0 245:33.0 251:35.0 252:9.0 255:10.0 262:52.0 288:38.0 290:24.0 291:19.0 295:11.0 304:27.0 306:33.0 312:11.0 313:41.0 315:10.0 319:37.0 326:310.0 327:6103.0 328:1866.0 329:455.0 330:116.0 332:10.0 333:16.0 366:21.0 369:16.0 377:25.0 384:8.0 387:31.0 399:29.0 409:9.0 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452:13.0 469:19.0 479:21.0 481:25.0 499:12.0 phenylethylamine 1001 C05332 86:5896.0 87:600.0 88:548.0 90:188.0 91:2636.0 92:206.0 93:1.0 97:1.0 98:48.0 99:129.0 100:2765.0 101:192.0 102:109.0 103:2633.0 104:279.0 107:378.0 108:74.0 110:55.0 113:65.0 114:106.0 116:481.0 121:196.0 122:31.0 124:2.0 127:165.0 128:135.0 129:158.0 130:745.0 134:29.0 135:9.0 139:10.0 143:120.0 144:297.0 146:47.0 155:163.0 158:53.0 160:164.0 161:9.0 162:213.0 172:80.0 174:6708.0 175:987.0 176:1114.0 177:52.0 179:71.0 184:188.0 185:4.0 186:303.0 188:70.0 189:45.0 204:34.0 205:3.0 215:19.0 216:3.0 219:438.0 220:31.0 243:18.0 250:327.0 251:134.0 271:73.0 272:56.0 288:1.0 289:22.0 299:23.0 300:6.0 404:2.0 467:17.0 phosphate 1004 C00009 85:21470.0 86:739.0 87:25996.0 88:12812.0 89:30708.0 90:8818.0 91:18646.0 92:3578.0 93:4459.0 94:1276.0 95:2003.0 96:5008.0 97:1907.0 98:4346.0 99:7599.0 101:663.0 102:1041.0 103:94171.0 104:21169.0 105:59291.0 106:9882.0 107:27201.0 108:3143.0 109:8424.0 112:1438.0 113:1951.0 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99:505.0 100:235.0 101:256.0 102:52.0 103:1316.0 104:188.0 105:852.0 106:273.0 107:249.0 108:154.0 109:372.0 111:44.0 112:32.0 113:98.0 114:132.0 115:2290.0 116:478.0 117:879.0 118:282.0 119:1600.0 120:274.0 121:1440.0 122:140.0 123:412.0 124:34.0 126:75.0 128:64.0 129:1559.0 130:357.0 131:2281.0 132:277.0 133:13459.0 134:1940.0 135:6709.0 136:843.0 137:2395.0 138:223.0 139:203.0 140:2.0 141:176.0 142:323.0 143:381.0 144:136.0 145:245.0 147:28163.0 148:4670.0 149:2780.0 150:284.0 151:1366.0 152:154.0 153:321.0 154:36.0 155:55.0 156:6.0 157:124.0 158:21.0 159:158.0 160:21.0 161:460.0 162:52.0 163:161.0 164:1.0 165:595.0 166:105.0 167:634.0 168:105.0 169:112.0 170:4.0 171:301.0 172:58.0 173:93.0 176:11.0 177:328.0 178:42.0 179:583.0 180:104.0 181:2743.0 182:393.0 183:1047.0 184:10.0 185:106.0 186:2.0 188:84.0 189:3018.0 190:495.0 191:1767.0 192:343.0 193:1272.0 194:169.0 195:2688.0 196:437.0 197:750.0 198:73.0 199:321.0 200:87.0 201:173.0 202:12.0 203:97.0 204:25.0 205:117.0 206:20.0 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459:1.0 461:2.0 464:6.0 465:3.0 467:3.0 469:5.0 472:8.0 473:9.0 476:4.0 487:4.0 493:3.0 494:1.0 495:1.0 496:2.0 499:1.0 serine 5951 C00065 85:536.0 86:1604.0 87:945.0 88:1874.0 89:1384.0 90:199.0 91:148.0 95:84.0 97:103.0 98:189.0 99:283.0 100:23226.0 101:3557.0 102:1780.0 103:3612.0 104:267.0 105:217.0 109:46.0 110:192.0 112:43.0 113:186.0 114:2146.0 115:2068.0 116:7090.0 117:3142.0 118:630.0 119:872.0 120:104.0 122:24.0 125:17.0 128:249.0 129:255.0 130:1752.0 131:2506.0 132:2800.0 133:5975.0 134:1177.0 135:499.0 141:90.0 142:206.0 143:121.0 144:668.0 145:32.0 146:414.0 147:14531.0 148:2504.0 149:1227.0 150:126.0 157:40.0 158:390.0 159:310.0 160:296.0 161:122.0 162:43.0 163:590.0 164:121.0 165:70.0 166:84.0 169:7.0 172:402.0 173:143.0 174:860.0 175:147.0 184:25.0 185:40.0 187:24.0 188:5324.0 189:1923.0 190:881.0 191:276.0 195:12.0 197:63.0 202:45.0 203:554.0 204:28685.0 205:5213.0 206:2037.0 207:190.0 208:13.0 216:814.0 217:197.0 218:15869.0 219:2802.0 220:1080.0 221:283.0 222:88.0 231:55.0 242:14.0 246:39.0 263:14.0 265:31.0 267:39.0 278:1032.0 279:303.0 280:81.0 306:362.0 307:69.0 308:81.0 310:24.0 315:34.0 329:13.0 359:32.0 360:29.0 441:16.0 450:22.0 451:17.0 489:25.0 490:9.0 492:26.0 494:28.0 498:18.0 500:20.0 sorbitol 5780 C00794 85:588.0 86:704.0 88:1768.0 89:8743.0 90:652.0 91:1094.0 92:168.0 93:127.0 94:89.0 97:2807.0 98:1048.0 99:1610.0 100:506.0 101:5089.0 102:848.0 103:48732.0 104:4923.0 105:2703.0 106:215.0 109:509.0 110:185.0 111:1108.0 112:146.0 113:1262.0 114:181.0 115:2342.0 116:957.0 117:28648.0 118:2694.0 119:2266.0 120:260.0 121:427.0 123:238.0 124:184.0 125:365.0 126:341.0 127:1107.0 129:20376.0 130:3176.0 131:6565.0 132:1009.0 133:14598.0 134:2015.0 135:966.0 136:167.0 137:208.0 138:235.0 139:205.0 140:167.0 141:605.0 142:358.0 143:4717.0 144:494.0 145:966.0 146:281.0 147:69563.0 148:12235.0 149:8372.0 150:559.0 151:534.0 152:185.0 153:407.0 155:923.0 156:304.0 157:13835.0 158:1728.0 159:920.0 161:501.0 162:120.0 163:999.0 164:235.0 165:86.0 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96:233.0 97:296.0 98:98.0 99:1333.0 100:643.0 101:445.0 102:191.0 104:48.0 105:80.0 106:26.0 107:19.0 109:60.0 111:97.0 112:52.0 113:423.0 114:59.0 115:243.0 116:207.0 117:146.0 118:23.0 119:100.0 120:30.0 121:64.0 122:64.0 123:64.0 124:80.0 125:118.0 126:268.0 127:216.0 128:77.0 129:1025.0 130:211.0 131:419.0 133:973.0 134:83.0 135:233.0 137:91.0 139:42.0 140:208.0 141:201.0 142:196.0 143:300.0 144:57.0 145:58.0 147:2194.0 148:550.0 149:354.0 150:70.0 151:113.0 152:24.0 153:225.0 154:129.0 155:89.0 156:57.0 157:88.0 158:64.0 159:37.0 161:42.0 162:31.0 166:40.0 167:318.0 168:442.0 169:4974.0 170:570.0 171:561.0 172:69.0 173:35.0 175:29.0 177:42.0 178:32.0 179:20.0 180:30.0 181:151.0 182:39.0 183:211.0 184:141.0 185:561.0 186:105.0 191:105.0 193:67.0 195:125.0 196:238.0 197:102.0 205:41.0 207:193.0 208:29.0 209:90.0 210:38.0 211:932.0 212:109.0 213:89.0 215:280.0 216:41.0 217:171.0 220:18.0 221:49.0 222:40.0 223:32.0 224:24.0 225:198.0 226:51.0 227:206.0 228:19.0 229:32.0 230:319.0 231:78.0 232:31.0 233:21.0 234:19.0 235:42.0 236:19.0 237:42.0 238:17.0 239:69.0 241:439.0 242:110.0 243:534.0 244:118.0 245:43.0 251:22.0 253:31.0 255:170.0 256:223.0 257:496.0 258:509.0 259:164.0 267:51.0 268:15.0 269:34.0 281:47.0 284:46.0 285:141.0 287:17.0 297:29.0 299:1155.0 300:282.0 301:172.0 302:34.0 305:17.0 311:57.0 314:95.0 315:1284.0 316:290.0 317:152.0 323:20.0 324:38.0 327:25.0 337:30.0 343:31.0 351:40.0 352:774.0 353:227.0 354:93.0 358:24.0 359:20.0 366:18.0 369:36.0 370:28.0 372:25.0 373:28.0 375:29.0 386:25.0 387:121.0 388:48.0 389:46.0 395:21.0 403:15.0 412:25.0 418:15.0 419:29.0 424:45.0 439:16.0 450:16.0 477:23.0 478:18.0 479:22.0 485:44.0 487:21.0 488:23.0 valine 6287 C00183 85:2124.0 86:7630.0 87:1944.0 88:1239.0 89:198.0 90:140.0 92:81.0 94:103.0 95:66.0 96:941.0 97:782.0 98:2720.0 99:1558.0 100:41058.0 101:6555.0 102:3952.0 103:6374.0 104:899.0 105:633.0 110:1390.0 111:263.0 112:2218.0 113:1055.0 114:6510.0 115:2943.0 116:1153.0 117:4102.0 118:1273.0 119:1387.0 120:34.0 121:95.0 122:89.0 123:66.0 124:112.0 125:82.0 126:230.0 128:5308.0 129:3668.0 130:4722.0 131:5210.0 132:8091.0 133:9781.0 134:1607.0 135:73.0 139:40.0 140:117.0 141:133.0 142:2087.0 143:1279.0 144:224917.0 145:29590.0 146:11099.0 147:45446.0 148:7550.0 149:4466.0 150:414.0 155:26.0 156:4524.0 157:783.0 158:944.0 159:1039.0 160:998.0 161:282.0 162:98.0 163:804.0 164:39.0 165:79.0 166:20.0 167:15.0 170:15.0 171:60.0 172:145.0 173:89.0 174:897.0 175:278.0 180:20.0 186:53.0 188:101.0 195:23.0 200:29.0 201:57.0 202:231.0 203:1515.0 204:150.0 205:131.0 212:25.0 214:41.0 215:32.0 216:75.0 218:30778.0 219:7053.0 220:2659.0 221:383.0 222:79.0 224:11.0 227:21.0 228:488.0 240:23.0 246:1200.0 247:282.0 248:110.0 260:54.0 261:24.0 270:21.0 273:18.0 274:30.0 289:16.0 299:18.0 306:21.0 318:28.0 347:15.0 354:36.0 359:23.0 360:23.0 363:25.0 364:19.0 366:27.0 368:18.0 375:23.0 385:25.0 390:17.0 391:26.0 403:18.0 408:28.0 424:15.0 448:14.0 454:21.0 459:17.0 474:16.0 482:20.0 486:21.0 496:31.0 vanillic acid 8468 C06672 85:131.0 89:849.0 90:76.0 91:619.0 92:175.0 93:132.0 95:115.0 98:479.0 99:51.0 102:88.0 103:1501.0 104:166.0 105:538.0 106:42.0 107:324.0 109:223.0 110:100.0 111:1.0 112:7.0 113:5.0 117:953.0 119:173.0 120:75.0 121:296.0 122:117.0 123:121.0 125:7.0 126:1381.0 127:5.0 129:256.0 131:24.0 133:502.0 135:374.0 137:601.0 138:84.0 139:31.0 141:299.0 143:39.0 147:1397.0 148:616.0 149:333.0 150:109.0 151:178.0 153:51.0 157:393.0 159:55.0 161:23.0 163:118.0 164:99.0 165:764.0 172:28.0 175:19.0 178:125.0 179:507.0 180:160.0 181:191.0 182:27.0 189:251.0 190:19.0 191:85.0 193:835.0 194:171.0 195:105.0 196:1.0 198:47.0 203:4.0 204:225.0 205:306.0 206:70.0 211:11.0 217:1140.0 218:175.0 219:153.0 221:132.0 223:1802.0 224:361.0 225:237.0 231:91.0 232:24.0 237:12.0 238:11.0 239:20.0 243:7.0 246:22.0 247:45.0 253:1326.0 254:291.0 255:109.0 256:2.0 257:56.0 259:129.0 260:38.0 267:2555.0 268:464.0 269:133.0 271:5.0 272:28.0 275:9.0 277:42.0 278:24.0 282:1272.0 283:251.0 284:74.0 285:8.0 291:16.0 292:619.0 293:199.0 294:97.0 297:2354.0 298:554.0 299:247.0 300:1.0 301:24.0 305:145.0 306:35.0 307:132.0 311:4.0 312:1002.0 313:254.0 314:58.0 318:10.0 319:25.0 321:11.0 330:4.0 331:28.0 333:81.0 335:11.0 363:29.0 368:6.0 378:3.0 422:3.0 455:16.0 474:1.0 477:1.0 xanthine 1188 C00385 85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 187:124.0 188:314.0 189:201.0 190:113.0 191:118.0 192:172.0 193:266.0 194:461.0 195:394.0 196:455.0 197:832.0 198:817.0 199:334.0 200:215.0 201:63.0 202:47.0 203:31.0 204:167.0 205:787.0 206:1099.0 207:789.0 208:613.0 209:498.0 210:743.0 211:589.0 212:251.0 213:64.0 214:219.0 215:112.0 216:56.0 217:96.0 218:145.0 219:194.0 220:462.0 221:1323.0 222:1301.0 223:1229.0 224:983.0 225:547.0 226:281.0 227:208.0 228:106.0 229:77.0 230:44.0 231:56.0 232:97.0 233:15.0 234:67.0 235:410.0 236:1550.0 237:1053.0 238:5251.0 239:1475.0 240:674.0 241:319.0 242:103.0 244:3.0 245:53.0 246:38.0 247:136.0 248:12.0 249:383.0 250:326.0 251:653.0 252:1364.0 253:811.0 254:591.0 255:251.0 256:306.0 257:108.0 259:8.0 260:48.0 261:54.0 262:56.0 263:1232.0 264:341.0 265:5889.0 266:1421.0 267:607.0 268:486.0 269:755.0 270:251.0 271:181.0 272:93.0 273:51.0 274:67.0 275:14.0 276:24.0 277:437.0 278:4264.0 279:13335.0 280:4864.0 281:3735.0 282:997.0 283:538.0 284:211.0 285:94.0 286:59.0 287:83.0 288:27.0 289:9.0 290:7.0 291:44.0 292:36.0 293:652.0 294:16947.0 295:7531.0 296:3125.0 297:797.0 298:263.0 299:77.0 300:79.0 302:54.0 304:6.0 308:30.0 309:152.0 310:369.0 311:818.0 312:371.0 313:142.0 314:55.0 316:18.0 317:35.0 319:21.0 320:37.0 321:12.0 322:49.0 323:114.0 324:148.0 325:192.0 326:1336.0 327:810.0 328:304.0 329:95.0 330:58.0 332:23.0 334:35.0 335:26.0 336:37.0 337:1290.0 338:593.0 339:377.0 340:221.0 341:145.0 342:29.0 343:35.0 347:26.0 348:24.0 349:19.0 350:13.0 351:242.0 352:1176.0 353:49940.0 354:17591.0 355:8417.0 356:1768.0 357:564.0 358:92.0 359:65.0 360:46.0 361:93.0 362:121.0 363:132.0 364:132.0 366:36.0 367:1739.0 368:18993.0 369:6547.0 370:3076.0 371:677.0 372:202.0 373:42.0 374:31.0 377:12.0 378:2.0 385:7.0 388:43.0 390:48.0 391:36.0 393:14.0 398:1.0 403:4.0 404:9.0 406:32.0 409:21.0 422:6.0 424:5.0 425:35.0 437:29.0 438:5.0 439:16.0 455:12.0 457:3.0 459:12.0 471:6.0 476:11.0 487:21.0 493:16.0 496:21.0 500:29.0 xylonolactone NIST 439692 C02266 86:6.0 88:17.0 89:5.0 101:53.0 103:590.0 104:3.0 107:94.0 109:11.0 115:14.0 117:33.0 119:41.0 129:448.0 131:202.0 132:16.0 133:173.0 134:3.0 135:35.0 141:31.0 142:3.0 143:208.0 144:4.0 145:90.0 147:1035.0 148:163.0 149:112.0 159:13.0 169:60.0 177:13.0 183:7.0 184:36.0 185:1.0 189:245.0 190:54.0 191:253.0 194:11.0 199:18.0 207:671.0 208:114.0 209:52.0 215:200.0 217:4500.0 218:698.0 219:375.0 220:23.0 221:213.0 222:17.0 225:14.0 230:96.0 231:24.0 243:82.0 244:37.0 250:13.0 259:24.0 266:5.0 268:23.0 271:2.0 275:192.0 276:28.0 291:12.0 309:8.0 328:6.0 331:1.0 333:24.0 340:2.0 343:9.0 346:19.0 353:11.0 355:71.0 356:11.0 379:12.0 381:1.0 388:5.0 401:20.0 403:17.0 437:16.0 472:22.0 475:1.0 500:14.0 xylose 135191 C00181 85:303.0 86:445.0 87:365.0 88:302.0 89:3272.0 90:311.0 91:175.0 94:67.0 98:180.0 100:981.0 101:1295.0 102:627.0 103:28581.0 104:2349.0 105:2067.0 106:84.0 107:93.0 109:41.0 110:139.0 111:123.0 112:95.0 113:247.0 114:528.0 115:515.0 116:333.0 117:974.0 118:211.0 119:228.0 120:59.0 121:36.0 122:19.0 124:42.0 125:54.0 126:190.0 127:198.0 128:240.0 129:1569.0 130:606.0 131:1210.0 133:3371.0 134:539.0 135:301.0 136:67.0 138:43.0 139:63.0 140:86.0 141:92.0 142:197.0 143:474.0 144:132.0 145:190.0 146:63.0 147:10038.0 148:1511.0 149:963.0 150:98.0 151:65.0 152:51.0 153:17.0 154:61.0 155:89.0 156:55.0 157:101.0 158:242.0 159:64.0 160:1806.0 161:368.0 162:119.0 163:384.0 164:92.0 165:52.0 166:33.0 167:51.0 168:237.0 170:80.0 171:41.0 172:98.0 173:191.0 174:301.0 175:254.0 176:38.0 177:107.0 178:32.0 180:33.0 182:43.0 183:24.0 184:83.0 185:40.0 186:56.0 188:32.0 189:1895.0 190:370.0 191:672.0 192:130.0 193:74.0 194:29.0 195:26.0 196:35.0 197:44.0 198:177.0 200:101.0 201:37.0 202:76.0 203:142.0 204:706.0 205:739.0 206:217.0 207:191.0 208:43.0 212:64.0 215:71.0 216:216.0 217:8693.0 218:1618.0 219:676.0 220:130.0 221:166.0 222:55.0 223:23.0 224:26.0 226:23.0 228:51.0 229:68.0 230:58.0 231:181.0 232:99.0 233:380.0 234:220.0 235:88.0 239:41.0 240:73.0 242:84.0 243:79.0 244:44.0 247:48.0 248:51.0 251:28.0 252:41.0 253:21.0 254:43.0 255:36.0 256:141.0 259:72.0 260:48.0 261:19.0 262:168.0 263:87.0 264:34.0 265:30.0 270:34.0 271:34.0 272:61.0 273:51.0 274:57.0 275:43.0 276:23.0 277:513.0 278:203.0 279:97.0 280:52.0 283:34.0 286:16.0 288:79.0 289:16.0 291:67.0 292:30.0 293:30.0 295:36.0 296:18.0 300:28.0 304:27.0 306:77.0 307:1973.0 308:588.0 309:290.0 310:40.0 311:38.0 312:31.0 313:24.0 318:27.0 319:37.0 320:22.0 322:20.0 325:37.0 328:65.0 330:95.0 331:82.0 332:33.0 333:49.0 335:34.0 336:28.0 338:21.0 339:23.0 340:17.0 341:14.0 343:42.0 344:32.0 346:40.0 347:26.0 348:29.0 349:34.0 352:45.0 353:55.0 354:28.0 355:30.0 356:21.0 357:28.0 358:44.0 359:38.0 360:25.0 361:38.0 362:69.0 364:53.0 365:43.0 366:47.0 368:27.0 369:36.0 370:37.0 371:50.0 372:20.0 374:40.0 375:34.0 376:38.0 379:23.0 380:22.0 382:35.0 384:26.0 385:22.0 386:13.0 387:21.0 389:19.0 390:22.0 394:39.0 395:29.0 396:24.0 397:35.0 400:30.0 401:24.0 402:21.0 403:37.0 404:25.0 406:37.0 407:25.0 408:26.0 409:17.0 410:48.0 414:18.0 416:16.0 422:20.0 426:36.0 433:24.0 434:38.0 435:37.0 437:24.0 440:22.0 441:26.0 445:46.0 447:29.0 449:40.0 451:11.0 452:44.0 453:39.0 454:57.0 455:37.0 456:25.0 457:44.0 458:28.0 459:27.0 461:56.0 462:40.0 463:41.0 466:35.0 468:37.0 470:30.0 471:17.0 473:18.0 477:26.0 478:17.0 480:11.0 481:27.0 482:22.0 484:48.0 486:28.0 487:19.0 491:22.0 492:18.0 494:31.0 497:23.0 499:25.0 xylulose NIST 439205 C00312 85:1861.0 86:702.0 87:1148.0 88:324.0 89:10095.0 90:1041.0 91:452.0 94:60.0 95:96.0 96:155.0 97:114.0 98:195.0 99:528.0 100:1225.0 101:2618.0 102:774.0 103:9082.0 104:930.0 106:381.0 108:16.0 109:127.0 110:14.0 111:327.0 112:10.0 113:567.0 114:3170.0 115:1092.0 116:1102.0 117:15978.0 118:1867.0 119:1700.0 120:3.0 125:55.0 126:826.0 128:264.0 129:1798.0 130:91.0 131:1527.0 132:491.0 133:5046.0 134:701.0 135:702.0 136:6.0 138:23.0 139:35.0 140:117.0 141:192.0 142:1927.0 143:502.0 144:243.0 145:139.0 147:24713.0 148:5028.0 149:2526.0 150:315.0 151:220.0 152:65.0 153:26.0 154:550.0 155:126.0 156:229.0 157:190.0 158:134.0 159:489.0 163:1175.0 164:44.0 165:68.0 166:65.0 167:36.0 168:213.0 169:140.0 170:31.0 171:1546.0 172:1120.0 173:8785.0 174:1555.0 175:664.0 176:105.0 177:250.0 178:554.0 179:28.0 180:36.0 181:14.0 183:52.0 184:333.0 185:51.0 186:216.0 187:29.0 188:320.0 189:626.0 190:179.0 191:151.0 192:102.0 193:67.0 194:3.0 196:14.0 198:154.0 199:323.0 200:305.0 201:773.0 202:842.0 203:501.0 204:973.0 205:9917.0 206:2401.0 207:662.0 208:84.0 210:108.0 211:29.0 212:18.0 214:161.0 216:100.0 218:34.0 220:4.0 221:172.0 222:37.0 226:43.0 228:1.0 229:573.0 230:121.0 231:97.0 232:499.0 233:91.0 235:27.0 236:10.0 240:52.0 241:22.0 242:171.0 244:64.0 246:28.0 248:11.0 255:29.0 256:9.0 257:221.0 258:12.0 259:66.0 260:85.0 261:68.0 262:334.0 263:3974.0 264:1269.0 265:391.0 266:19.0 269:40.0 270:19.0 271:7.0 274:9.0 280:44.0 281:11.0 282:48.0 285:7.0 286:20.0 287:19.0 288:212.0 289:27.0 290:6.0 296:8.0 299:16.0 300:38.0 301:44.0 302:122.0 305:16.0 311:18.0 317:43.0 318:72.0 325:6.0 329:4.0 332:1.0 333:198.0 334:153.0 335:141.0 336:141.0 338:1.0 343:10.0 345:15.0 348:2.0 351:57.0 356:19.0 358:19.0 360:171.0 361:16.0 364:291.0 365:143.0 366:142.0 367:13.0 368:1.0 373:12.0 374:13.0 375:137.0 377:47.0 378:3.0 380:8.0 387:36.0 390:6.0 392:8.0 395:5.0 396:4.0 397:13.0 402:6.0 411:4.0 413:6.0 418:4.0 421:16.0 425:2.0 429:12.0 431:12.0 432:6.0 436:31.0 441:7.0 444:20.0 452:45.0 453:79.0 454:20.0 467:33.0 468:1.0 477:3.0 483:5.0 484:29.0 489:2.0 490:24.0 495:4.0 500:2.0 zymosterol 92746 C05437 85:177.0 89:568.0 91:6448.0 92:1105.0 93:4713.0 94:863.0 95:5377.0 96:483.0 97:679.0 99:214.0 100:60.0 101:496.0 102:96.0 103:474.0 104:244.0 105:5113.0 106:1074.0 107:3871.0 108:677.0 109:2977.0 110:295.0 111:776.0 112:78.0 113:216.0 114:82.0 115:1275.0 116:375.0 117:1731.0 118:596.0 119:5026.0 120:1867.0 121:2893.0 122:375.0 123:1213.0 124:126.0 125:189.0 127:349.0 128:830.0 129:11062.0 130:1669.0 131:2858.0 132:926.0 133:1954.0 134:533.0 135:1341.0 136:190.0 137:639.0 138:120.0 139:78.0 141:441.0 142:446.0 143:2138.0 144:651.0 145:2678.0 146:661.0 147:1776.0 148:321.0 149:686.0 150:90.0 151:154.0 152:134.0 153:101.0 154:94.0 155:507.0 156:230.0 157:1217.0 158:820.0 159:2007.0 160:800.0 161:1261.0 162:193.0 163:641.0 164:83.0 165:341.0 166:83.0 169:462.0 170:174.0 171:797.0 172:312.0 173:947.0 174:183.0 175:473.0 176:98.0 177:78.0 178:90.0 179:179.0 181:123.0 182:94.0 183:221.0 184:93.0 185:414.0 186:107.0 187:297.0 188:101.0 189:372.0 190:55.0 191:145.0 192:88.0 193:139.0 194:126.0 196:92.0 197:268.0 198:102.0 199:483.0 201:291.0 202:53.0 203:283.0 204:91.0 205:101.0 211:389.0 212:234.0 213:780.0 214:226.0 215:316.0 216:73.0 217:256.0 219:129.0 221:33.0 225:141.0 226:97.0 227:215.0 228:169.0 229:97.0 231:122.0 232:47.0 235:44.0 239:160.0 240:52.0 241:129.0 242:33.0 243:218.0 245:385.0 247:24.0 252:65.0 253:1350.0 254:336.0 255:293.0 256:37.0 258:52.0 267:47.0 269:55.0 281:289.0 282:280.0 290:27.0 295:45.0 323:32.0 324:26.0 326:161.0 327:406.0 328:105.0 329:36.0 343:865.0 344:354.0 346:36.0 351:377.0 352:117.0 366:192.0 367:89.0 368:32.0 372:257.0 373:139.0 374:38.0 430:30.0 440:27.0 441:216.0 442:141.0 456:128.0 457:87.0 METABOLITES_END #END