"1H2 16O1 ","Water ","1H1 + ", 1.0073, 13.02, 0.91, 5.88E-23, 9.00E-24 "1H2 16O1 ","Water ","16O1 + ", 15.9944, 2.61, 52.75, 2.31E-19, 3.69E-20 "1H2 16O1 ","Water ","1H1 16O1 + ", 17.0022, 23.67, 2.55, 2.31E-19, 3.69E-20 "1H2 16O1 ","Water ","1H2 16O1 + ", 18.0100, 100.00, 2.55, 2.31E-19, 3.69E-20 "12C 16O1 ","Carbon Monoxide ","13C1 + ", 13.0028, 0.19, 6.00, 8.18E-20, 9.93E-21 "12C 16O1 ","Carbon Monoxide ","16O1 + ", 15.9944, 2.20, 0.00, 8.18E-20, 9.93E-21 "12C 16O1 ","Carbon Monoxide ","12C 16O1 + ", 27.9944, 100.00, 0.00, 8.18E-20, 9.93E-21 "12C 16O1 ","Carbon Monoxide ","13C 16O1 + ", 28.9977, 1.08, 7.00, 8.18E-20, 9.93E-21 "12C 16O1 ","Carbon Monoxide ","12C 18O1 + ", 29.9986, 0.29, 10.00, 8.18E-20, 9.93E-21 "12C 16O2 ","Carbon Dioxide ","16O1 + ", 15.9944, 15.57, 11.35, 1.54E-19, 2.46E-20 "12C 16O2 ","Carbon Dioxide ","12C1 16O2 ++ ", 21.9944, 0.06, 95.93, 1.54E-19, 2.46E-20 "12C 16O2 ","Carbon Dioxide ","12C1 16O + ", 27.9944, 12.72, 6.30, 1.54E-19, 2.46E-20 "12C 16O2 ","Carbon Dioxide ","12C1 16O2 + ", 43.9893, 100.00, 24.92, 1.54E-19, 2.46E-20 "12C 1H4 ","Methane ","12C1 1H1 + ", 13.0073, 3.56, 61.63, 5.66E-19, 9.06E-20 "12C 1H4 ","Methane ","12C1 1H2 + ", 14.0151, 5.87, 40.25, 5.66E-19, 9.06E-20 "12C 1H4 ","Methane ","12C1 1H3 + ", 15.0229, 82.25, 3.71, 5.66E-19, 9.06E-20 "12C 1H4 ","Methane ","12C1 1H4 + ", 16.0308, 100.00, 20.10, 5.66E-19, 9.06E-20 "12C2 1H6 ","Ethane ","12C1 1H1 + ", 13.0073, 0.59, 26.30, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C1 1H2 + ", 14.0151, 2.32, 59.32, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C1 1H3 + ", 15.0229, 8.16, 53.62, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C1 1H4 + ", 16.0308, 0.00, 20.10, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C2 + ", 23.9995, 0.29, 19.09, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C2 1H1 + ", 25.0073, 2.25, 12.40, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C2 1H2 + ", 26.0151, 21.59, 21.02, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C2 1H3 + ", 27.0229, 17.96, 12.83, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C2 1H4 + ", 28.0308, 100.00, 5.30, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C2 1H5 + ", 29.0386, 16.26, 4.99, 8.71E-20, 1.39E-20 "12C2 1H6 ","Ethane ","12C2 1H6 + ", 30.0464, 20.10, 15.76, 8.71E-20, 1.39E-20 "12C2 1H4 ","Ethene ","12C 1H1 + ", 13.0073, 2.42, 55.48, 6.91E-20, 1.11E-20 "12C2 1H4 ","Ethene ","12C 1H2 + ", 14.0151, 1.92, 37.43, 6.91e-20, 1.11E-20 "12C2 1H4 ","Ethene ","12C 1H3 + ", 15.0229, 1.33, 71.58, 6.91e-20, 1.11E-20 "12C2 1H4 ","Ethene ","12C2 + ", 23.9995, 2.74, 21.76, 6.91e-20, 1.11E-20 "12C2 1H4 ","Ethene ","12C2 1H1 + ", 25.0073, 12.66, 32.21, 6.91e-20, 1.11E-20 "12C2 1H4 ","Ethene ","12C2 1H2 + ", 26.0151, 56.97, 7.90, 6.91e-20, 1.11E-20 "12C2 1H4 ","Ethene ","12C2 1H3 + ", 27.0229, 45.05, 9.11, 6.91e-20, 1.11E-20 "12C2 1H4 ","Ethene ","12C2 1H4 + ", 28.0308, 100.00, 4.69, 6.91e-20, 1.11E-20 "12C3 1H8 ","Propane ","12C1 1H1 + ", 13.0073, 0.82, 19.74, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C1 1H2 + ", 14.0151, 2.45, 35.91, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C1 1H3 + ", 15.0229, 15.73, 18.34, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C1 1H4 + ", 16.0308, 5.62, 44.61, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C2 + ", 23.9995, 0.36, 19.29, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C2 1H1 + ", 25.0073, 1.54, 24.97, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C2 1H2 + ", 26.0151, 14.74, 2.35, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C2 1H3 + ", 27.0229, 46.37, 16.89, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C2 1H4 + ", 28.0308, 71.66, 8.98, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C2 1H5 + ", 29.0386, 100.00, 9.38, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C1 13C1 1H5 + ", 30.0419, 2.16, 23.68, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C3 + ", 35.9995, 0.03, 36.80, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C3 1H1 + ", 37.0073, 0.84, 16.35, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C3 1H2 + ", 38.0151, 2.41, 7.77, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C3 1H3 ", 39.0229, 15.32, 32.62, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C3 1H4 + ", 40.0308, 2.17, 10.13, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C3 1H5 + ", 41.0386, 12.73, 5.80, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C3 1H6 + ", 42.0464, 4.67, 5.44, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C3 1H7 + ", 43.0542, 26.62, 8.84, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C3 1H8 + ", 44.0621, 35.35, 4.11, 8.20E-20, 1.31E-20 "12C3 1H8 ","Propane ","12C2 13C1 1H8 + ", 45.0654, 1.15, 14.13, 8.20E-20, 1.31E-20 "12C4 1H10 ","Butane ","12C1 1H1 + ", 13.0073, 0.75, 13.25, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C1 1H2 + ", 14.0151, 1.50, 6.88, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C1 1H3 + ", 15.0229, 12.68, 18.82, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C1 1H4 + ", 16.0308, 6.58, 21.82, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C2 + ", 23.9995, 0.61, 31.95, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C2 1H1 + ", 25.0073, 2.22, 39.95, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C2 1H2 + ", 26.0151, 13.99, 30.65, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C2 1H3 + ", 27.0229, 39.39, 5.15, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C2 1H4 + ", 28.0308, 40.98, 21.87, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C2 1H5 + ", 29.0386, 43.16, 7.63, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C2 1H6 + ", 30.0464, 0.93, 15.35, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C3 1H1 + ", 37.0073, 0.35, 22.18, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C3 1H2 + ", 38.0151, 0.92, 24.44, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C3 1H3 + ", 39.0229, 9.46, 4.94, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C3 1H4 + ", 40.0308, 1.55, 1.95, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C3 1H5 + ", 41.0386, 28.50, 17.15, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C3 1H6 + ", 42.0464, 15.67, 12.81, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C3 1H7 + ", 43.0542, 100.00, 10.24, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C3 1H8 + ", 44.0621, 4.37, 32.79, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H1 + ", 49.0073, 0.09, 17.80, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H2 + ", 50.0151, 0.5, 11.36, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H3 + ", 51.0229, 0.49, 3.30, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H4 + ", 52.0308, 0.17, 14.13, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H5 + ", 53.0386, 0.53, 7.72, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H6 + ", 54.0464, 0.18, 12.97, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H7 + ", 55.0543, 0.63, 18.05, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H8 + ", 56.0621, 0.50, 16.19, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H9 + ", 57.0699, 1.65, 22.15, 5.16E-19, 8.26E-20 "12C4 1H10 ","Butane ","12C4 1H10 + ", 58.0777, 13.77, 22.15, 5.16E-19, 8.26E-20 "12C6 1H14 ","Hexane ","12C1 1H1 + ", 13.0073, 0.60, 1.36, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C1 1H2 + ", 14.0151, 1.90, 0.12, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C1 1H3 + ", 15.0229, 10.20, 0.30, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C1 1H4 + ", 16.0308, 7.80, 0.27, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","13C1 1H4 + ", 17.0341, 0.10, 0.00, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C2 + ", 23.9995, 1.00, 0.04, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C2 1H1 + ", 25.0073, 2.90, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C2 1H2 + ", 26.0151, 13.60, 0.15, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C2 1H3 + ", 27.0229, 35.60, 2.04, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C2 1H4 + ", 28.0308, 10.00, 0.82, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C2 1H5 + ", 29.0386, 36.00, 2.40, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C2 1H6 + ", 30.0464, 0.80, 0.03, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C3 + ", 35.9995, 0.10, 0.00, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C3 1H + ", 37.0073, 0.40, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C3 1H2 + ", 38.0151, 0.80, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C3 1H3 + ", 39.0229, 12.40, 0.61, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C3 1H4 + ", 40.0308, 2.60, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C3 1H5 + ", 41.0386, 100.00, 0.00, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C3 1H6 + ", 42.0464, 39.30, 0.92, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C3 1H7 + ", 43.0542, 75.50, 1.18, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C1 13C2 CH7 + ", 44.0576, 2.20, 0.03, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 + ", 47.9995, 0.10, 0.00, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 1H + ", 49.0073, 0.40, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 1H2 + ", 50.0151, 1.10, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 1H3 + ", 51.0229, 0.60, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 1H4 + ", 52.0308, 0.20, 0.24, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 1H5 + ", 53.0386, 1.50, 0.05, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 1H6 + ", 54.0464, 0.80, 0.02, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 1H7 + ", 55.0543, 5.30, 0.22, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 1H8 + ", 56.0621, 48.30, 0.09, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C4 1H9 + ", 57.0699, 84.70, 1.53, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","13C1 12C3 1H9 + ", 58.0732, 2.30, 0.02, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C5 1H5 + ", 65.0386, 0.10, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C5 1H6 + ", 66.0464, 0.10, 0.00, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C5 1H7 + ", 67.0542, 0.20, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C5 1H8 + ", 68.0621, 0.10, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C5 1H9 + ", 69.0699, 0.40, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C5 1H10 + ", 70.0777, 1.40, 0.09, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C5 1H11 + ", 71.0855, 7.40, 0.39, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C5 1H12 + ", 72.0934, 0.40, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C6 1H5 + ", 77.0386, 0.10, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C6 1H6 + ", 78.0464, 0.10, 0.00, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C6 1H7 + ", 79.0542, 0.10, 0.01, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C6 1H12 + ", 84.0934, 0.50, 0.04, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C6 1H13 + ", 85.1012, 0.80, 0.03, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","12C6 1H14 + ", 86.1090, 45.80, 4.79, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","13C1 12C5 1H14 + ", 87.1124, 1.80, 0.46, 1.22E-18, 1.95E-19 "12C6 1H14 ","Hexane ","13C2 12C4 1H14 + ", 88.1202, 0.10, 0.00, 1.22E-18, 1.95E-19 "12C7 1H8 ","Toluene ","12C1 1H1 + ", 13.0073, 1.11, 0.10, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C1 1H2 + ", 14.0151, 0.63, 0.19, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C1 1H3 + ", 15.0229, 2.69 0.62, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C1 1H4 + ", 16.0308, 2.19, 1.18, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C2 + ", 23.9995, 0.93, 0.07, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C2 1H1 + ", 25.0072, 2.82, 0.19, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C2 1H2 + ", 26.0151, 11.28, 1.48, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C2 1H3 + ", 27.0229, 5.46, 0.41, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C2 1H4 + ", 28.0308, 0.53, 0.10, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C2 1H5 + ", 29.0386, 0.03, 0.02, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C3 1H + ", 37.0073, 0.75, 0.05, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C3 1H2 + ", 38.0151, 2.67, 1.33, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C3 1H3 + ", 39.0229, 20.6, 2.58, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C3 1H4 + ", 40.0308, 2.95, 0.41, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C3 1H5 + ", 41.0386, 2.78, 0.37, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C3 1H6 + ", 42.0464, 0.16, 0.04, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C3 1H8 ", 44.0621, 0.15, 0.05, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C4 + ", 47.9995, 0.11, 0.06, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C4 1H + ", 49.0073, 0.68, 0.09, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C4 1H2 + ", 50.0151, 6.81, 0.39, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C4 1H3 + ", 51.0229, 11.3, 0.48, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C4 1H4 + ", 52.0308, 3.77, 0.25, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C4 1H5 + ", 53.0386, 1.27, 0.13, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C4 1H6 + ", 54.0464, 0.08, 0.02, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C4 1H10 + ", 58.0777, 2.47, 6.07, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C5 1H + ", 61.0073, 0.34, 0.03, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C5 1H2 + ", 62.0151, 2.10, 0.14, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C5 1H3 + ", 63.0229, 6.88, 0.33, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C5 1H4 + ", 64.0308, 1.62, 0.08, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C5 1H5 + ", 65.0386, 12.91, 0.86, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C5 1H6 + ", 66.0464, 1.24, 0.07, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C5 1H7 + ", 67.0542, 0.04, 0.01, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C6 + ", 71.9995, 0.27, 0.64, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C6 1H + ", 73.0073, 0.15, 0.01, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C6 1H2 + ", 74.0151, 1.50, 0.09, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C6 1H3 + ", 75.0229, 1.10, 0.03, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C6 1H4 + ", 76.0308, 1.00, 0.09, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C6 1H5 + ", 77.0386, 3.03, 0.23, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C6 1H6 + ", 78.0464, 8.41, 1.38, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C6 1H7 + ", 79.0542, 0.52, 0.09, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C6 1H8 + ", 80.0621, 0.01, 0.01, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C7 1H1 + ", 85.0073, 0.09, 0.02, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C7 1H2 + ", 86.0151, 0.56, 0.09, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C7 1H3 + ", 87.0229, 0.62, 0.03, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C7 1H4 + ", 88.0308, 0.13, 0.01, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C7 1H5 + ", 89.0386, 6.71, 0.64, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C7 1H6 + ", 90.0464, 2.72, 0.14, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C7 1H7 + ", 91.0542, 100.00, 0.00, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","C7 1H8 + ", 92.0621, 76.71, 2.71, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C6 13C1 1H8 + ", 93.0654, 5.35, 0.25, 2.04E-19, 6.00E-21 "12C7 1H8 ","Toluene ","12C7 1H7 2D1 + ", 93.0683, 0.19, 0.01, 2.04E-19, 6.00E-21 "28N2 ","Nitrogen ","14N1 + ", 14.0025, 5.23, 20.60, 1.99E-19, 3.18E-20 "28N2 ","Nitrogen ","14N2 + ", 28.0056, 100.00, 1.08, 1.99E-19, 3.18E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C1 1H1 + ", 13.0073, 4.91, 0.19, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","14N1 + ", 14.0025, 55.71, 0.80, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C1 1H2 + ", 14.0151, 31.68, 0.55, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C1 1H3 + ", 15.0229, 8.50, 0.10, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C2 + ", 23.9995, 0.73, 0.02, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C2 1H1 + ", 25.0073, 1.75, 0.01, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C1 14N1 + ", 26.0025, 3.26, 0.08, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C2 14N1 + ", 38.0025, 8.61, 0.08, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C2 1H1 14N1 + ", 39.0104, 24.26, 4.83, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C2 1H2 14N1 + ", 40.0182, 60.20, 2.24, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","12C2 1H3 14N1 + ", 39.0104, 100.00, 0.00, 2.95E-20, 2.95E-20 "12C1 1H3 12C1 14N ","Acetonitrile ","13C1 12C1 1H3 14N1 + ", 42.0294, 2.14, 0.03, 2.95E-20, 2.95E-20 "12C1 1H4 16O1 ","Methanol ","12C1 1H1 + ", 13.0073, 5.08, 0.72, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","12C1 1H2 + ", 14.0151, 2.67, 4.96, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","12C1 1H3 + ", 15.0229, 100.00, 0.00, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","16O1 + ", 15.9944, 0.00, 0.83, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","16O1 1H1 + ", 17.0022, 1.96, 1.14, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","12C1 16O1 + ", 27.9944, 15.51, 2.44, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","1H1 12C1 16O1 + ", 29.0022, 46.36, 3.58, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","1H2 12C1 16O1 + ", 30.0100, 8.40, 1.34, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","1H3 12C1 16O1 + ", 31.0178, 54.08, 5.63, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","12C1 1H4 16O1 + ", 32.0257, 35.04, 3.09, 3.58E-19, 5.72E-20 "12C1 1H4 16O1 ","Methanol ","13C1 1H4 16O1 + ", 33.0290, 0.64, 0.15, 3.58E-19, 5.72E-20 "12C5 1H12 ","Pentane ","12C1 1H1 + ", 13.0073, 0.86, 0.04, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C1 1H2 + ", 14.0151, 0.93, 0.07, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C1 1H3 + ", 15.0229, 8.30, 0.30, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C1 1H4 + ", 16.0308, 5.38, 0.17, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","13C1 1H4+ ", 17.0341, 0.08, 0.01, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C2 + ", 23.9995, 0.67, 0.02, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C2 1H1 + ", 25.0073, 2.23, 0.07, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C2 1H2 + ", 26.0151, 9.70, 0.30, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C2 1H3 + ", 27.0229, 29.39, 0.90, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C2 1H4 + ", 28.0308, 9.38, 0.28, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C2 1H5 + ", 29.0386, 19.89, 0.61, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C2 1H6 + ", 30.0464, 0.81, 0.03, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 + ", 35.9995, 0.06, 0.01, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 1H + ", 37.0073, 0.31, 0.01, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 1H2 + ", 38.0151, 0.70, 0.02, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 1H3 + ", 39.0229, 11.79, 0.36, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 1H4 + ", 40.0308, 2.91, 0.09, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 1H5 + ", 41.0386, 46.84, 1.43, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 1H6 + ", 42.0464, 68.77, 2.08, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 1H7 + ", 43.0542, 100.00, 3.03, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 1H8 + ", 44.0621, 4.07, 0.12, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 + ", 47.9995, 0.03, 0.00, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H1 + ", 49.0073, 0.16, 0.01, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H2 + ", 50.0151, 0.49, 0.02, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H3 + ", 51.0229, 0.44, 0.01, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H4 + ", 52.0308, 0.23, 0.01, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H5 + ", 53.0386, 1.01, 0.03, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H6 + ", 54.0464, 0.33, 0.01, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H7 + ", 55.0542, 3.14, 0.10, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H8 + ", 56.0621, 2.79, 0.09, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H9 + ", 57.0699, 12.29, 0.38, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 1H10 + ", 58.0777, 0.56, 0.02, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C3 13C1 1H10 + ", 59.0811, 0.01, 0.00, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C5 1H3 + ", 63.0229, 0.03, 0.00, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C5 1H5 + ", 65.0386, 0.08, 0.00, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C5 1H6 + ", 66.0464, 0.03, 0.00, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C5 1H7 + ", 67.0542, 0.09, 0.00, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C5 1H8 + ", 68.0621, 0.02, 0.00, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C5 1H9 + ", 69.0697, 0.08, 0.00, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C5 1H10 + ", 70.0777, 0.41, 0.02, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C5 1H11 + ", 71.0855, 1.17, 0.04, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C5 1H12 + ", 72.0934, 8.04, 0.85, 6.17E-20, 9.87E-21 "12C5 1H12 ","Pentane ","12C4 13C1 1H12 + ", 73.1012, 1.38, 0.04, 6.17E-20, 9.87E-21 "12C8 1H18 ","Octane ","12C1 1H1 + ", 13.0073, 2.44, 0.07, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C1 1H2+ ", 14.0151, 3.83, 0.13, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C1 1H3+ ", 15.0239, 11.22, 0.38, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C1 1H4+ ", 16.0308, 8.13, 0.25, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","13C1 1H4+ ", 17.0341, 0.09, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C2 ", 23.9995, 1.32, 0.04, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C2 1H + ", 25.0073, 4.57, 0.13, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C2 1H2 + ", 26.0151, 7.56, 0.53, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C2 1H3 + ", 27.0229, 24.4, 0.75, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C2 1H4 + ", 28.0308, 8.89, 0.29, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C2 1H5 + ", 29.0386, 7.06, 0.82, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C2 1H6 + ", 30.0464, 0.79, 0.02, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C3 + ", 35.9995, 0.03, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C3 1H + ", 37.0073, 0.43, 0.02, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C3 1H2 + ", 38.0151, 0.99, 0.03, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C3 1H3 + ", 39.0229, 9.90, 0.30, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C3 1H4 + ", 40.0308, 3.11, 0.09, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C3 1H5 + ", 41.0386, 3.55, 1.32, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C3 1H6 + ", 42.0464, 1.71, 0.68, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C3 1H7 + ", 43.0542, 100.00, 3.01, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C3 1H8 + ", 44.0621, 4.13, 0.12, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4 + ", 47.9995, 0.04, 0.01, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4H1 + ", 49.0073, 0.30, 0.01, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4H2 + ", 50.0151, 1.33, 0.04, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4H3 + ", 51.0229, 0.99, 0.04, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4H4 + ", 52.0308, 0.30, 0.01, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4H5 + ", 53.0386, 1.35, 0.04, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4H6 + ", 54.0464, 0.92, 0.02, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4H7 + ", 55.0543, 9.94, 0.30, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4H8 + ", 56.0621, 19.0, 0.57, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4H9 + ", 57.0699, 29.6, 0.89, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C4 1H10 + ", 58.0777, 1.32, 0.03, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H3 + ", 63.0229, 0.01, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H4 + ", 64.0308, 0.02, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H5 + ", 65.0386, 0.04, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H6 + ", 66.0464, 0.02, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H7 + ", 67.0542, 0.19, 0.01, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H8 + ", 68.0621, 0.08, 0.01, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H9 + ", 69.0699, 1.05, 0.03, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H10 + ", 70.0777, 23.8, 80.71, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H11 + ", 71.0855, 34.5, 21.04, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 1H12 + ", 72.0934, 2.37, 0.07, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 13C1 1H12 + ", 73.1012, 0.05, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H2 + ", 74.0151, 0.01, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H5 + ", 77.0386, 0.03, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H6 + ", 78.0464, 0.08, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H7 + ", 79.0543, 0.06, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H8 + ", 80.0621, 0.01, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H9 + ", 81.0699, 0.01, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H10 + ", 82.0777, 0.10, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H11 + ", 83.0855, 0.40, 0.01, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H12 + ", 84.0934, 12.77, 0.38, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H13 + ", 85.1018, 39.33, 1.20, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C6 1H14 + ", 86.1090, 2.48, 0.07, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C5 13C1 1H14 + ", 87.1124, 0.01, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C7 1H7 + ", 91.0542, 0.02, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C7 1H8 + ", 92.0621, 0.01, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C7 1H13 + ", 97.1012, 0.02, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C7 1H14 + ", 98.1090, 0.02, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C7 1H15 + ", 99.1168, 0.02, 0.00, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C7 1H16 + ", 00.1247, 0.03, 0.01, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C8 1H16 + ", 12.1247, 0.04, 0.01, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C8 1H18 + ", 14.1403, 8.58, 0.25, 2.56E-20, 4.10E-21 "12C8 1H18 ","Octane ","12C7 13C1 1H18 + ", 15.0498, 0.72, 0.02, 2.56E-20, 4.10E-21 "12C7 1H16 ","Heptane ","12C1 1H1 + ", 13.0072, 1.02, 0.05, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C1 1H2 + ", 14.0151, 1.77, 0.09, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C1 1H3 + ", 15.0229, 8.47, 0.44, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C1 1H4 + ", 16.0308, 4.36, 0.22, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C2 + ", 23.9995, 0.42, 0.02, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C2 1H + ", 25.0079, 1.34, 0.06, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C2 1H2 + ", 26.0151, 5.87, 0.30, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C2 1H3 + ", 27.0229, 25.36, 1.31, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C2 1H4 + ", 28.0308, 6.75, 0.35, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C2 1H5 + ", 29.0386, 30.02, 1.55, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C1 13C1 1H6 + ", 31.0498, 0.73, 0.03, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C3 1H + ", 37.0073, 0.18, 0.01, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C3 1H2 + ", 38.0151, 0.39, 0.02, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C3 1H3 + ", 39.0229, 10.95, 0.56, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C3 1H4 + ", 40.0308, 2.69, 0.13, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C3 1H5 + ", 41.0386, 46.25, 2.39, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C3 1H6 + ", 42.0464, 27.15, 1.40, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C3 1H7 + ", 43.0542, 100.00, 5.18, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C2 13C1 1H7 ", 44.0576, 3.99, 0.20, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 1H2 + ", 50.0151, 0.21, 0.01, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 1H3 + ", 51.0229, 0.28, 0.01, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 1H4 + ", 52.0308, 0.17, 0.01, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 1H5 + ", 53.0386, 1.34, 0.06, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 1H6 + ", 54.0464, 0.66, 0.03, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 1H7 + ", 55.0543, 9.91, 0.51, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 1H8 + ", 56.0621, 26.87, 1.39, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 1H9 + ", 57.0699, 36.78, 1.90, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 1H10 + ", 58.0777, 1.51, 0.07, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C5 1H5 + ", 65.0386, 0.11, 0.00, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C5 1H7 + ", 67.0542, 0.16, 0.01, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C5 1H8 + ", 68.0620, 0.07, 0.00, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C5 1H9 + ", 69.0699, 0.45, 0.02, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C5 1H10 + ", 70.0777, 31.44, 1.62, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C5 1H11 + ", 71.0855, 55.99, 2.89, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C5 1H12 + ", 72.0935, 3.09, 0.16, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C4 13C1 1H12 + ", 73.0967, 0.07, 0.00, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C6 1H5 + ", 77.0386, 0.08, 0.00, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C6 1H6 + ", 78.0464, 0.04, 0.00, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C6 1H7 + ", 79.0542, 0.08, 0.00, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C6 1H9 + ", 81.0699, 0.06, 0.00, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C6 1H11 + ", 83.0855, 0.15, 0.01, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C6 1H12 + ", 84.0934, 0.31, 0.01, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C6 1H13 + ", 85.1012, 2.44, 0.12, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C6 1H14 + ", 86.1090, 0.17, 0.01, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C7 1H14 + ", 98.1090, 0.17, 0.01, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C7 1H16 + ", 100.1247, 18.96, 0.97, 2.61E-20, 4.17E-21 "12C7 1H16 ","Heptane ","12C6 13C1 1H16 + ", 101.1280, 0.95, 0.04, 2.61E-20, 4.17E-21 "14N1 1H3 ","Ammonia ","14N1 ", 14.0025, 09.02, 0.00, 4.57E-19, 4.84E-20 "14N1 1H3 ","Ammonia ","15N1 ", 14.9996, 02.44, 0.00, 4.57E-19, 4.84E-20 "14N1 1H3 ","Ammonia ","14NH2 ", 16.0182, 76.50, 0.00, 4.57E-19, 4.84E-20 "14N1 1H3 ","Ammonia ","14NH3 ", 17.0260, 100.00, 0.00, 4.57E-19, 4.84E-20 "12C2 1H6 12O1 ","Acetone ","12C1 1H1 + ", 13.0073, 01.44, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 1H2 + ", 14.0151, 11.80, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 1H3 + ", 15.0229, 94.00, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","16O1 + ", 15.9944, 03.38, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","13C1 1H3 + ", 16.0263, 0.65, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 1H4 + ", 16.0308, 02.15, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","16O1 1H1 + ", 17.0022, 0.82, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 + ", 23.9995, 0.27, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 1H1 + ", 13.0073, 0.85, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 1H2 + ", 14.0151, 5.56, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 1H3 + ", 15.0229, 4.25, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 16O1 + ", 27.9944, 14.72, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 1H4 + ", 28.0308, 0.95, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 16O1 1H1 + ", 29.0022, 1.17, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 1H5 + ", 29.0386, 0.63, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 18O1 + ", 29.9986, 0.08, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 16O1 1H2 + ", 30.0100, 0.08, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 13C1 1H5 + ", 30.0419, 0.02, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 16O1 1H3 + ", 31.0178, 0.22, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 + ", 35.9995, 0.03, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 1H1 + ", 37.0073, 0.38, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 1H2 + ", 38.0151, 0.89, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 1H3 + ", 39.0229, 1.91, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 16O1 + ", 39.9948, 0.05, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 1H4 + ", 40.0318, 0.76, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 16O1 1H1 + ", 41.0023, 0.74, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 1H5 + ", 41.0386, 0.52, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 16O1 1H2 + ", 42.0100, 4.61, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 1H6 + ", 42.0464, 0.11, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 16O1 1H3 + ", 43.0178, 100.00, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C1 13C1 16O1 1H3 + ", 44.0212, 1.31, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 18O1 1H3 + ", 60.0456, 0.16, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 16O2 1H5 + ", 61.0284, 0.02, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 16O1 1H1 + ", 53.0022, 0.14, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 16O1 1H2 + ", 54.0100, 0.02, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 16O1 1H3 + ", 55.0178, 0.16, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 16O1 1H4 + ", 56.0257, 0.44, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C3 16O1 1H5 + ", 57.0335, 16.63, 0.00, 3.47E-20, 5.55E-20 "12C2 1H6 12O1 ","Acetone ","12C2 13C1 16O1 1H6 + ", 58.0368, 0.55, 0.00, 3.47E-20, 5.55E-20 "1H2 32S1 ","Hydrogen Sulphide ","32S1 + ", 31.9715, 40.60, 0.00, 6.65E-20, 4.57E-19 "1H2 32S1 ","Hydrogen Sulphide ","1H1 32S1 + ", 32.9793, 30.30, 0.00, 6.65E-20, 4.57E-19 "1H2 32S1 ","Hydrogen Sulphide ","1H2 32S1 + ", 33.9872, 100.00, 0.00, 6.65E-20, 4.57E-19 "12C2 1H6 16O1 ","Ethanol ","12C1 1H1 + ", 13.0073, 4.84, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C1 1H2 + ", 14.0151, 23.99, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C1 1H3 + ", 15.0229, 40.93, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","16O1 + ", 15.9944, 34.98, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","13C1 1H3 + ", 16.0263, 0.70, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","16O1 1H1 + ", 17.0022, 12.35, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","1H2 16O1 + ", 18.0100, 53.16, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","1H3 16O1 + ", 19.0178, 4.22, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","18O1 1H1 + ", 19.0064, 0.01, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 + ", 23.9995, 1.16, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H1 + ", 25.0073, 3.95, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C1 13C1 + ", 25.0028, 0.01, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H2 + ", 26.0151, 13.22, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C1 13C1 1H1 + ", 26.0106, 2.97, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H3 + ", 27.0229, 18.45, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C1 16O1 + ", 27.9944, 100.00, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H4 + ", 28.0308, 7.32, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","1H1 12C1 16O1 + ", 29.0022, 15.34, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H5 + ", 29.0386, 3.45, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","1H2 12C1 16O1 + ", 30.0100, 3.86, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","1H3 12C1 16O1 + ", 31.0178, 52.47, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","13C1 1H3 16O1 + ", 32.0212, 0.8, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 16O1 + ", 39.9944, 0.15, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H1 16O1 + ", 41.0022, 0.87, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H2 16O1 + ", 42.0100, 3.98, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H3 16O1 + ", 43.0178, 9.83, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H4 16O1 + ", 44.0257, 3.84, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H5 16O1 + ", 45.0335, 31.28, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 1H6 16O1 + ", 46.0413, 14.04, 0.00, 1.14E-20, 1.82e-21 "12C2 1H6 16O1 ","Ethanol ","12C2 13CH1 16O1 + ", 47.0447, 0.40, 0.00, 1.14E-20, 1.82e-21 "84Kr1 ","Krypton ","78Kr + ", 77.9198, 0.62, 5.00, 4.04E-19, 6.46E-20 "84Kr1 ","Krypton ","80Kr + ", 79.9158, 4.00, 5.00, 4.04E-19, 6.46E-20 "84Kr1 ","Krypton ","82Kr + ", 81.9129, 20.20, 5.00, 4.04E-19, 6.46E-20 "84Kr1 ","Krypton ","83Kr + ", 82.9138, 20.30, 5.00, 4.04E-19, 6.46E-20 "84Kr1 ","Krypton ","84Kr + ", 83.9109, 100.00, 5.00, 4.04E-19, 6.46E-20 "84Kr1 ","Krypton ","86Kr + ", 85.9100, 30.20, 5.00, 4.04E-19, 6.46E-20 "36Ar1 ","Argon ","36Ar + ", 35.9670, 100.00, 5.00, 2.05E-19, 3.28E-20 "36Ar1 ","Argon ","38Ar + ", 37.9622, 0.06, 6.00, 2.05E-19, 3.28E-20 "36Ar1 ","Argon ","40Ar + ", 39.9618, 0.36, 5.00, 2.05E-19, 3.28E-20 "20Ne1 ","Neon ","20Ne + ", 19.9919, 100.00, 5.00, 3.55E-20, 5.68E-20 "20Ne1 ","Neon ","21Ne + ", 20.9933, 0.30, 7.00, 3.55E-20, 5.68E-20 "20Ne1 ","Neon ","22Ne + ", 21.99084, 10.7, 5.00, 3.55E-20, 5.68E-20 "132Xe1 ","Xenon ","124Xe + ", 123.90534, 0.32, 16.00, 1.56E-19, 2.50E-20 "132Xe1 ","Xenon ","126Xe + ", 125.90374, 0.33, 16.00, 1.56E-19, 2.50E-20 "132Xe1 ","Xenon ","128Xe + ", 127.90308, 7.09, 7.00, 1.56E-19, 2.50E-20 "132Xe1 ","Xenon ","129Xe + ", 128.90423, 97.60, 5.00, 1.56E-19, 2.50E-20 "132Xe1 ","Xenon ","130Xe + ", 129.90305, 14.80, 6.00, 1.56E-19, 2.50E-20 "132Xe1 ","Xenon ","131Xe + ", 130.90453, 79.70, 5.00, 1.56E-19, 2.50E-20 "132Xe1 ","Xenon ","132Xe + ", 131.90360, 100.00, 5.00, 1.56E-19, 2.50E-20 "132Xe1 ","Xenon ","134Xe + ", 133.90484, 38.40, 6.00, 1.56E-19, 2.50E-20 "132Xe1 ","Xenon ","136Xe + ", 135.90677, 32.50, 6.00, 1.56E-19, 2.50E-20