MassBank Record: NGA02321



 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02321
RECORD_TITLE: 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Beyerane diterpenoids

CH$NAME: 16-Oxo-19-beyeranoic acid CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.4603 CH$SMILES: C[C@@]12CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(CC1=O)C2 CH$IUPAC: InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13?,14?,17-,18+,19+,20-/m0/s1 CH$LINK: INCHIKEY KFVUFODCZDRVSS-XCDUIVLNSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ab9-2910000000-68b4ece08f960f869636 PK$NUM_PEAK: 612 PK$PEAK: m/z int. rel.int. 54.7 3.52 3 54.8 4.61 4 54.9 5.87 5 55.0 6.95 6 55.1 7.24 7 55.2 6.41 6 55.3 4.59 4 55.4 2.4 2 58.3 2.17 2 58.4 4.2 4 58.5 7.82 7 58.6 13.18 13 58.7 20.81 20 58.8 30.56 30 58.9 39.57 39 59.0 44.54 44 59.1 45.82 45 59.2 45.25 45 59.3 40.69 40 59.4 28.88 28 59.5 13.04 13 59.6 1.63 1 66.4 2.4 2 66.5 4.35 4 66.6 6.8 6 66.7 9.61 9 66.8 12.31 12 66.9 14.22 14 67.0 14.86 14 67.1 14.04 14 67.2 11.82 11 67.3 8.57 8 67.4 5.08 5 67.5 2.52 2 78.8 3.1 3 78.9 5.23 5 79.0 8.17 8 79.1 10.36 10 79.2 10.08 10 79.3 7.25 7 79.4 3.58 3 80.3 1.59 1 80.4 3.43 3 80.5 6.19 6 80.6 9.72 9 80.7 15.02 15 80.8 23.07 23 80.9 31.75 31 81.0 36.46 36 81.1 34.95 34 81.2 29.17 29 81.3 21.79 21 81.4 13.77 13 81.5 6.12 6 81.6 0.97 0 82.3 0.9 0 82.4 2.43 2 82.5 4.63 4 82.6 6.38 6 82.7 6.76 6 82.8 6.15 6 82.9 5.8 5 83.0 6.11 6 83.1 6.16 6 83.2 5.13 5 83.3 3.4 3 90.8 2.02 2 90.9 4.73 4 91.0 7.52 7 91.1 8.23 8 91.2 6.27 6 91.3 3.29 3 92.4 1.58 1 92.5 4.56 4 92.6 8.74 8 92.7 13.68 13 92.8 19.14 19 92.9 24.95 24 93.0 30.56 30 93.1 34.26 34 93.2 33.32 33 93.3 26.34 26 93.4 15.65 15 93.5 5.98 5 93.6 1.04 1 94.2 1.46 1 94.3 3.34 3 94.4 7.22 7 94.5 12.92 12 94.6 18.45 18 94.7 23.67 23 94.8 31.78 31 94.9 44.96 44 95.0 59.2 59 95.1 66.93 66 95.2 64.35 64 95.3 53.17 53 95.4 36.84 36 95.5 19.19 19 95.6 5.56 5 96.5 2.33 2 96.6 3.5 3 96.7 5.24 5 96.8 7.73 7 96.9 10.32 10 97.0 11.62 11 97.1 10.9 10 97.2 8.69 8 97.3 6.06 6 97.4 3.6 3 104.4 1.99 1 104.5 4.22 4 104.6 7.69 7 104.7 12.83 12 104.8 18.47 18 104.9 21.93 21 105.0 22.69 22 105.1 23.16 23 105.2 23.9 23 105.3 21.54 21 105.4 14.2 14 105.5 5.47 5 105.6 0.49 0 106.4 2.07 2 106.5 3.83 3 106.6 7.17 7 106.7 12.99 12 106.8 21.14 21 106.9 30.1 30 107.0 37.79 37 107.1 42.05 42 107.2 40.88 40 107.3 33.56 33 107.4 22.02 21 107.5 10.4 10 107.6 2.49 2 108.2 0.57 0 108.3 2.03 2 108.4 5.1 5 108.5 10.19 10 108.6 19.21 19 108.7 35.33 35 108.8 58.76 58 108.9 82.87 82 109.0 97.99 97 109.1 99.99 99 109.2 91.98 91 109.3 77.28 77 109.4 55.89 55 109.5 30.28 30 109.6 8.57 8 109.7 0.51 0 110.5 1.68 1 110.6 3.63 3 110.7 5.68 5 110.8 6.53 6 110.9 5.68 5 118.3 0.96 0 118.4 2.69 2 118.5 6.14 6 118.6 11.2 11 118.7 17.65 17 118.8 24.82 24 118.9 30.76 30 119.0 32.69 32 119.1 29.64 29 119.2 23.98 23 119.3 18.6 18 119.4 13.66 13 119.5 8.07 8 119.6 2.7 2 120.2 0.53 0 120.3 1.47 1 120.4 6.15 6 120.5 15.41 15 120.6 26.72 26 120.7 39.57 39 120.8 56.07 56 120.9 75.65 75 121.0 91.48 91 121.1 96.48 96 121.2 91.12 91 121.3 80.13 80 121.4 64.24 64 121.5 42.03 41 121.6 18.39 18 121.7 2.77 2 122.3 1.11 1 122.4 3.16 3 122.5 6.6 6 122.6 10.95 10 122.7 15.61 15 122.8 20.4 20 122.9 26.08 26 123.0 32.95 32 123.1 38.33 38 123.2 37.63 37 123.3 29.35 29 123.4 17.45 17 123.5 7.4 7 123.6 2.32 2 124.6 1.1 1 124.7 2.56 2 124.8 5.19 5 124.9 8.58 8 125.0 12.1 12 125.1 14.58 14 125.2 14.4 14 125.3 10.92 10 125.4 5.75 5 125.5 1.81 1 130.5 1.14 1 130.6 2.59 2 130.7 5.73 5 130.8 9.43 9 130.9 11.57 11 131.0 11.52 11 131.1 11.58 11 131.2 14.04 14 131.3 17.15 17 131.4 16.69 16 131.5 11.39 11 131.6 4.66 4 132.3 0.96 0 132.4 3.09 3 132.5 7.07 7 132.6 11.66 11 132.7 15.67 15 132.8 19.55 19 132.9 24.77 24 133.0 31.51 31 133.1 37.36 37 133.2 38.47 38 133.3 32.58 32 133.4 21.42 21 133.5 9.85 9 133.6 2.17 2 134.3 1.06 1 134.4 2.36 2 134.5 4.74 4 134.6 8.89 8 134.7 15.97 15 134.8 25.65 25 134.9 34.39 34 135.0 38.36 38 135.1 38.04 38 135.2 36.77 36 135.3 34.6 34 135.4 27.94 27 135.5 16.26 16 135.6 4.85 4 136.5 1.87 1 136.6 4.04 4 136.7 6.93 6 136.8 9.85 9 136.9 11.79 11 137.0 12.17 12 137.1 11.57 11 137.2 10.96 10 137.3 10.22 10 137.4 8.2 8 137.5 4.82 4 137.6 1.64 1 138.4 2.1 2 138.5 3.93 3 138.6 5.95 5 138.7 7.99 7 138.8 10.72 10 138.9 15.59 15 139.0 22.84 22 139.1 29.81 29 139.2 32.55 32 139.3 29.06 29 139.4 20.63 20 139.5 10.65 10 139.6 2.85 2 142.7 1.84 1 142.8 3.77 3 142.9 5.83 5 143.0 6.82 6 143.1 6.26 6 143.2 4.8 4 143.3 3.36 3 144.4 0.6 0 144.5 2.28 2 144.6 6.72 6 144.7 12.82 12 144.8 18.22 18 144.9 22.43 22 145.0 27.19 27 145.1 32.81 32 145.2 36.61 36 145.3 35.56 35 145.4 28.75 28 145.5 17.93 17 145.6 7.09 7 145.7 0.75 0 146.3 1.36 1 146.4 4.33 4 146.5 8.01 8 146.6 11.61 11 146.7 16.62 16 146.8 26.45 26 146.9 41.52 41 147.0 55.58 55 147.1 60.79 60 147.2 56.17 56 147.3 46.92 46 147.4 36.42 36 147.5 24.12 24 147.6 11.14 11 147.7 2.4 2 148.4 0.57 0 148.5 1.83 1 148.6 6.04 6 148.7 12.45 12 148.8 19.74 19 148.9 26.84 26 149.0 32.88 32 149.1 36.98 36 149.2 38.97 38 149.3 38.64 38 149.4 34.04 34 149.5 23.61 23 149.6 10.57 10 149.7 1.31 1 150.6 1.33 1 150.7 3.96 3 150.8 7.84 7 150.9 11.11 11 151.0 11.95 11 151.1 10.86 10 151.2 10.23 10 151.3 10.82 10 151.4 10.49 10 151.5 7.42 7 151.6 3.1 3 156.6 1.5 1 156.7 3.94 3 156.8 6.39 6 156.9 7.88 7 157.0 9.17 9 157.1 11.23 11 157.2 12.65 12 157.3 10.99 10 157.4 6.49 6 157.5 2.16 2 158.3 0.97 0 158.4 2.42 2 158.5 5.28 5 158.6 9.47 9 158.7 14.75 14 158.8 20.68 20 158.9 26.33 26 159.0 30.64 30 159.1 33.51 33 159.2 35.13 35 159.3 33.74 33 159.4 26.56 26 159.5 14.64 14 159.6 3.79 3 160.4 0.18 0 160.5 1.21 1 160.6 5.0 4 160.7 10.9 10 160.8 16.9 16 160.9 20.77 20 161.0 21.74 21 161.1 20.89 20 161.2 19.5 19 161.3 17.23 17 161.4 12.95 12 161.5 7.22 7 161.6 2.43 2 162.8 3.42 3 162.9 6.26 6 163.0 12.08 12 163.1 17.4 17 163.2 17.64 17 163.3 12.59 12 163.4 6.42 6 163.5 2.67 2 164.7 4.48 4 164.8 6.97 6 164.9 12.67 12 165.0 18.73 18 165.1 20.81 20 165.2 17.89 17 165.3 12.67 12 165.4 7.78 7 165.5 3.87 3 170.4 0.59 0 170.5 2.16 2 170.6 5.08 5 170.7 8.26 8 170.8 10.43 10 170.9 11.52 11 171.0 12.27 12 171.1 12.66 12 171.2 11.84 11 171.3 9.38 9 171.4 6.0 5 171.5 2.88 2 172.5 2.13 2 172.6 3.44 3 172.7 5.69 5 172.8 10.78 10 172.9 18.97 18 173.0 27.87 27 173.1 34.06 34 173.2 35.91 35 173.3 32.97 32 173.4 24.97 24 173.5 13.76 13 173.6 4.08 4 174.6 1.89 1 174.7 3.77 3 174.8 6.4 6 174.9 9.53 9 175.0 12.15 12 175.1 13.04 13 175.2 12.07 12 175.3 9.95 9 175.4 7.15 7 175.5 3.94 3 177.0 4.13 4 177.1 5.0 4 177.2 7.49 7 177.3 10.83 10 177.4 12.07 12 177.5 9.41 9 177.6 4.59 4 184.7 2.74 2 184.8 4.66 4 184.9 8.04 8 185.0 12.75 12 185.1 17.0 16 185.2 17.87 17 185.3 14.16 14 185.4 7.93 7 185.5 2.63 2 186.7 1.94 1 186.8 3.9 3 186.9 5.67 5 187.0 6.31 6 187.1 5.79 5 187.2 4.64 4 187.3 3.31 3 188.6 1.09 1 188.7 2.99 2 188.8 6.57 6 188.9 10.11 10 189.0 11.37 11 189.1 10.54 10 189.2 9.76 9 189.3 9.51 9 189.4 7.98 7 189.5 4.51 4 190.5 1.41 1 190.6 2.73 2 190.7 5.12 5 190.8 9.96 9 190.9 19.17 19 191.0 31.59 31 191.1 41.1 41 191.2 41.42 41 191.3 32.58 32 191.4 20.13 20 191.5 9.38 9 191.6 2.47 2 192.9 2.41 2 193.0 4.28 4 193.1 6.28 6 193.2 6.87 6 193.3 5.63 5 193.4 3.47 3 198.5 2.56 2 198.6 4.17 4 198.7 7.32 7 198.8 12.65 12 198.9 19.22 19 199.0 25.24 25 199.1 29.41 29 199.2 30.31 30 199.3 26.03 26 199.4 16.76 16 199.5 6.62 6 199.6 0.57 0 202.5 1.25 1 202.6 2.92 2 202.7 5.31 5 202.8 7.71 7 202.9 9.48 9 203.0 10.74 10 203.1 11.79 11 203.2 12.03 12 203.3 10.34 10 203.4 6.78 6 203.5 2.98 2 212.7 2.62 2 212.8 5.25 5 212.9 8.65 8 213.0 10.08 10 213.1 9.58 9 213.2 9.69 9 213.3 10.58 10 213.4 9.44 9 213.5 5.41 5 213.6 1.32 1 214.5 2.12 2 214.6 3.66 3 214.7 5.58 5 214.8 7.33 7 214.9 8.6 8 215.0 9.78 9 215.1 11.34 11 215.2 12.57 12 215.3 11.94 11 215.4 8.94 8 215.5 4.86 4 215.6 1.59 1 216.8 1.51 1 216.9 3.36 3 217.0 6.14 6 217.1 8.01 8 217.2 7.33 7 217.3 4.51 4 226.7 3.11 3 226.8 4.19 4 226.9 5.5 5 227.0 8.38 8 227.1 13.36 13 227.2 17.72 17 227.3 17.41 17 227.4 12.04 12 227.5 5.5 5 227.6 1.9 1 228.7 1.39 1 228.8 3.0 2 228.9 5.09 5 229.0 6.99 6 229.1 8.34 8 229.2 9.04 9 229.3 8.53 8 229.4 6.25 6 229.5 2.97 2 241.0 2.37 2 241.1 5.15 5 241.2 8.07 8 241.3 9.0 8 241.4 7.12 7 241.5 3.82 3 244.8 1.48 1 244.9 3.42 3 245.0 5.68 5 245.1 6.49 6 245.2 5.36 5 245.3 3.49 3 254.3 0.8 0 254.4 2.4 2 254.5 5.72 5 254.6 9.58 9 254.7 13.81 13 254.8 20.89 20 254.9 34.53 34 255.0 54.57 54 255.1 73.83 73 255.2 83.07 82 255.3 79.19 79 255.4 65.69 65 255.5 46.58 46 255.6 25.19 25 255.7 7.15 7 255.8 0.09 0 258.9 1.76 1 259.0 3.61 3 259.1 6.19 6 259.2 8.67 8 259.3 9.79 9 259.4 8.62 8 259.5 5.57 5 259.6 2.35 2 272.6 2.33 2 272.7 3.91 3 272.8 7.15 7 272.9 13.26 13 273.0 22.65 22 273.1 32.28 32 273.2 37.29 37 273.3 35.52 35 273.4 28.53 28 273.5 18.8 18 273.6 8.75 8 273.7 1.59 1 282.7 0.94 0 282.8 2.64 2 282.9 6.02 6 283.0 10.5 10 283.1 15.23 15 283.2 19.19 19 283.3 20.46 20 283.4 17.27 17 283.5 10.52 10 283.6 3.9 3 300.8 2.8 2 300.9 4.1 4 301.0 6.1 6 301.1 9.36 9 301.2 12.48 12 301.3 12.72 12 301.4 9.26 9 301.5 4.48 4 //