MassBank Record: NGA02322



 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02322
RECORD_TITLE: 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-01b9-0896000000-6c18b9770cb3d5a8a9b2 PK$NUM_PEAK: 314 PK$PEAK: m/z int. rel.int. 58.4 0.96 0 58.5 2.25 2 58.6 4.34 4 58.7 6.89 6 58.8 9.46 9 58.9 11.65 11 59.0 12.91 12 59.1 12.44 12 59.2 9.89 9 59.3 6.06 6 59.4 2.52 2 94.5 1.27 1 94.6 2.58 2 94.7 4.87 4 94.8 8.06 8 94.9 10.97 10 95.0 12.29 12 95.1 12.06 12 95.2 11.0 10 95.3 9.15 9 95.4 6.22 6 95.5 2.91 2 108.5 2.12 2 108.6 3.54 3 108.7 5.61 5 108.8 8.97 8 108.9 13.57 13 109.0 17.73 17 109.1 19.61 19 109.2 19.08 19 109.3 17.18 17 109.4 14.09 14 109.5 9.39 9 109.6 4.08 4 120.4 1.94 1 120.5 3.04 3 120.6 3.73 3 120.7 5.01 5 120.8 8.25 8 120.9 12.87 12 121.0 16.65 16 121.1 18.26 18 121.2 17.87 17 121.3 15.47 15 121.4 10.77 10 121.5 5.06 5 121.6 0.95 0 122.6 0.84 0 122.7 2.17 2 122.8 5.14 5 122.9 8.71 8 123.0 11.56 11 123.1 13.07 13 123.2 13.02 13 123.3 10.86 10 123.4 6.67 6 123.5 2.31 2 132.6 0.58 0 132.7 2.08 2 132.8 4.31 4 132.9 6.6 6 133.0 8.34 8 133.1 9.19 9 133.2 8.89 8 133.3 7.24 7 133.4 4.58 4 133.5 1.96 1 134.6 1.2 1 134.7 3.3 3 134.8 6.7 6 134.9 10.03 10 135.0 11.48 11 135.1 10.9 10 135.2 9.61 9 135.3 8.2 8 135.4 6.04 6 135.5 3.07 3 138.6 2.21 2 138.7 3.55 3 138.8 6.82 6 138.9 11.82 11 139.0 16.0 15 139.1 16.61 16 139.2 13.49 13 139.3 8.74 8 139.4 4.44 4 139.5 1.49 1 144.5 0.93 0 144.6 2.33 2 144.7 4.27 4 144.8 6.19 6 144.9 7.46 7 145.0 7.84 7 145.1 7.75 7 145.2 7.55 7 145.3 6.85 6 145.4 5.02 5 145.5 2.45 2 146.5 2.09 2 146.6 3.2 3 146.7 5.08 5 146.8 7.73 7 146.9 10.29 10 147.0 12.08 12 147.1 13.29 13 147.2 13.95 13 147.3 13.25 13 147.4 10.52 10 147.5 6.46 6 147.6 2.64 2 148.6 1.97 1 148.7 3.61 3 148.8 5.72 5 148.9 7.8 7 149.0 9.26 9 149.1 9.71 9 149.2 9.16 9 149.3 7.78 7 149.4 5.78 5 149.5 3.42 3 158.6 1.34 1 158.7 3.3 3 158.8 5.9 5 158.9 8.21 8 159.0 9.4 9 159.1 9.53 9 159.2 9.26 9 159.3 8.73 8 159.4 7.27 7 159.5 4.62 4 159.6 1.83 1 162.6 0.97 0 162.7 2.3 2 162.8 3.76 3 162.9 4.58 4 163.0 4.5 4 163.1 4.28 4 163.2 4.71 4 163.3 5.26 5 163.4 4.64 4 163.5 2.72 2 164.4 1.27 1 164.5 2.42 2 164.6 4.28 4 164.7 7.21 7 164.8 10.94 10 164.9 14.63 14 165.0 17.69 17 165.1 19.86 19 165.2 20.86 20 165.3 20.17 20 165.4 17.11 17 165.5 11.56 11 165.6 5.14 5 165.7 0.7 0 172.7 2.41 2 172.8 4.59 4 172.9 7.11 7 173.0 8.27 8 173.1 7.6 7 173.2 6.1 6 173.3 4.59 4 173.4 3.06 3 176.5 1.07 1 176.6 2.69 2 176.7 4.68 4 176.8 6.17 6 176.9 6.8 6 177.0 6.98 6 177.1 7.23 7 177.2 7.63 7 177.3 7.65 7 177.4 6.56 6 177.5 4.22 4 177.6 1.65 1 190.5 1.84 1 190.6 3.43 3 190.7 5.71 5 190.8 9.35 9 190.9 13.59 13 191.0 17.17 17 191.1 19.76 19 191.2 21.5 21 191.3 21.29 21 191.4 17.37 17 191.5 10.3 10 191.6 3.44 3 192.6 1.1 1 192.7 2.47 2 192.8 4.68 4 192.9 6.8 6 193.0 7.76 7 193.1 7.73 7 193.2 7.74 7 193.3 7.79 7 193.4 6.61 6 193.5 3.88 3 198.8 2.77 2 198.9 4.01 4 199.0 5.83 5 199.1 7.63 7 199.2 8.58 8 199.3 8.01 8 199.4 5.8 5 199.5 2.79 2 202.7 0.83 0 202.8 2.1 2 202.9 4.0 3 203.0 5.86 5 203.1 6.88 6 203.2 6.48 6 203.3 4.74 4 203.4 2.56 2 212.9 2.61 2 213.0 4.37 4 213.1 6.09 6 213.2 6.64 6 213.3 5.65 5 213.4 3.76 3 214.8 2.1 2 214.9 3.7 3 215.0 6.08 6 215.1 8.22 8 215.2 9.06 9 215.3 8.43 8 215.4 6.75 6 215.5 4.45 4 215.6 2.14 2 230.9 1.69 1 231.0 3.51 3 231.1 5.05 5 231.2 5.36 5 231.3 4.35 4 231.4 2.84 2 254.4 0.88 0 254.5 2.77 2 254.6 6.26 6 254.7 11.26 11 254.8 19.15 19 254.9 32.32 32 255.0 50.44 50 255.1 67.84 67 255.2 77.65 77 255.3 77.65 77 255.4 69.38 69 255.5 53.7 53 255.6 32.25 32 255.7 11.56 11 255.8 0.32 0 258.9 3.07 3 259.0 5.32 5 259.1 8.35 8 259.2 10.32 10 259.3 10.04 10 259.4 7.73 7 259.5 4.48 4 259.6 1.64 1 272.4 1.1 1 272.5 4.23 4 272.6 9.27 9 272.7 15.84 15 272.8 26.02 25 272.9 42.96 42 273.0 64.91 64 273.1 83.74 83 273.2 92.02 91 273.3 89.27 89 273.4 78.4 78 273.5 60.14 60 273.6 35.95 35 273.7 12.83 12 273.8 0.17 0 282.5 1.51 1 282.6 2.89 2 282.7 5.1 5 282.8 9.03 9 282.9 14.76 14 283.0 20.34 20 283.1 23.49 23 283.2 24.17 24 283.3 23.35 23 283.4 20.21 20 283.5 13.49 13 283.6 5.3 5 283.7 0.35 0 300.4 0.36 0 300.5 1.42 1 300.6 4.63 4 300.7 11.15 11 300.8 20.61 20 300.9 31.62 31 301.0 42.64 42 301.1 52.51 52 301.2 59.67 59 301.3 61.02 60 301.4 52.78 52 301.5 35.0 34 301.6 14.64 14 301.7 1.23 1 318.4 1.34 1 318.5 2.75 2 318.6 5.68 5 318.7 12.1 12 318.8 24.02 23 318.9 41.59 41 319.0 62.8 62 319.1 83.46 83 319.2 97.56 97 319.3 100.0 99 319.4 89.29 89 319.5 67.41 67 319.6 39.56 39 319.7 14.24 14 319.8 0.37 0 //