MassBank Record: NGA02324



 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02324
RECORD_TITLE: 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014i-0009000000-a6bad6126c53080b395b PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 272.8 1.93 1 272.9 3.26 3 273.0 5.23 5 273.1 7.3 7 273.2 8.62 8 273.3 8.62 8 273.4 7.1 7 273.5 4.48 4 273.6 1.77 1 300.9 2.6 2 301.0 3.66 3 301.1 4.78 4 301.2 5.76 5 301.3 6.3 6 301.4 6.1 6 301.5 4.94 4 301.6 3.03 3 318.3 0.25 0 318.4 1.36 1 318.5 4.05 4 318.6 8.32 8 318.7 14.17 14 318.8 23.16 23 318.9 37.69 37 319.0 57.48 57 319.1 77.99 77 319.2 93.52 93 319.3 100.0 99 319.4 94.03 93 319.5 73.65 73 319.6 43.48 43 319.7 15.36 15 319.8 0.6 0 //