MassBank Record: NGA02323



 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02323
RECORD_TITLE: 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-014i-0039000000-e3b239b6e62b8fc148de PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 254.7 1.47 1 254.8 2.66 2 254.9 5.34 5 255.0 8.93 8 255.1 11.99 11 255.2 13.51 13 255.3 13.43 13 255.4 11.83 11 255.5 8.58 8 255.6 4.38 4 255.7 0.93 0 272.5 0.9 0 272.6 2.11 2 272.7 4.3 4 272.8 7.94 7 272.9 12.88 12 273.0 18.44 18 273.1 23.85 23 273.2 27.97 27 273.3 29.04 29 273.4 25.61 25 273.5 18.11 18 273.6 9.2 9 273.7 2.29 2 300.7 2.49 2 300.8 4.28 4 300.9 7.91 7 301.0 12.47 12 301.1 15.95 15 301.2 17.24 17 301.3 16.7 16 301.4 14.79 14 301.5 11.23 11 301.6 6.36 6 301.7 1.91 1 318.4 1.42 1 318.5 3.13 3 318.6 5.62 5 318.7 10.71 10 318.8 21.26 21 318.9 38.26 38 319.0 58.98 58 319.1 78.61 78 319.2 93.26 93 319.3 100.0 99 319.4 94.58 94 319.5 73.7 73 319.6 42.09 42 319.7 13.03 13 319.8 0.0 0 //