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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-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 T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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$LINK: INCHIKEY KFVUFODCZDRVSS-XCDUIVLNSA-N
CH$LINK: PUBCHEM CID:42601320

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
//

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