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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-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 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$SPLASH: splash10-014i-0039000000-e3b239b6e62b8fc148de
PK$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
//

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