ACCESSION: MSBNK-RIKEN_NPDepo-CB000413
RECORD_TITLE: 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0017009000-5191cd85cbf6db03743d
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
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