ACCESSION: MSBNK-RIKEN_NPDepo-NGA00933
RECORD_TITLE: 13-Episclareol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Labdane diterpenoids, Sclareol diterpenoids

CH$NAME: 13-Episclareol
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₃₆O₂
CH$EXACT_MASS: 308.5087
CH$SMILES: C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O
CH$IUPAC: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18+,19+,20-/m1/s1
CH$LINK: CAS 4630-08-4
CH$LINK: CHEMSPIDER 5442566
CH$LINK: INCHIKEY XVULBTBTFGYVRC-FFADBYAMSA-N
CH$LINK: PUBCHEM CID:73114

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+Na]+

PK$SPLASH: splash10-001i-0009000000-0f1e1583c8f8ad161dff
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  330.6 1.99 1
  330.7 7.25 7
  330.8 26.97 26
  330.9 56.14 56
  331.0 74.23 74
  331.1 71.94 71
  331.2 68.39 68
  331.3 82.28 82
  331.4 98.64 98
  331.5 88.5 88
  331.6 51.49 51
  331.7 15.55 15
  331.8 0.8 0
//