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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00934

13-Episclareol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00934
RECORD_TITLE: 13-Episclareol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-001i-0009000000-9cb4e9cc1eb5e47705e1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  330.4 3.03 3
  330.5 3.95 3
  330.6 5.87 5
  330.7 9.39 9
  330.8 15.69 15
  330.9 27.71 27
  331.0 47.54 47
  331.1 71.15 71
  331.2 90.29 90
  331.3 100.0 99
  331.4 98.95 98
  331.5 84.51 84
  331.6 56.28 56
  331.7 23.8 23
  331.8 2.41 2
//

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