MassBank Record: 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) \n

ACCESSION: NGA00934
RECORD_TITLE: 13-Episclareol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 308.50872000000004 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: PUBCHEM CID:5442566 CH$LINK: INCHIKEY XVULBTBTFGYVRC-FFADBYAMSA-N
AC$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 //