ACCESSION: MSBNK-RIKEN_NPDepo-NGA00048
RECORD_TITLE: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+NH4]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Labdane diterpenoids

CH$NAME: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.475
CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CC1(COC(=O)C1)CO2
CH$IUPAC: InChI=1S/C20H32O5/c1-13-4-5-14-17(2,10-21)15(22)6-7-18(14,3)20(13)9-19(12-25-20)8-16(23)24-11-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14?,15+,17+,18+,19?,20-/m1/s1
CH$LINK: INCHIKEY QHYFPLAXWXWDJP-GNQMFGHGSA-N
CH$LINK: PUBCHEM CID:16408478

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+NH4]+

PK$SPLASH: splash10-00di-0009000000-db17da110a5188b8c945
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  304.8 1.91 1
  304.9 3.25 3
  305.0 4.76 4
  305.1 6.12 6
  305.2 6.72 6
  305.3 6.04 6
  305.4 4.22 4
  305.5 2.09 2
  316.6 2.2 2
  316.7 3.81 3
  316.8 6.43 6
  316.9 10.28 10
  317.0 15.21 15
  317.1 20.32 20
  317.2 23.92 23
  317.3 24.25 24
  317.4 20.61 20
  317.5 14.08 14
  317.6 7.1 7
  317.7 2.06 2
  334.4 1.75 1
  334.5 3.95 3
  334.6 6.17 6
  334.7 7.19 7
  334.8 7.69 7
  334.9 10.95 10
  335.0 19.66 19
  335.1 32.19 32
  335.2 42.85 42
  335.3 45.82 45
  335.4 38.82 38
  335.5 24.65 24
  335.6 9.82 9
  335.7 0.54 0
  369.3 1.28 1
  369.4 3.15 3
  369.5 5.89 5
  369.6 8.36 8
  369.7 10.77 10
  369.8 16.86 16
  369.9 30.99 30
  370.0 52.5 52
  370.1 75.07 74
  370.2 92.08 91
  370.3 100.0 99
  370.4 96.2 96
  370.5 78.26 78
  370.6 49.05 49
  370.7 19.34 19
  370.8 0.87 0
//