ACCESSION: MSBNK-RIKEN_NPDepo-NGA00047
RECORD_TITLE: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000i-0219000000-138c244b2431e6cec1fc
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  132.6 2.15 2
  132.7 4.62 4
  132.8 7.86 7
  132.9 10.42 10
  133.0 11.24 11
  133.1 10.55 10
  133.2 9.01 9
  133.3 6.81 6
  133.4 4.19 4
  148.6 1.59 1
  148.7 3.66 3
  148.8 6.58 6
  148.9 9.78 9
  149.0 12.63 12
  149.1 14.19 14
  149.2 13.51 13
  149.3 10.48 10
  149.4 6.25 6
  149.5 2.52 2
  172.7 2.34 2
  172.8 3.81 3
  172.9 5.36 5
  173.0 6.2 6
  173.1 5.88 5
  173.2 4.63 4
  173.3 3.07 3
  180.5 1.54 1
  180.6 3.73 3
  180.7 7.4 7
  180.8 12.49 12
  180.9 17.61 17
  181.0 20.8 20
  181.1 21.76 21
  181.2 21.55 21
  181.3 19.97 19
  181.4 15.46 15
  181.5 8.47 8
  181.6 2.29 2
  186.6 3.05 3
  186.7 4.39 4
  186.8 5.9 5
  186.9 8.3 8
  187.0 11.64 11
  187.1 14.04 14
  187.2 13.16 13
  187.3 9.09 9
  187.4 4.48 4
  238.6 1.01 1
  238.7 3.29 3
  238.8 6.67 6
  238.9 9.69 9
  239.0 11.1 11
  239.1 11.13 11
  239.2 10.46 10
  239.3 8.78 8
  239.4 5.7 5
  239.5 2.35 2
  276.6 1.1 1
  276.7 2.8 2
  276.8 5.51 5
  276.9 8.89 8
  277.0 11.85 11
  277.1 12.83 12
  277.2 11.13 11
  277.3 7.77 7
  277.4 4.42 4
  277.5 2.25 2
  298.8 3.02 3
  298.9 5.36 5
  299.0 9.47 9
  299.1 13.92 13
  299.2 16.47 16
  299.3 15.9 15
  299.4 12.6 12
  299.5 7.86 7
  299.6 3.51 3
  304.7 2.62 2
  304.8 3.78 3
  304.9 7.1 7
  305.0 12.49 12
  305.1 17.95 17
  305.2 21.08 21
  305.3 20.65 20
  305.4 16.8 16
  305.5 10.71 10
  305.6 4.55 4
  316.3 1.6 1
  316.4 3.03 3
  316.5 4.83 4
  316.6 7.3 7
  316.7 11.34 11
  316.8 18.2 18
  316.9 27.97 27
  317.0 38.76 38
  317.1 48.23 48
  317.2 55.0 54
  317.3 56.75 56
  317.4 49.31 49
  317.5 32.06 32
  317.6 12.36 12
  317.7 0.33 0
  334.2 1.4 1
  334.3 2.92 2
  334.4 4.37 4
  334.5 5.08 5
  334.6 5.87 5
  334.7 10.3 10
  334.8 22.97 22
  334.9 44.69 44
  335.0 69.59 69
  335.1 89.56 89
  335.2 100.0 99
  335.3 98.13 98
  335.4 80.44 80
  335.5 49.0 48
  335.6 16.77 16
  335.7 0.27 0
  369.6 2.03 2
  369.7 4.63 4
  369.8 10.64 10
  369.9 20.34 20
  370.0 32.95 32
  370.1 46.69 46
  370.2 58.65 58
  370.3 64.03 63
  370.4 57.82 57
  370.5 40.08 40
  370.6 18.57 18
  370.7 3.91 3
//