ACCESSION: MSBNK-RIKEN_NPDepo-NGA00045
RECORD_TITLE: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-0900000000-bffb579d1c0c7a989678
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  68.5 1.13 1
  68.6 2.8 2
  68.7 5.03 5
  68.8 7.0 6
  68.9 7.9 7
  69.0 7.42 7
  69.1 5.83 5
  69.2 3.75 3
  80.7 1.96 1
  80.8 4.64 4
  80.9 7.72 7
  81.0 9.28 9
  81.1 8.11 8
  81.2 5.01 5
  81.3 1.97 1
  104.9 1.51 1
  105.0 3.12 3
  105.1 4.78 4
  105.2 5.25 5
  105.3 4.06 4
  106.8 4.46 4
  106.9 6.03 6
  107.0 8.06 8
  107.1 9.38 9
  107.2 8.57 8
  107.3 5.63 5
  107.4 2.27 2
  108.9 2.27 2
  109.0 4.08 4
  109.1 6.15 6
  109.2 7.2 7
  109.3 6.2 6
  109.4 3.59 3
  118.6 1.25 1
  118.7 3.59 3
  118.8 6.4 6
  118.9 7.95 7
  119.0 7.36 7
  119.1 5.43 5
  119.2 3.5 3
  120.8 2.91 2
  120.9 4.28 4
  121.0 5.75 5
  121.1 6.3 6
  121.2 5.24 5
  121.3 3.11 3
  132.4 2.61 2
  132.5 4.26 4
  132.6 7.41 7
  132.7 13.21 13
  132.8 21.54 21
  132.9 29.69 29
  133.0 34.32 34
  133.1 36.02 35
  133.2 37.85 37
  133.3 38.14 38
  133.4 31.07 31
  133.5 16.58 16
  133.6 3.17 3
  148.6 1.54 1
  148.7 3.73 3
  148.8 8.74 8
  148.9 16.72 16
  149.0 25.82 25
  149.1 32.54 32
  149.2 33.54 33
  149.3 27.76 27
  149.4 17.46 17
  149.5 7.39 7
  149.6 1.19 1
  158.6 1.78 1
  158.7 4.06 4
  158.8 7.77 7
  158.9 12.04 12
  159.0 14.79 14
  159.1 14.08 14
  159.2 10.16 10
  159.3 5.46 5
  159.4 2.09 2
  162.6 2.47 2
  162.7 3.79 3
  162.8 5.92 5
  162.9 8.47 8
  163.0 10.27 10
  163.1 10.05 10
  163.2 7.59 7
  163.3 4.08 4
  172.7 2.75 2
  172.8 4.77 4
  172.9 8.14 8
  173.0 11.87 11
  173.1 14.3 14
  173.2 13.76 13
  173.3 10.04 10
  173.4 5.03 5
  173.5 1.28 1
  180.1 1.67 1
  180.2 3.24 3
  180.3 5.68 5
  180.4 7.51 7
  180.5 7.82 7
  180.6 9.6 9
  180.7 18.91 18
  180.8 38.79 38
  180.9 64.87 64
  181.0 87.89 87
  181.1 99.98 99
  181.2 97.47 97
  181.3 80.1 80
  181.4 51.88 51
  181.5 22.55 22
  181.6 3.1 3
  182.7 0.99 0
  182.8 2.68 2
  182.9 5.37 5
  183.0 7.59 7
  183.1 7.79 7
  183.2 6.0 5
  183.3 3.66 3
  186.5 1.15 1
  186.6 2.37 2
  186.7 5.91 5
  186.8 11.14 11
  186.9 15.45 15
  187.0 16.43 16
  187.1 14.03 14
  187.2 9.9 9
  187.3 5.54 5
  187.4 2.01 2
  196.8 3.42 3
  196.9 5.35 5
  197.0 7.0 6
  197.1 7.77 7
  197.2 7.22 7
  197.3 5.35 5
  197.4 2.94 2
  198.6 1.31 1
  198.7 2.9 2
  198.8 5.5 5
  198.9 8.15 8
  199.0 9.11 9
  199.1 7.68 7
  199.2 5.1 5
  199.3 3.08 3
  238.8 4.36 4
  238.9 6.88 6
  239.0 9.85 9
  239.1 11.88 11
  239.2 11.38 11
  239.3 8.09 8
  239.4 3.81 3
  258.8 1.93 1
  258.9 4.6 4
  259.0 7.39 7
  259.1 8.39 8
  259.2 6.99 6
  259.3 4.55 4
  298.8 2.49 2
  298.9 3.91 3
  299.0 5.47 5
  299.1 6.62 6
  299.2 7.07 7
  299.3 6.51 6
  299.4 4.79 4
  299.5 2.47 2
  304.7 2.13 2
  304.8 3.83 3
  304.9 5.5 5
  305.0 6.38 6
  305.1 6.33 6
  305.2 5.8 5
  305.3 5.18 5
  305.4 4.35 4
  305.5 3.12 3
  316.6 0.75 0
  316.7 2.68 2
  316.8 5.43 5
  316.9 7.42 7
  317.0 7.63 7
  317.1 6.8 6
  317.2 6.08 6
  317.3 5.45 5
  317.4 4.15 4
//