ACCESSION: MSBNK-RIKEN_NPDepo-NGA00046
RECORD_TITLE: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00m0-0946000000-d753372bf7526eb37e6f
PK$NUM_PEAK: 468
PK$PEAK: m/z int. rel.int.
  118.6 1.8 1
  118.7 3.86 3
  118.8 6.04 6
  118.9 6.81 6
  119.0 5.55 5
  119.1 3.25 3
  132.3 2.71 2
  132.4 4.15 4
  132.5 5.27 5
  132.6 7.69 7
  132.7 14.93 14
  132.8 28.59 28
  132.9 44.47 44
  133.0 55.67 55
  133.1 59.63 59
  133.2 58.04 57
  133.3 50.64 50
  133.4 35.55 35
  133.5 16.46 16
  133.6 2.22 2
  140.5 2.04 2
  140.6 4.37 4
  140.7 6.79 6
  140.8 7.51 7
  140.9 6.1 6
  146.5 1.25 1
  146.6 2.93 2
  146.7 5.31 5
  146.8 6.83 6
  146.9 6.18 6
  147.0 4.0 3
  148.5 3.99 3
  148.6 5.59 5
  148.7 10.06 10
  148.8 19.03 19
  148.9 31.8 31
  149.0 44.36 44
  149.1 50.29 50
  149.2 45.54 45
  149.3 32.72 32
  149.4 18.6 18
  149.5 8.4 8
  149.6 2.37 2
  158.4 0.49 0
  158.5 2.48 2
  158.6 6.69 6
  158.7 12.38 12
  158.8 16.98 16
  158.9 19.17 19
  159.0 19.8 19
  159.1 19.43 19
  159.2 16.77 16
  159.3 11.22 11
  159.4 5.03 5
  159.5 1.1 1
  166.6 1.83 1
  166.7 3.59 3
  166.8 5.73 5
  166.9 7.0 6
  167.0 6.46 6
  167.1 4.48 4
  172.6 3.56 3
  172.7 5.87 5
  172.8 12.26 12
  172.9 21.52 21
  173.0 29.04 29
  173.1 30.27 30
  173.2 24.22 24
  173.3 14.33 14
  173.4 5.69 5
  173.5 1.41 1
  174.8 1.59 1
  174.9 2.98 2
  175.0 5.09 5
  175.1 7.41 7
  175.2 9.02 9
  175.3 8.8 8
  175.4 6.41 6
  175.5 3.09 3
  178.5 1.4 1
  178.6 2.9 2
  178.7 5.29 5
  178.8 7.92 7
  178.9 9.54 9
  179.0 9.16 9
  179.1 6.92 6
  179.2 4.02 4
  180.2 1.79 1
  180.3 3.96 3
  180.4 6.94 6
  180.5 10.29 10
  180.6 14.78 14
  180.7 23.25 23
  180.8 38.42 38
  180.9 59.66 59
  181.0 81.8 81
  181.1 97.47 97
  181.2 99.99 99
  181.3 85.49 85
  181.4 56.58 56
  181.5 24.48 24
  181.6 3.18 3
  186.5 1.57 1
  186.6 3.9 3
  186.7 6.88 6
  186.8 9.88 9
  186.9 14.68 14
  187.0 23.5 23
  187.1 33.54 33
  187.2 37.25 37
  187.3 30.4 30
  187.4 17.24 17
  187.5 5.93 5
  187.6 0.64 0
  198.5 0.88 0
  198.6 2.37 2
  198.7 5.02 5
  198.8 7.57 7
  198.9 8.57 8
  199.0 8.05 8
  199.1 7.11 7
  199.2 6.11 6
  199.3 4.58 4
  199.4 2.6 2
  204.7 1.44 1
  204.8 2.88 2
  204.9 5.15 5
  205.0 7.66 7
  205.1 9.15 9
  205.2 8.45 8
  205.3 5.78 5
  205.4 2.71 2
  216.5 2.46 2
  216.6 3.96 3
  216.7 5.38 5
  216.8 5.76 5
  216.9 4.88 4
  217.0 3.61 3
  217.1 2.77 2
  217.2 2.28 2
  217.3 1.68 1
  217.4 1.05 1
  217.5 0.72 0
  217.6 0.68 0
  217.7 0.69 0
  217.8 0.66 0
  217.9 0.66 0
  218.0 0.72 0
  218.1 0.78 0
  218.2 0.81 0
  218.3 0.77 0
  218.4 0.71 0
  218.5 0.7 0
  218.6 0.73 0
  218.7 0.78 0
  218.8 0.8 0
  218.9 0.77 0
  219.0 0.75 0
  219.1 0.77 0
  219.2 0.81 0
  219.3 0.84 0
  219.4 0.84 0
  219.5 0.8 0
  219.6 0.74 0
  219.7 0.68 0
  219.8 0.69 0
  219.9 0.76 0
  220.0 0.82 0
  220.1 0.82 0
  220.2 0.76 0
  220.3 0.68 0
  220.4 0.63 0
  220.5 0.67 0
  220.6 0.77 0
  220.7 0.86 0
  220.8 0.88 0
  220.9 0.83 0
  221.0 0.77 0
  221.1 0.76 0
  221.2 0.83 0
  221.3 0.9 0
  221.4 0.91 0
  221.5 0.81 0
  221.6 0.7 0
  221.7 0.65 0
  221.8 0.7 0
  221.9 0.78 0
  222.0 0.8 0
  222.1 0.74 0
  222.2 0.67 0
  222.3 0.64 0
  222.4 0.69 0
  222.5 0.82 0
  222.6 0.93 0
  222.7 0.95 0
  222.8 0.86 0
  222.9 0.74 0
  223.0 0.7 0
  223.1 0.77 0
  223.2 0.87 0
  223.3 0.89 0
  223.4 0.81 0
  223.5 0.69 0
  223.6 0.62 0
  223.7 0.67 0
  223.8 0.81 0
  223.9 0.92 0
  224.0 0.91 0
  224.1 0.79 0
  224.2 0.67 0
  224.3 0.66 0
  224.4 0.79 0
  224.5 0.94 0
  224.6 0.97 0
  224.7 0.87 0
  224.8 0.72 0
  224.9 0.65 0
  225.0 0.69 0
  225.1 0.77 0
  225.2 0.81 0
  225.3 0.79 0
  225.4 0.74 0
  225.5 0.71 0
  225.6 0.72 0
  225.7 0.76 0
  225.8 0.77 0
  225.9 0.73 0
  226.0 0.68 0
  226.1 0.65 0
  226.2 0.66 0
  226.3 0.71 0
  226.4 0.76 0
  226.5 0.79 0
  226.6 0.81 0
  226.7 0.83 0
  226.8 0.85 0
  226.9 0.87 0
  227.0 0.86 0
  227.1 0.83 0
  227.2 0.78 0
  227.3 0.72 0
  227.4 0.67 0
  227.5 0.7 0
  227.6 0.81 0
  227.7 0.9 0
  227.8 0.88 0
  227.9 0.77 0
  228.0 0.7 0
  228.1 0.71 0
  228.2 0.77 0
  228.3 0.8 0
  228.4 0.79 0
  228.5 0.76 0
  228.6 0.72 0
  228.7 0.7 0
  228.8 0.81 0
  228.9 1.15 1
  229.0 1.68 1
  229.1 2.08 2
  229.2 2.04 2
  229.3 1.59 1
  229.4 1.04 1
  229.5 0.72 0
  229.6 0.67 0
  229.7 0.73 0
  229.8 0.73 0
  229.9 0.68 0
  230.0 0.65 0
  230.1 0.69 0
  230.2 0.77 0
  230.3 0.83 0
  230.4 0.82 0
  230.5 0.76 0
  230.6 0.7 0
  230.7 0.69 0
  230.8 0.74 0
  230.9 0.82 0
  231.0 0.86 0
  231.1 0.84 0
  231.2 0.81 0
  231.3 0.8 0
  231.4 0.84 0
  231.5 0.88 0
  231.6 0.86 0
  231.7 0.77 0
  231.8 0.68 0
  231.9 0.65 0
  232.0 0.69 0
  232.1 0.78 0
  232.2 0.81 0
  232.3 0.77 0
  232.4 0.69 0
  232.5 0.65 0
  232.6 0.71 0
  232.7 0.84 0
  232.8 0.93 0
  232.9 0.9 0
  233.0 0.81 0
  233.1 0.77 0
  233.2 0.82 0
  233.3 0.92 0
  233.4 0.97 0
  233.5 0.93 0
  233.6 0.82 0
  233.7 0.71 0
  233.8 0.64 0
  233.9 0.65 0
  234.0 0.71 0
  234.1 0.78 0
  234.2 0.81 0
  234.3 0.78 0
  234.4 0.71 0
  234.5 0.69 0
  234.6 0.72 0
  234.7 0.8 0
  234.8 0.85 0
  234.9 0.85 0
  235.0 0.8 0
  235.1 0.77 0
  235.2 0.77 0
  235.3 0.8 0
  235.4 0.82 0
  235.5 0.79 0
  235.6 0.73 0
  235.7 0.66 0
  235.8 0.66 0
  235.9 0.71 0
  236.0 0.75 0
  236.1 0.76 0
  236.2 0.77 0
  236.3 0.88 0
  236.4 1.05 1
  236.5 1.13 1
  236.6 1.09 1
  236.7 1.05 1
  236.8 1.24 1
  236.9 1.77 1
  237.0 2.46 2
  237.1 2.86 2
  237.2 2.57 2
  237.3 1.74 1
  237.4 0.96 0
  237.5 0.6 0
  237.6 0.55 0
  237.7 0.59 0
  237.8 0.62 0
  237.9 0.68 0
  238.0 0.83 0
  238.1 1.13 1
  238.2 1.58 1
  238.3 2.21 2
  238.4 2.96 2
  238.5 3.38 3
  238.6 3.35 3
  238.7 4.88 4
  238.8 11.78 11
  238.9 24.95 24
  239.0 38.31 38
  239.1 43.22 43
  239.2 36.97 36
  239.3 24.53 24
  239.4 12.43 12
  239.5 4.67 4
  252.8 2.97 2
  252.9 4.33 4
  253.0 6.39 6
  253.1 8.72 8
  253.2 10.09 10
  253.3 9.21 9
  253.4 6.18 6
  253.5 2.73 2
  258.7 1.94 1
  258.8 4.37 4
  258.9 8.8 8
  259.0 13.26 13
  259.1 15.06 15
  259.2 13.54 13
  259.3 10.23 10
  259.4 6.58 6
  259.5 3.49 3
  276.4 1.94 1
  276.5 3.88 3
  276.6 5.86 5
  276.7 6.55 6
  276.8 6.29 6
  276.9 8.12 8
  277.0 15.21 15
  277.1 26.34 26
  277.2 34.97 34
  277.3 34.5 34
  277.4 24.77 24
  277.5 12.11 12
  277.6 3.4 3
  280.7 1.74 1
  280.8 5.21 5
  280.9 11.16 11
  281.0 17.37 17
  281.1 20.22 20
  281.2 17.36 17
  281.3 10.32 10
  281.4 3.5 3
  298.5 1.38 1
  298.6 4.18 4
  298.7 9.02 9
  298.8 15.1 15
  298.9 20.43 20
  299.0 24.13 24
  299.1 26.91 26
  299.2 29.22 29
  299.3 29.06 29
  299.4 23.69 23
  299.5 13.95 13
  299.6 4.92 4
  304.3 2.15 2
  304.4 3.49 3
  304.5 4.7 4
  304.6 5.39 5
  304.7 6.45 6
  304.8 10.46 10
  304.9 19.97 19
  305.0 34.06 34
  305.1 47.13 47
  305.2 51.95 51
  305.3 44.67 44
  305.4 28.27 28
  305.5 11.13 11
  305.6 1.8 1
  316.2 1.33 1
  316.3 2.57 2
  316.4 4.89 4
  316.5 7.61 7
  316.6 10.08 10
  316.7 15.12 15
  316.8 27.89 27
  316.9 46.73 46
  317.0 64.19 64
  317.1 75.8 75
  317.2 83.22 83
  317.3 84.73 84
  317.4 72.66 72
  317.5 46.11 46
  317.6 17.62 17
  317.7 1.9 1
  334.3 1.54 1
  334.4 3.08 3
  334.5 7.24 7
  334.6 14.03 14
  334.7 22.21 22
  334.8 32.02 31
  334.9 45.95 45
  335.0 64.07 64
  335.1 80.53 80
  335.2 86.84 86
  335.3 78.06 77
  335.4 56.14 56
  335.5 29.54 29
  335.6 8.73 8
  335.7 0.51 0
  369.8 0.49 0
  369.9 1.93 1
  370.0 5.84 5
  370.1 11.46 11
  370.2 15.97 15
  370.3 17.16 17
  370.4 14.88 14
  370.5 10.37 10
  370.6 5.51 5
  370.7 1.75 1
//