ACCESSION: MSBNK-RIKEN_NPDepo-NGA02321
RECORD_TITLE: 16-Oxo-19-beyeranoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Beyerane diterpenoids

CH$NAME: 16-Oxo-19-beyeranoic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.4603
CH$SMILES: C[C@@]12CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(CC1=O)C2
CH$IUPAC: InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13?,14?,17-,18+,19+,20-/m0/s1
CH$LINK: INCHIKEY KFVUFODCZDRVSS-XCDUIVLNSA-N
CH$LINK: PUBCHEM CID:42601320

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+H]+

PK$SPLASH: splash10-0ab9-2910000000-68b4ece08f960f869636
PK$NUM_PEAK: 612
PK$PEAK: m/z int. rel.int.
  54.7 3.52 3
  54.8 4.61 4
  54.9 5.87 5
  55.0 6.95 6
  55.1 7.24 7
  55.2 6.41 6
  55.3 4.59 4
  55.4 2.4 2
  58.3 2.17 2
  58.4 4.2 4
  58.5 7.82 7
  58.6 13.18 13
  58.7 20.81 20
  58.8 30.56 30
  58.9 39.57 39
  59.0 44.54 44
  59.1 45.82 45
  59.2 45.25 45
  59.3 40.69 40
  59.4 28.88 28
  59.5 13.04 13
  59.6 1.63 1
  66.4 2.4 2
  66.5 4.35 4
  66.6 6.8 6
  66.7 9.61 9
  66.8 12.31 12
  66.9 14.22 14
  67.0 14.86 14
  67.1 14.04 14
  67.2 11.82 11
  67.3 8.57 8
  67.4 5.08 5
  67.5 2.52 2
  78.8 3.1 3
  78.9 5.23 5
  79.0 8.17 8
  79.1 10.36 10
  79.2 10.08 10
  79.3 7.25 7
  79.4 3.58 3
  80.3 1.59 1
  80.4 3.43 3
  80.5 6.19 6
  80.6 9.72 9
  80.7 15.02 15
  80.8 23.07 23
  80.9 31.75 31
  81.0 36.46 36
  81.1 34.95 34
  81.2 29.17 29
  81.3 21.79 21
  81.4 13.77 13
  81.5 6.12 6
  81.6 0.97 0
  82.3 0.9 0
  82.4 2.43 2
  82.5 4.63 4
  82.6 6.38 6
  82.7 6.76 6
  82.8 6.15 6
  82.9 5.8 5
  83.0 6.11 6
  83.1 6.16 6
  83.2 5.13 5
  83.3 3.4 3
  90.8 2.02 2
  90.9 4.73 4
  91.0 7.52 7
  91.1 8.23 8
  91.2 6.27 6
  91.3 3.29 3
  92.4 1.58 1
  92.5 4.56 4
  92.6 8.74 8
  92.7 13.68 13
  92.8 19.14 19
  92.9 24.95 24
  93.0 30.56 30
  93.1 34.26 34
  93.2 33.32 33
  93.3 26.34 26
  93.4 15.65 15
  93.5 5.98 5
  93.6 1.04 1
  94.2 1.46 1
  94.3 3.34 3
  94.4 7.22 7
  94.5 12.92 12
  94.6 18.45 18
  94.7 23.67 23
  94.8 31.78 31
  94.9 44.96 44
  95.0 59.2 59
  95.1 66.93 66
  95.2 64.35 64
  95.3 53.17 53
  95.4 36.84 36
  95.5 19.19 19
  95.6 5.56 5
  96.5 2.33 2
  96.6 3.5 3
  96.7 5.24 5
  96.8 7.73 7
  96.9 10.32 10
  97.0 11.62 11
  97.1 10.9 10
  97.2 8.69 8
  97.3 6.06 6
  97.4 3.6 3
  104.4 1.99 1
  104.5 4.22 4
  104.6 7.69 7
  104.7 12.83 12
  104.8 18.47 18
  104.9 21.93 21
  105.0 22.69 22
  105.1 23.16 23
  105.2 23.9 23
  105.3 21.54 21
  105.4 14.2 14
  105.5 5.47 5
  105.6 0.49 0
  106.4 2.07 2
  106.5 3.83 3
  106.6 7.17 7
  106.7 12.99 12
  106.8 21.14 21
  106.9 30.1 30
  107.0 37.79 37
  107.1 42.05 42
  107.2 40.88 40
  107.3 33.56 33
  107.4 22.02 21
  107.5 10.4 10
  107.6 2.49 2
  108.2 0.57 0
  108.3 2.03 2
  108.4 5.1 5
  108.5 10.19 10
  108.6 19.21 19
  108.7 35.33 35
  108.8 58.76 58
  108.9 82.87 82
  109.0 97.99 97
  109.1 99.99 99
  109.2 91.98 91
  109.3 77.28 77
  109.4 55.89 55
  109.5 30.28 30
  109.6 8.57 8
  109.7 0.51 0
  110.5 1.68 1
  110.6 3.63 3
  110.7 5.68 5
  110.8 6.53 6
  110.9 5.68 5
  118.3 0.96 0
  118.4 2.69 2
  118.5 6.14 6
  118.6 11.2 11
  118.7 17.65 17
  118.8 24.82 24
  118.9 30.76 30
  119.0 32.69 32
  119.1 29.64 29
  119.2 23.98 23
  119.3 18.6 18
  119.4 13.66 13
  119.5 8.07 8
  119.6 2.7 2
  120.2 0.53 0
  120.3 1.47 1
  120.4 6.15 6
  120.5 15.41 15
  120.6 26.72 26
  120.7 39.57 39
  120.8 56.07 56
  120.9 75.65 75
  121.0 91.48 91
  121.1 96.48 96
  121.2 91.12 91
  121.3 80.13 80
  121.4 64.24 64
  121.5 42.03 41
  121.6 18.39 18
  121.7 2.77 2
  122.3 1.11 1
  122.4 3.16 3
  122.5 6.6 6
  122.6 10.95 10
  122.7 15.61 15
  122.8 20.4 20
  122.9 26.08 26
  123.0 32.95 32
  123.1 38.33 38
  123.2 37.63 37
  123.3 29.35 29
  123.4 17.45 17
  123.5 7.4 7
  123.6 2.32 2
  124.6 1.1 1
  124.7 2.56 2
  124.8 5.19 5
  124.9 8.58 8
  125.0 12.1 12
  125.1 14.58 14
  125.2 14.4 14
  125.3 10.92 10
  125.4 5.75 5
  125.5 1.81 1
  130.5 1.14 1
  130.6 2.59 2
  130.7 5.73 5
  130.8 9.43 9
  130.9 11.57 11
  131.0 11.52 11
  131.1 11.58 11
  131.2 14.04 14
  131.3 17.15 17
  131.4 16.69 16
  131.5 11.39 11
  131.6 4.66 4
  132.3 0.96 0
  132.4 3.09 3
  132.5 7.07 7
  132.6 11.66 11
  132.7 15.67 15
  132.8 19.55 19
  132.9 24.77 24
  133.0 31.51 31
  133.1 37.36 37
  133.2 38.47 38
  133.3 32.58 32
  133.4 21.42 21
  133.5 9.85 9
  133.6 2.17 2
  134.3 1.06 1
  134.4 2.36 2
  134.5 4.74 4
  134.6 8.89 8
  134.7 15.97 15
  134.8 25.65 25
  134.9 34.39 34
  135.0 38.36 38
  135.1 38.04 38
  135.2 36.77 36
  135.3 34.6 34
  135.4 27.94 27
  135.5 16.26 16
  135.6 4.85 4
  136.5 1.87 1
  136.6 4.04 4
  136.7 6.93 6
  136.8 9.85 9
  136.9 11.79 11
  137.0 12.17 12
  137.1 11.57 11
  137.2 10.96 10
  137.3 10.22 10
  137.4 8.2 8
  137.5 4.82 4
  137.6 1.64 1
  138.4 2.1 2
  138.5 3.93 3
  138.6 5.95 5
  138.7 7.99 7
  138.8 10.72 10
  138.9 15.59 15
  139.0 22.84 22
  139.1 29.81 29
  139.2 32.55 32
  139.3 29.06 29
  139.4 20.63 20
  139.5 10.65 10
  139.6 2.85 2
  142.7 1.84 1
  142.8 3.77 3
  142.9 5.83 5
  143.0 6.82 6
  143.1 6.26 6
  143.2 4.8 4
  143.3 3.36 3
  144.4 0.6 0
  144.5 2.28 2
  144.6 6.72 6
  144.7 12.82 12
  144.8 18.22 18
  144.9 22.43 22
  145.0 27.19 27
  145.1 32.81 32
  145.2 36.61 36
  145.3 35.56 35
  145.4 28.75 28
  145.5 17.93 17
  145.6 7.09 7
  145.7 0.75 0
  146.3 1.36 1
  146.4 4.33 4
  146.5 8.01 8
  146.6 11.61 11
  146.7 16.62 16
  146.8 26.45 26
  146.9 41.52 41
  147.0 55.58 55
  147.1 60.79 60
  147.2 56.17 56
  147.3 46.92 46
  147.4 36.42 36
  147.5 24.12 24
  147.6 11.14 11
  147.7 2.4 2
  148.4 0.57 0
  148.5 1.83 1
  148.6 6.04 6
  148.7 12.45 12
  148.8 19.74 19
  148.9 26.84 26
  149.0 32.88 32
  149.1 36.98 36
  149.2 38.97 38
  149.3 38.64 38
  149.4 34.04 34
  149.5 23.61 23
  149.6 10.57 10
  149.7 1.31 1
  150.6 1.33 1
  150.7 3.96 3
  150.8 7.84 7
  150.9 11.11 11
  151.0 11.95 11
  151.1 10.86 10
  151.2 10.23 10
  151.3 10.82 10
  151.4 10.49 10
  151.5 7.42 7
  151.6 3.1 3
  156.6 1.5 1
  156.7 3.94 3
  156.8 6.39 6
  156.9 7.88 7
  157.0 9.17 9
  157.1 11.23 11
  157.2 12.65 12
  157.3 10.99 10
  157.4 6.49 6
  157.5 2.16 2
  158.3 0.97 0
  158.4 2.42 2
  158.5 5.28 5
  158.6 9.47 9
  158.7 14.75 14
  158.8 20.68 20
  158.9 26.33 26
  159.0 30.64 30
  159.1 33.51 33
  159.2 35.13 35
  159.3 33.74 33
  159.4 26.56 26
  159.5 14.64 14
  159.6 3.79 3
  160.4 0.18 0
  160.5 1.21 1
  160.6 5.0 4
  160.7 10.9 10
  160.8 16.9 16
  160.9 20.77 20
  161.0 21.74 21
  161.1 20.89 20
  161.2 19.5 19
  161.3 17.23 17
  161.4 12.95 12
  161.5 7.22 7
  161.6 2.43 2
  162.8 3.42 3
  162.9 6.26 6
  163.0 12.08 12
  163.1 17.4 17
  163.2 17.64 17
  163.3 12.59 12
  163.4 6.42 6
  163.5 2.67 2
  164.7 4.48 4
  164.8 6.97 6
  164.9 12.67 12
  165.0 18.73 18
  165.1 20.81 20
  165.2 17.89 17
  165.3 12.67 12
  165.4 7.78 7
  165.5 3.87 3
  170.4 0.59 0
  170.5 2.16 2
  170.6 5.08 5
  170.7 8.26 8
  170.8 10.43 10
  170.9 11.52 11
  171.0 12.27 12
  171.1 12.66 12
  171.2 11.84 11
  171.3 9.38 9
  171.4 6.0 5
  171.5 2.88 2
  172.5 2.13 2
  172.6 3.44 3
  172.7 5.69 5
  172.8 10.78 10
  172.9 18.97 18
  173.0 27.87 27
  173.1 34.06 34
  173.2 35.91 35
  173.3 32.97 32
  173.4 24.97 24
  173.5 13.76 13
  173.6 4.08 4
  174.6 1.89 1
  174.7 3.77 3
  174.8 6.4 6
  174.9 9.53 9
  175.0 12.15 12
  175.1 13.04 13
  175.2 12.07 12
  175.3 9.95 9
  175.4 7.15 7
  175.5 3.94 3
  177.0 4.13 4
  177.1 5.0 4
  177.2 7.49 7
  177.3 10.83 10
  177.4 12.07 12
  177.5 9.41 9
  177.6 4.59 4
  184.7 2.74 2
  184.8 4.66 4
  184.9 8.04 8
  185.0 12.75 12
  185.1 17.0 16
  185.2 17.87 17
  185.3 14.16 14
  185.4 7.93 7
  185.5 2.63 2
  186.7 1.94 1
  186.8 3.9 3
  186.9 5.67 5
  187.0 6.31 6
  187.1 5.79 5
  187.2 4.64 4
  187.3 3.31 3
  188.6 1.09 1
  188.7 2.99 2
  188.8 6.57 6
  188.9 10.11 10
  189.0 11.37 11
  189.1 10.54 10
  189.2 9.76 9
  189.3 9.51 9
  189.4 7.98 7
  189.5 4.51 4
  190.5 1.41 1
  190.6 2.73 2
  190.7 5.12 5
  190.8 9.96 9
  190.9 19.17 19
  191.0 31.59 31
  191.1 41.1 41
  191.2 41.42 41
  191.3 32.58 32
  191.4 20.13 20
  191.5 9.38 9
  191.6 2.47 2
  192.9 2.41 2
  193.0 4.28 4
  193.1 6.28 6
  193.2 6.87 6
  193.3 5.63 5
  193.4 3.47 3
  198.5 2.56 2
  198.6 4.17 4
  198.7 7.32 7
  198.8 12.65 12
  198.9 19.22 19
  199.0 25.24 25
  199.1 29.41 29
  199.2 30.31 30
  199.3 26.03 26
  199.4 16.76 16
  199.5 6.62 6
  199.6 0.57 0
  202.5 1.25 1
  202.6 2.92 2
  202.7 5.31 5
  202.8 7.71 7
  202.9 9.48 9
  203.0 10.74 10
  203.1 11.79 11
  203.2 12.03 12
  203.3 10.34 10
  203.4 6.78 6
  203.5 2.98 2
  212.7 2.62 2
  212.8 5.25 5
  212.9 8.65 8
  213.0 10.08 10
  213.1 9.58 9
  213.2 9.69 9
  213.3 10.58 10
  213.4 9.44 9
  213.5 5.41 5
  213.6 1.32 1
  214.5 2.12 2
  214.6 3.66 3
  214.7 5.58 5
  214.8 7.33 7
  214.9 8.6 8
  215.0 9.78 9
  215.1 11.34 11
  215.2 12.57 12
  215.3 11.94 11
  215.4 8.94 8
  215.5 4.86 4
  215.6 1.59 1
  216.8 1.51 1
  216.9 3.36 3
  217.0 6.14 6
  217.1 8.01 8
  217.2 7.33 7
  217.3 4.51 4
  226.7 3.11 3
  226.8 4.19 4
  226.9 5.5 5
  227.0 8.38 8
  227.1 13.36 13
  227.2 17.72 17
  227.3 17.41 17
  227.4 12.04 12
  227.5 5.5 5
  227.6 1.9 1
  228.7 1.39 1
  228.8 3.0 2
  228.9 5.09 5
  229.0 6.99 6
  229.1 8.34 8
  229.2 9.04 9
  229.3 8.53 8
  229.4 6.25 6
  229.5 2.97 2
  241.0 2.37 2
  241.1 5.15 5
  241.2 8.07 8
  241.3 9.0 8
  241.4 7.12 7
  241.5 3.82 3
  244.8 1.48 1
  244.9 3.42 3
  245.0 5.68 5
  245.1 6.49 6
  245.2 5.36 5
  245.3 3.49 3
  254.3 0.8 0
  254.4 2.4 2
  254.5 5.72 5
  254.6 9.58 9
  254.7 13.81 13
  254.8 20.89 20
  254.9 34.53 34
  255.0 54.57 54
  255.1 73.83 73
  255.2 83.07 82
  255.3 79.19 79
  255.4 65.69 65
  255.5 46.58 46
  255.6 25.19 25
  255.7 7.15 7
  255.8 0.09 0
  258.9 1.76 1
  259.0 3.61 3
  259.1 6.19 6
  259.2 8.67 8
  259.3 9.79 9
  259.4 8.62 8
  259.5 5.57 5
  259.6 2.35 2
  272.6 2.33 2
  272.7 3.91 3
  272.8 7.15 7
  272.9 13.26 13
  273.0 22.65 22
  273.1 32.28 32
  273.2 37.29 37
  273.3 35.52 35
  273.4 28.53 28
  273.5 18.8 18
  273.6 8.75 8
  273.7 1.59 1
  282.7 0.94 0
  282.8 2.64 2
  282.9 6.02 6
  283.0 10.5 10
  283.1 15.23 15
  283.2 19.19 19
  283.3 20.46 20
  283.4 17.27 17
  283.5 10.52 10
  283.6 3.9 3
  300.8 2.8 2
  300.9 4.1 4
  301.0 6.1 6
  301.1 9.36 9
  301.2 12.48 12
  301.3 12.72 12
  301.4 9.26 9
  301.5 4.48 4
//