ACCESSION: MSBNK-RIKEN_NPDepo-NGA00269
RECORD_TITLE: 1,4,6-Trihydroxy-11(13)-eudesmen-12,8-olide 6-Tigloyl; 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: Sesquiterpenoids

CH$NAME: 1,4,6-Trihydroxy-11(13)-eudesmen-12,8-olide 6-Tigloyl
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₂₈O₆
CH$EXACT_MASS: 364.4426
CH$SMILES: C=C1C(=O)O[C@H]2CC3(C)C(O)CCC(C)(O)C3[C@@H](OC(=O)/C(C)=C/C)C12
CH$IUPAC: InChI=1S/C20H28O6/c1-6-10(2)17(22)26-15-14-11(3)18(23)25-12(14)9-19(4)13(21)7-8-20(5,24)16(15)19/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6+/t12-,13?,14?,15-,16?,19?,20?/m0/s1
CH$LINK: INCHIKEY RDPOODRUMBKGIJ-ROXILYRDSA-N

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$SPLASH: splash10-053r-1920000000-be6ddba309aa5868d642
PK$NUM_PEAK: 268
PK$PEAK: m/z int. rel.int.
  54.6 4.34 4
  54.7 7.54 7
  54.8 13.07 13
  54.9 18.22 18
  55.0 19.17 19
  55.1 14.96 14
  55.2 8.63 8
  55.3 3.94 3
  80.4 1.52 1
  80.5 3.12 3
  80.6 5.1 5
  80.7 6.25 6
  80.8 5.68 5
  80.9 4.07 4
  81.0 3.19 3
  81.1 4.11 4
  81.2 5.91 5
  81.3 6.61 6
  81.4 5.21 5
  81.5 2.68 2
  82.3 1.7 1
  82.4 4.23 4
  82.5 8.97 8
  82.6 14.42 14
  82.7 18.04 18
  82.8 19.04 19
  82.9 19.23 19
  83.0 20.55 20
  83.1 22.47 22
  83.2 22.45 22
  83.3 18.5 18
  83.4 11.35 11
  83.5 4.51 4
  92.8 2.51 2
  92.9 4.65 4
  93.0 6.74 6
  93.1 7.33 7
  93.2 5.85 5
  93.3 3.3 3
  104.8 4.87 4
  104.9 6.75 6
  105.0 8.76 8
  105.1 9.38 9
  105.2 7.89 7
  105.3 4.95 4
  105.4 2.11 2
  106.7 2.52 2
  106.8 4.51 4
  106.9 7.21 7
  107.0 9.78 9
  107.1 11.05 11
  107.2 10.17 10
  107.3 7.24 7
  107.4 3.63 3
  108.6 2.31 2
  108.7 4.31 4
  108.8 6.16 6
  108.9 6.55 6
  109.0 5.15 5
  109.1 2.95 2
  116.5 0.94 0
  116.6 2.51 2
  116.7 5.23 5
  116.8 8.11 8
  116.9 10.16 10
  117.0 11.29 11
  117.1 11.5 11
  117.2 10.18 10
  117.3 7.1 7
  117.4 3.47 3
  118.7 5.12 5
  118.8 6.71 6
  118.9 9.91 9
  119.0 13.66 13
  119.1 15.84 15
  119.2 14.82 14
  119.3 10.68 10
  119.4 5.43 5
  119.5 1.58 1
  130.4 0.66 0
  130.5 2.66 2
  130.6 6.54 6
  130.7 10.79 10
  130.8 13.48 13
  130.9 14.59 14
  131.0 15.51 15
  131.1 16.25 16
  131.2 14.98 14
  131.3 10.9 10
  131.4 5.68 5
  131.5 1.78 1
  140.5 2.02 2
  140.6 4.09 4
  140.7 6.34 6
  140.8 7.59 7
  140.9 7.28 7
  141.0 5.77 5
  141.1 3.82 3
  142.3 2.69 2
  142.4 3.82 3
  142.5 6.75 6
  142.6 11.25 11
  142.7 15.86 15
  142.8 19.91 19
  142.9 24.39 24
  143.0 29.16 29
  143.1 30.78 30
  143.2 25.79 25
  143.3 15.64 15
  143.4 5.9 5
  144.7 2.5 2
  144.8 5.38 5
  144.9 10.5 10
  145.0 15.88 15
  145.1 18.44 18
  145.2 16.61 16
  145.3 11.74 11
  145.4 6.64 6
  145.5 3.17 3
  146.6 2.52 2
  146.7 4.38 4
  146.8 6.13 6
  146.9 7.36 7
  147.0 7.93 7
  147.1 7.54 7
  147.2 5.99 5
  147.3 3.78 3
  154.6 1.79 1
  154.7 3.18 3
  154.8 6.02 6
  154.9 9.07 9
  155.0 9.95 9
  155.1 8.03 8
  155.2 5.18 5
  156.5 2.54 2
  156.6 3.91 3
  156.7 6.18 6
  156.8 9.78 9
  156.9 14.95 14
  157.0 20.87 20
  157.1 25.2 25
  157.2 25.62 25
  157.3 21.87 21
  157.4 15.86 15
  157.5 10.02 10
  157.6 5.86 5
  157.7 3.64 3
  158.2 1.47 1
  158.3 3.08 3
  158.4 6.75 6
  158.5 12.43 12
  158.6 20.2 20
  158.7 30.53 30
  158.8 44.09 44
  158.9 60.75 60
  159.0 77.9 77
  159.1 89.81 89
  159.2 90.07 89
  159.3 75.58 75
  159.4 49.83 49
  159.5 22.47 22
  159.6 3.59 3
  167.5 5.15 5
  167.6 6.34 6
  167.7 8.61 8
  167.8 12.38 12
  167.9 16.74 16
  168.0 19.43 19
  168.1 18.47 18
  168.2 13.98 13
  168.3 8.14 8
  168.4 3.49 3
  172.5 0.71 0
  172.6 2.65 2
  172.7 7.26 7
  172.8 14.95 14
  172.9 24.42 24
  173.0 32.34 32
  173.1 34.87 34
  173.2 30.64 30
  173.3 21.64 21
  173.4 11.62 11
  173.5 3.88 3
  174.9 2.88 2
  175.0 5.18 5
  175.1 7.31 7
  175.2 7.43 7
  175.3 5.24 5
  175.4 2.43 2
  182.2 1.58 1
  182.3 3.13 3
  182.4 5.46 5
  182.5 8.47 8
  182.6 14.09 14
  182.7 27.18 27
  182.8 49.96 49
  182.9 75.61 75
  183.0 93.34 93
  183.1 100.0 99
  183.2 99.6 99
  183.3 91.59 91
  183.4 70.49 70
  183.5 39.09 39
  183.6 11.28 11
  183.7 0.65 0
  186.6 3.17 3
  186.7 4.3 4
  186.8 6.35 6
  186.9 11.31 11
  187.0 18.49 18
  187.1 22.89 22
  187.2 20.05 20
  187.3 11.76 11
  187.4 4.11 4
  200.2 1.04 1
  200.3 3.03 3
  200.4 6.16 6
  200.5 9.08 9
  200.6 11.43 11
  200.7 14.9 14
  200.8 21.4 21
  200.9 30.9 30
  201.0 40.67 40
  201.1 47.83 47
  201.2 51.15 51
  201.3 49.23 49
  201.4 39.89 39
  201.5 24.12 24
  201.6 8.72 8
  201.7 0.19 0
  210.6 2.7 2
  210.7 4.57 4
  210.8 6.53 6
  210.9 7.7 7
  211.0 7.76 7
  211.1 7.19 7
  211.2 6.32 6
  211.3 4.85 4
  211.4 2.84 2
  218.5 0.86 0
  218.6 3.31 3
  218.7 7.82 7
  218.8 12.34 12
  218.9 13.93 13
  219.0 11.84 11
  219.1 8.34 8
  228.4 0.98 0
  228.5 3.12 3
  228.6 6.24 6
  228.7 9.94 9
  228.8 14.72 14
  228.9 20.79 20
  229.0 26.22 26
  229.1 28.06 28
  229.2 25.27 25
  229.3 19.24 19
  229.4 12.13 12
  229.5 5.83 5
  229.6 1.75 1
  246.6 2.18 2
  246.7 4.7 4
  246.8 8.17 8
  246.9 11.17 11
  247.0 12.51 12
  247.1 12.19 12
  247.2 10.54 10
  247.3 7.6 7
  247.4 3.96 3
//