ACCESSION: MSBNK-RIKEN_NPDepo-NGA00270
RECORD_TITLE: 1,4,6-Trihydroxy-11(13)-eudesmen-12,8-olide 6-Tigloyl; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-005a-0790000000-3f72839933f1ccf33663
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
  54.6 2.63 2
  54.7 3.65 3
  54.8 5.19 5
  54.9 6.86 6
  55.0 7.65 7
  55.1 6.9 6
  55.2 5.05 5
  55.3 3.09 3
  82.5 2.14 2
  82.6 3.53 3
  82.7 5.62 5
  82.8 8.38 8
  82.9 12.0 11
  83.0 16.23 16
  83.1 19.2 19
  83.2 18.22 18
  83.3 12.85 12
  83.4 6.01 6
  83.5 1.39 1
  118.7 3.63 3
  118.8 5.43 5
  118.9 7.56 7
  119.0 8.2 8
  119.1 6.61 6
  119.2 4.09 4
  132.8 3.12 3
  132.9 4.6 4
  133.0 6.04 6
  133.1 6.38 6
  133.2 5.45 5
  133.3 3.92 3
  142.6 3.26 3
  142.7 4.4 4
  142.8 7.43 7
  142.9 12.46 12
  143.0 17.51 17
  143.1 19.77 19
  143.2 17.97 17
  143.3 13.22 13
  143.4 7.75 7
  143.5 3.4 3
  156.4 2.2 2
  156.5 3.43 3
  156.6 5.12 5
  156.7 6.85 6
  156.8 8.48 8
  156.9 10.83 10
  157.0 14.4 14
  157.1 17.56 17
  157.2 17.42 17
  157.3 13.28 13
  157.4 7.9 7
  157.5 4.5 4
  158.5 3.17 3
  158.6 5.02 5
  158.7 9.83 9
  158.8 21.59 21
  158.9 40.49 40
  159.0 58.64 58
  159.1 64.62 64
  159.2 54.81 54
  159.3 36.53 36
  159.4 19.59 19
  159.5 8.48 8
  159.6 2.86 2
  168.6 1.7 1
  168.7 3.44 3
  168.8 5.14 5
  168.9 5.94 5
  169.0 5.83 5
  169.1 5.51 5
  169.2 5.09 5
  169.3 4.05 4
  169.4 2.4 2
  170.6 1.57 1
  170.7 3.23 3
  170.8 5.33 5
  170.9 6.73 6
  171.0 6.8 6
  171.1 5.99 5
  171.2 4.91 4
  171.3 3.57 3
  172.6 2.43 2
  172.7 4.88 4
  172.8 8.8 8
  172.9 11.75 11
  173.0 12.11 12
  173.1 11.58 11
  173.2 12.47 12
  173.3 13.59 13
  173.4 11.75 11
  173.5 6.84 6
  173.6 2.07 2
  177.0 2.35 2
  177.1 3.65 3
  177.2 4.79 4
  177.3 5.34 5
  177.4 4.89 4
  177.5 3.43 3
  182.2 1.48 1
  182.3 2.79 2
  182.4 6.15 6
  182.5 10.42 10
  182.6 14.35 14
  182.7 19.87 19
  182.8 31.41 31
  182.9 50.53 50
  183.0 72.64 72
  183.1 90.88 90
  183.2 99.99 99
  183.3 95.19 95
  183.4 73.5 73
  183.5 40.78 40
  183.6 11.75 11
  183.7 1.17 1
  186.5 0.74 0
  186.6 2.51 2
  186.7 7.89 7
  186.8 16.43 16
  186.9 24.27 24
  187.0 26.84 26
  187.1 23.71 23
  187.2 18.44 18
  187.3 13.7 13
  187.4 9.3 9
  187.5 4.83 4
  187.6 1.47 1
  188.6 2.27 2
  188.7 3.44 3
  188.8 5.3 5
  188.9 7.73 7
  189.0 9.37 9
  189.1 8.96 8
  189.2 6.8 6
  189.3 4.25 4
  189.4 2.25 2
  200.3 1.12 1
  200.4 2.06 2
  200.5 5.57 5
  200.6 13.12 13
  200.7 25.1 25
  200.8 40.52 40
  200.9 56.49 56
  201.0 68.48 68
  201.1 73.81 73
  201.2 73.4 73
  201.3 67.5 67
  201.4 53.43 53
  201.5 31.71 31
  201.6 10.58 10
  201.7 0.77 0
  210.6 1.67 1
  210.7 4.63 4
  210.8 9.9 9
  210.9 16.02 16
  211.0 20.21 20
  211.1 20.29 20
  211.2 16.28 16
  211.3 10.24 10
  211.4 4.73 4
  211.5 1.46 1
  218.4 1.99 1
  218.5 3.89 3
  218.6 6.96 6
  218.7 10.24 10
  218.8 12.75 12
  218.9 15.09 15
  219.0 19.31 19
  219.1 25.45 25
  219.2 29.9 29
  219.3 28.55 28
  219.4 21.19 21
  219.5 11.69 11
  219.6 4.38 4
  228.2 1.17 1
  228.3 3.35 3
  228.4 5.04 5
  228.5 5.35 5
  228.6 8.54 8
  228.7 20.72 20
  228.8 40.81 40
  228.9 61.11 61
  229.0 77.09 77
  229.1 89.1 89
  229.2 93.34 93
  229.3 81.33 81
  229.4 52.84 52
  229.5 21.29 21
  229.6 3.53 3
  246.2 1.19 1
  246.3 3.43 3
  246.4 7.81 7
  246.5 12.78 12
  246.6 16.43 16
  246.7 20.58 20
  246.8 30.73 30
  246.9 49.6 49
  247.0 71.31 71
  247.1 85.3 85
  247.2 85.61 85
  247.3 73.58 73
  247.4 53.33 53
  247.5 29.73 29
  247.6 9.72 9
  247.7 0.27 0
  364.5 1.49 1
  364.6 2.78 2
  364.7 4.85 4
  364.8 7.45 7
  364.9 9.41 9
  365.0 9.31 9
  365.1 7.27 7
//