ACCESSION: MSBNK-RIKEN_NPDepo-NGA00271
RECORD_TITLE: 1,4,6-Trihydroxy-11(13)-eudesmen-12,8-olide 6-Tigloyl; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0191000000-8875d95689cb8a9057de
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  82.5 1.43 1
  82.6 3.01 3
  82.7 5.84 5
  82.8 8.56 8
  82.9 9.3 9
  83.0 7.69 7
  83.1 5.41 5
  158.5 2.56 2
  158.6 3.67 3
  158.7 5.08 5
  158.8 7.57 7
  158.9 11.41 11
  159.0 15.24 15
  159.1 17.1 17
  159.2 16.49 16
  159.3 14.2 14
  159.4 10.74 10
  159.5 6.34 6
  159.6 2.4 2
  182.6 2.83 2
  182.7 5.29 5
  182.8 10.26 10
  182.9 16.96 16
  183.0 23.85 23
  183.1 29.03 29
  183.2 30.06 30
  183.3 24.98 24
  183.4 15.05 15
  183.5 5.14 5
  200.5 3.07 3
  200.6 4.66 4
  200.7 8.35 8
  200.8 14.35 14
  200.9 21.19 21
  201.0 26.56 26
  201.1 28.97 28
  201.2 28.6 28
  201.3 26.23 26
  201.4 21.62 21
  201.5 14.33 14
  201.6 6.22 6
  201.7 0.69 0
  218.6 1.68 1
  218.7 4.1 4
  218.8 7.9 7
  218.9 12.41 12
  219.0 16.23 16
  219.1 17.77 17
  219.2 16.17 16
  219.3 11.85 11
  219.4 6.47 6
  219.5 2.37 2
  228.1 0.35 0
  228.2 1.92 1
  228.3 5.02 5
  228.4 8.44 8
  228.5 10.24 10
  228.6 10.52 10
  228.7 13.09 13
  228.8 21.87 21
  228.9 35.87 35
  229.0 49.49 49
  229.1 57.76 57
  229.2 59.11 59
  229.3 53.31 53
  229.4 40.39 40
  229.5 23.09 23
  229.6 7.71 7
  229.7 0.15 0
  246.3 2.67 2
  246.4 4.16 4
  246.5 5.51 5
  246.6 7.43 7
  246.7 13.03 13
  246.8 26.67 26
  246.9 49.53 49
  247.0 75.9 75
  247.1 95.54 95
  247.2 100.0 99
  247.3 86.81 86
  247.4 60.14 60
  247.5 29.83 29
  247.6 7.27 7
  247.7 0.21 0
  264.7 2.53 2
  264.8 3.61 3
  264.9 5.18 5
  265.0 7.16 7
  265.1 8.82 8
  265.2 9.17 9
  265.3 7.79 7
  265.4 5.17 5
  265.5 2.54 2
  364.6 1.2 1
  364.7 4.05 4
  364.8 10.43 10
  364.9 18.9 18
  365.0 27.0 26
  365.1 33.39 33
  365.2 36.4 36
  365.3 33.22 33
  365.4 23.2 23
  365.5 10.69 10
  365.6 1.91 1
//