ACCESSION: MSBNK-RIKEN_NPDepo-NGA00272
RECORD_TITLE: 1,4,6-Trihydroxy-11(13)-eudesmen-12,8-olide 6-Tigloyl; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014j-0196000000-a04b00d5b327ecd32077
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  158.6 0.65 0
  158.7 2.12 2
  158.8 4.25 4
  158.9 6.35 6
  159.0 7.8 7
  159.1 8.42 8
  159.2 8.36 8
  159.3 7.72 7
  159.4 6.37 6
  159.5 4.26 4
  159.6 1.94 1
  182.5 1.47 1
  182.6 3.01 3
  182.7 5.14 5
  182.8 7.41 7
  182.9 9.59 9
  183.0 11.89 11
  183.1 13.99 13
  183.2 14.33 14
  183.3 11.62 11
  183.4 6.81 6
  183.5 2.48 2
  200.5 0.87 0
  200.6 2.11 2
  200.7 4.52 4
  200.8 7.58 7
  200.9 10.15 10
  201.0 11.4 11
  201.1 11.23 11
  201.2 9.75 9
  201.3 7.01 7
  201.4 3.68 3
  218.7 2.0 1
  218.8 3.72 3
  218.9 5.94 5
  219.0 8.15 8
  219.1 9.65 9
  219.2 9.67 9
  219.3 7.86 7
  219.4 4.79 4
  219.5 1.82 1
  228.6 3.02 3
  228.7 5.09 5
  228.8 11.21 11
  228.9 21.21 21
  229.0 32.57 32
  229.1 41.71 41
  229.2 45.52 45
  229.3 42.03 41
  229.4 31.31 31
  229.5 16.87 16
  229.6 4.8 4
  229.7 0.05 0
  246.4 3.59 3
  246.5 4.5 4
  246.6 6.46 6
  246.7 12.69 12
  246.8 26.93 26
  246.9 47.7 47
  247.0 66.45 66
  247.1 75.2 75
  247.2 73.6 73
  247.3 64.83 64
  247.4 49.22 49
  247.5 27.97 27
  247.6 8.36 8
  247.7 0.0 0
  264.5 0.89 0
  264.6 2.17 2
  264.7 3.96 3
  264.8 6.29 6
  264.9 9.2 9
  265.0 12.14 12
  265.1 14.07 14
  265.2 14.09 14
  265.3 11.91 11
  265.4 7.96 7
  265.5 3.63 3
  364.2 1.8 1
  364.3 3.1 3
  364.4 4.69 4
  364.5 6.91 6
  364.6 11.35 11
  364.7 21.17 21
  364.8 38.57 38
  364.9 60.65 60
  365.0 80.22 80
  365.1 93.01 92
  365.2 100.0 99
  365.3 99.8 99
  365.4 85.4 85
  365.5 55.21 55
  365.6 21.45 21
  365.7 0.43 0
//