MassBank Record: NGA00270



 1,4,6-Trihydroxy-11(13)-eudesmen-12,8-olide 6-Tigloyl; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 364.44256 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 //