MassBank Record: MSBNK-RIKEN_NPDepo-NGA00270
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
//
