MassBank Record: MSBNK-RIKEN_NPDepo-NGA00046
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00046
RECORD_TITLE: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+NH4]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Labdane diterpenoids
CH$NAME: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C20H32O5
CH$EXACT_MASS: 352.475
CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CC1(COC(=O)C1)CO2
CH$IUPAC: InChI=1S/C20H32O5/c1-13-4-5-14-17(2,10-21)15(22)6-7-18(14,3)20(13)9-19(12-25-20)8-16(23)24-11-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14?,15+,17+,18+,19?,20-/m1/s1
CH$LINK: INCHIKEY
QHYFPLAXWXWDJP-GNQMFGHGSA-N
CH$LINK: PUBCHEM
CID:16408478
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$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00m0-0946000000-d753372bf7526eb37e6f
PK$NUM_PEAK: 468
PK$PEAK: m/z int. rel.int.
118.6 1.8 1
118.7 3.86 3
118.8 6.04 6
118.9 6.81 6
119.0 5.55 5
119.1 3.25 3
132.3 2.71 2
132.4 4.15 4
132.5 5.27 5
132.6 7.69 7
132.7 14.93 14
132.8 28.59 28
132.9 44.47 44
133.0 55.67 55
133.1 59.63 59
133.2 58.04 57
133.3 50.64 50
133.4 35.55 35
133.5 16.46 16
133.6 2.22 2
140.5 2.04 2
140.6 4.37 4
140.7 6.79 6
140.8 7.51 7
140.9 6.1 6
146.5 1.25 1
146.6 2.93 2
146.7 5.31 5
146.8 6.83 6
146.9 6.18 6
147.0 4.0 3
148.5 3.99 3
148.6 5.59 5
148.7 10.06 10
148.8 19.03 19
148.9 31.8 31
149.0 44.36 44
149.1 50.29 50
149.2 45.54 45
149.3 32.72 32
149.4 18.6 18
149.5 8.4 8
149.6 2.37 2
158.4 0.49 0
158.5 2.48 2
158.6 6.69 6
158.7 12.38 12
158.8 16.98 16
158.9 19.17 19
159.0 19.8 19
159.1 19.43 19
159.2 16.77 16
159.3 11.22 11
159.4 5.03 5
159.5 1.1 1
166.6 1.83 1
166.7 3.59 3
166.8 5.73 5
166.9 7.0 6
167.0 6.46 6
167.1 4.48 4
172.6 3.56 3
172.7 5.87 5
172.8 12.26 12
172.9 21.52 21
173.0 29.04 29
173.1 30.27 30
173.2 24.22 24
173.3 14.33 14
173.4 5.69 5
173.5 1.41 1
174.8 1.59 1
174.9 2.98 2
175.0 5.09 5
175.1 7.41 7
175.2 9.02 9
175.3 8.8 8
175.4 6.41 6
175.5 3.09 3
178.5 1.4 1
178.6 2.9 2
178.7 5.29 5
178.8 7.92 7
178.9 9.54 9
179.0 9.16 9
179.1 6.92 6
179.2 4.02 4
180.2 1.79 1
180.3 3.96 3
180.4 6.94 6
180.5 10.29 10
180.6 14.78 14
180.7 23.25 23
180.8 38.42 38
180.9 59.66 59
181.0 81.8 81
181.1 97.47 97
181.2 99.99 99
181.3 85.49 85
181.4 56.58 56
181.5 24.48 24
181.6 3.18 3
186.5 1.57 1
186.6 3.9 3
186.7 6.88 6
186.8 9.88 9
186.9 14.68 14
187.0 23.5 23
187.1 33.54 33
187.2 37.25 37
187.3 30.4 30
187.4 17.24 17
187.5 5.93 5
187.6 0.64 0
198.5 0.88 0
198.6 2.37 2
198.7 5.02 5
198.8 7.57 7
198.9 8.57 8
199.0 8.05 8
199.1 7.11 7
199.2 6.11 6
199.3 4.58 4
199.4 2.6 2
204.7 1.44 1
204.8 2.88 2
204.9 5.15 5
205.0 7.66 7
205.1 9.15 9
205.2 8.45 8
205.3 5.78 5
205.4 2.71 2
216.5 2.46 2
216.6 3.96 3
216.7 5.38 5
216.8 5.76 5
216.9 4.88 4
217.0 3.61 3
217.1 2.77 2
217.2 2.28 2
217.3 1.68 1
217.4 1.05 1
217.5 0.72 0
217.6 0.68 0
217.7 0.69 0
217.8 0.66 0
217.9 0.66 0
218.0 0.72 0
218.1 0.78 0
218.2 0.81 0
218.3 0.77 0
218.4 0.71 0
218.5 0.7 0
218.6 0.73 0
218.7 0.78 0
218.8 0.8 0
218.9 0.77 0
219.0 0.75 0
219.1 0.77 0
219.2 0.81 0
219.3 0.84 0
219.4 0.84 0
219.5 0.8 0
219.6 0.74 0
219.7 0.68 0
219.8 0.69 0
219.9 0.76 0
220.0 0.82 0
220.1 0.82 0
220.2 0.76 0
220.3 0.68 0
220.4 0.63 0
220.5 0.67 0
220.6 0.77 0
220.7 0.86 0
220.8 0.88 0
220.9 0.83 0
221.0 0.77 0
221.1 0.76 0
221.2 0.83 0
221.3 0.9 0
221.4 0.91 0
221.5 0.81 0
221.6 0.7 0
221.7 0.65 0
221.8 0.7 0
221.9 0.78 0
222.0 0.8 0
222.1 0.74 0
222.2 0.67 0
222.3 0.64 0
222.4 0.69 0
222.5 0.82 0
222.6 0.93 0
222.7 0.95 0
222.8 0.86 0
222.9 0.74 0
223.0 0.7 0
223.1 0.77 0
223.2 0.87 0
223.3 0.89 0
223.4 0.81 0
223.5 0.69 0
223.6 0.62 0
223.7 0.67 0
223.8 0.81 0
223.9 0.92 0
224.0 0.91 0
224.1 0.79 0
224.2 0.67 0
224.3 0.66 0
224.4 0.79 0
224.5 0.94 0
224.6 0.97 0
224.7 0.87 0
224.8 0.72 0
224.9 0.65 0
225.0 0.69 0
225.1 0.77 0
225.2 0.81 0
225.3 0.79 0
225.4 0.74 0
225.5 0.71 0
225.6 0.72 0
225.7 0.76 0
225.8 0.77 0
225.9 0.73 0
226.0 0.68 0
226.1 0.65 0
226.2 0.66 0
226.3 0.71 0
226.4 0.76 0
226.5 0.79 0
226.6 0.81 0
226.7 0.83 0
226.8 0.85 0
226.9 0.87 0
227.0 0.86 0
227.1 0.83 0
227.2 0.78 0
227.3 0.72 0
227.4 0.67 0
227.5 0.7 0
227.6 0.81 0
227.7 0.9 0
227.8 0.88 0
227.9 0.77 0
228.0 0.7 0
228.1 0.71 0
228.2 0.77 0
228.3 0.8 0
228.4 0.79 0
228.5 0.76 0
228.6 0.72 0
228.7 0.7 0
228.8 0.81 0
228.9 1.15 1
229.0 1.68 1
229.1 2.08 2
229.2 2.04 2
229.3 1.59 1
229.4 1.04 1
229.5 0.72 0
229.6 0.67 0
229.7 0.73 0
229.8 0.73 0
229.9 0.68 0
230.0 0.65 0
230.1 0.69 0
230.2 0.77 0
230.3 0.83 0
230.4 0.82 0
230.5 0.76 0
230.6 0.7 0
230.7 0.69 0
230.8 0.74 0
230.9 0.82 0
231.0 0.86 0
231.1 0.84 0
231.2 0.81 0
231.3 0.8 0
231.4 0.84 0
231.5 0.88 0
231.6 0.86 0
231.7 0.77 0
231.8 0.68 0
231.9 0.65 0
232.0 0.69 0
232.1 0.78 0
232.2 0.81 0
232.3 0.77 0
232.4 0.69 0
232.5 0.65 0
232.6 0.71 0
232.7 0.84 0
232.8 0.93 0
232.9 0.9 0
233.0 0.81 0
233.1 0.77 0
233.2 0.82 0
233.3 0.92 0
233.4 0.97 0
233.5 0.93 0
233.6 0.82 0
233.7 0.71 0
233.8 0.64 0
233.9 0.65 0
234.0 0.71 0
234.1 0.78 0
234.2 0.81 0
234.3 0.78 0
234.4 0.71 0
234.5 0.69 0
234.6 0.72 0
234.7 0.8 0
234.8 0.85 0
234.9 0.85 0
235.0 0.8 0
235.1 0.77 0
235.2 0.77 0
235.3 0.8 0
235.4 0.82 0
235.5 0.79 0
235.6 0.73 0
235.7 0.66 0
235.8 0.66 0
235.9 0.71 0
236.0 0.75 0
236.1 0.76 0
236.2 0.77 0
236.3 0.88 0
236.4 1.05 1
236.5 1.13 1
236.6 1.09 1
236.7 1.05 1
236.8 1.24 1
236.9 1.77 1
237.0 2.46 2
237.1 2.86 2
237.2 2.57 2
237.3 1.74 1
237.4 0.96 0
237.5 0.6 0
237.6 0.55 0
237.7 0.59 0
237.8 0.62 0
237.9 0.68 0
238.0 0.83 0
238.1 1.13 1
238.2 1.58 1
238.3 2.21 2
238.4 2.96 2
238.5 3.38 3
238.6 3.35 3
238.7 4.88 4
238.8 11.78 11
238.9 24.95 24
239.0 38.31 38
239.1 43.22 43
239.2 36.97 36
239.3 24.53 24
239.4 12.43 12
239.5 4.67 4
252.8 2.97 2
252.9 4.33 4
253.0 6.39 6
253.1 8.72 8
253.2 10.09 10
253.3 9.21 9
253.4 6.18 6
253.5 2.73 2
258.7 1.94 1
258.8 4.37 4
258.9 8.8 8
259.0 13.26 13
259.1 15.06 15
259.2 13.54 13
259.3 10.23 10
259.4 6.58 6
259.5 3.49 3
276.4 1.94 1
276.5 3.88 3
276.6 5.86 5
276.7 6.55 6
276.8 6.29 6
276.9 8.12 8
277.0 15.21 15
277.1 26.34 26
277.2 34.97 34
277.3 34.5 34
277.4 24.77 24
277.5 12.11 12
277.6 3.4 3
280.7 1.74 1
280.8 5.21 5
280.9 11.16 11
281.0 17.37 17
281.1 20.22 20
281.2 17.36 17
281.3 10.32 10
281.4 3.5 3
298.5 1.38 1
298.6 4.18 4
298.7 9.02 9
298.8 15.1 15
298.9 20.43 20
299.0 24.13 24
299.1 26.91 26
299.2 29.22 29
299.3 29.06 29
299.4 23.69 23
299.5 13.95 13
299.6 4.92 4
304.3 2.15 2
304.4 3.49 3
304.5 4.7 4
304.6 5.39 5
304.7 6.45 6
304.8 10.46 10
304.9 19.97 19
305.0 34.06 34
305.1 47.13 47
305.2 51.95 51
305.3 44.67 44
305.4 28.27 28
305.5 11.13 11
305.6 1.8 1
316.2 1.33 1
316.3 2.57 2
316.4 4.89 4
316.5 7.61 7
316.6 10.08 10
316.7 15.12 15
316.8 27.89 27
316.9 46.73 46
317.0 64.19 64
317.1 75.8 75
317.2 83.22 83
317.3 84.73 84
317.4 72.66 72
317.5 46.11 46
317.6 17.62 17
317.7 1.9 1
334.3 1.54 1
334.4 3.08 3
334.5 7.24 7
334.6 14.03 14
334.7 22.21 22
334.8 32.02 31
334.9 45.95 45
335.0 64.07 64
335.1 80.53 80
335.2 86.84 86
335.3 78.06 77
335.4 56.14 56
335.5 29.54 29
335.6 8.73 8
335.7 0.51 0
369.8 0.49 0
369.9 1.93 1
370.0 5.84 5
370.1 11.46 11
370.2 15.97 15
370.3 17.16 17
370.4 14.88 14
370.5 10.37 10
370.6 5.51 5
370.7 1.75 1
//
system version 2.2.8-SNAPSHOT