MassBank Record: MSBNK-RIKEN_NPDepo-NGA00045
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00045
RECORD_TITLE: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: splash10-001i-0900000000-bffb579d1c0c7a989678
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
68.5 1.13 1
68.6 2.8 2
68.7 5.03 5
68.8 7.0 6
68.9 7.9 7
69.0 7.42 7
69.1 5.83 5
69.2 3.75 3
80.7 1.96 1
80.8 4.64 4
80.9 7.72 7
81.0 9.28 9
81.1 8.11 8
81.2 5.01 5
81.3 1.97 1
104.9 1.51 1
105.0 3.12 3
105.1 4.78 4
105.2 5.25 5
105.3 4.06 4
106.8 4.46 4
106.9 6.03 6
107.0 8.06 8
107.1 9.38 9
107.2 8.57 8
107.3 5.63 5
107.4 2.27 2
108.9 2.27 2
109.0 4.08 4
109.1 6.15 6
109.2 7.2 7
109.3 6.2 6
109.4 3.59 3
118.6 1.25 1
118.7 3.59 3
118.8 6.4 6
118.9 7.95 7
119.0 7.36 7
119.1 5.43 5
119.2 3.5 3
120.8 2.91 2
120.9 4.28 4
121.0 5.75 5
121.1 6.3 6
121.2 5.24 5
121.3 3.11 3
132.4 2.61 2
132.5 4.26 4
132.6 7.41 7
132.7 13.21 13
132.8 21.54 21
132.9 29.69 29
133.0 34.32 34
133.1 36.02 35
133.2 37.85 37
133.3 38.14 38
133.4 31.07 31
133.5 16.58 16
133.6 3.17 3
148.6 1.54 1
148.7 3.73 3
148.8 8.74 8
148.9 16.72 16
149.0 25.82 25
149.1 32.54 32
149.2 33.54 33
149.3 27.76 27
149.4 17.46 17
149.5 7.39 7
149.6 1.19 1
158.6 1.78 1
158.7 4.06 4
158.8 7.77 7
158.9 12.04 12
159.0 14.79 14
159.1 14.08 14
159.2 10.16 10
159.3 5.46 5
159.4 2.09 2
162.6 2.47 2
162.7 3.79 3
162.8 5.92 5
162.9 8.47 8
163.0 10.27 10
163.1 10.05 10
163.2 7.59 7
163.3 4.08 4
172.7 2.75 2
172.8 4.77 4
172.9 8.14 8
173.0 11.87 11
173.1 14.3 14
173.2 13.76 13
173.3 10.04 10
173.4 5.03 5
173.5 1.28 1
180.1 1.67 1
180.2 3.24 3
180.3 5.68 5
180.4 7.51 7
180.5 7.82 7
180.6 9.6 9
180.7 18.91 18
180.8 38.79 38
180.9 64.87 64
181.0 87.89 87
181.1 99.98 99
181.2 97.47 97
181.3 80.1 80
181.4 51.88 51
181.5 22.55 22
181.6 3.1 3
182.7 0.99 0
182.8 2.68 2
182.9 5.37 5
183.0 7.59 7
183.1 7.79 7
183.2 6.0 5
183.3 3.66 3
186.5 1.15 1
186.6 2.37 2
186.7 5.91 5
186.8 11.14 11
186.9 15.45 15
187.0 16.43 16
187.1 14.03 14
187.2 9.9 9
187.3 5.54 5
187.4 2.01 2
196.8 3.42 3
196.9 5.35 5
197.0 7.0 6
197.1 7.77 7
197.2 7.22 7
197.3 5.35 5
197.4 2.94 2
198.6 1.31 1
198.7 2.9 2
198.8 5.5 5
198.9 8.15 8
199.0 9.11 9
199.1 7.68 7
199.2 5.1 5
199.3 3.08 3
238.8 4.36 4
238.9 6.88 6
239.0 9.85 9
239.1 11.88 11
239.2 11.38 11
239.3 8.09 8
239.4 3.81 3
258.8 1.93 1
258.9 4.6 4
259.0 7.39 7
259.1 8.39 8
259.2 6.99 6
259.3 4.55 4
298.8 2.49 2
298.9 3.91 3
299.0 5.47 5
299.1 6.62 6
299.2 7.07 7
299.3 6.51 6
299.4 4.79 4
299.5 2.47 2
304.7 2.13 2
304.8 3.83 3
304.9 5.5 5
305.0 6.38 6
305.1 6.33 6
305.2 5.8 5
305.3 5.18 5
305.4 4.35 4
305.5 3.12 3
316.6 0.75 0
316.7 2.68 2
316.8 5.43 5
316.9 7.42 7
317.0 7.63 7
317.1 6.8 6
317.2 6.08 6
317.3 5.45 5
317.4 4.15 4
//
system version 2.2.8-SNAPSHOT