MassBank Record: MSBNK-RIKEN_NPDepo-NGA03485
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03485
RECORD_TITLE: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
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 NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$SPLASH: splash10-0zfs-3889880000-de18b127988206c35033
PK$NUM_PEAK: 4073
PK$PEAK: m/z int. rel.int.
50.6 10.53 10
50.7 14.35 14
50.8 19.8 19
50.9 22.76 22
51.0 21.16 21
51.1 16.01 15
51.9 13.05 13
52.0 16.48 16
52.1 20.35 20
52.2 21.29 21
52.3 18.09 18
52.4 12.16 12
52.6 5.33 5
52.7 8.93 8
52.8 14.75 14
52.9 18.25 18
53.0 17.15 17
53.9 8.46 8
54.0 12.24 12
54.1 16.43 16
54.2 18.01 17
54.3 15.65 15
55.8 8.56 8
55.9 13.18 13
56.0 17.68 17
56.1 18.25 18
56.2 13.97 13
56.4 5.9 5
56.5 9.68 9
56.6 16.25 16
56.7 19.2 19
56.8 15.18 15
57.1 6.65 6
57.2 14.32 14
57.3 19.98 19
57.4 19.26 19
57.5 13.17 13
57.7 6.61 6
57.8 11.01 10
57.9 15.41 15
58.0 15.29 15
58.3 9.63 9
58.4 16.45 16
58.5 23.26 23
58.6 24.32 24
58.7 18.59 18
58.8 10.56 10
59.0 7.57 7
59.1 12.65 12
59.2 17.15 17
59.3 18.22 18
59.4 15.52 15
60.2 6.25 6
60.3 9.18 9
60.4 14.49 14
60.5 18.32 18
60.6 17.92 17
60.7 13.77 13
60.9 8.56 8
61.0 12.72 12
61.1 18.59 18
61.2 20.92 20
61.3 17.47 17
61.4 11.45 11
61.6 10.83 10
61.7 16.01 15
61.8 19.23 19
61.9 17.6 17
62.0 12.08 12
62.2 6.37 6
62.3 12.22 12
62.4 19.85 19
62.5 22.04 22
62.6 15.98 15
62.7 6.8 6
63.4 3.63 3
63.5 8.51 8
63.6 17.39 17
63.7 23.08 23
63.8 21.34 21
63.9 14.33 14
64.1 8.89 8
64.2 14.37 14
64.3 19.42 19
64.4 19.28 19
64.5 13.79 13
64.7 5.12 5
64.8 9.25 9
64.9 16.41 16
65.0 20.59 20
65.1 18.57 18
65.2 12.86 12
65.4 10.16 10
65.5 14.81 14
65.6 18.27 18
65.7 16.93 16
65.8 11.02 11
66.0 4.66 4
66.1 11.21 11
66.2 19.82 19
66.3 23.04 23
66.4 17.89 17
66.7 9.44 9
66.8 17.71 17
66.9 22.57 22
67.0 20.89 20
67.1 15.61 15
67.3 12.27 12
67.4 15.98 15
67.5 19.48 19
67.6 19.23 19
67.7 14.51 14
67.9 7.18 7
68.0 11.42 11
68.1 17.66 17
68.2 20.32 20
68.3 17.63 17
68.4 12.61 12
68.6 10.22 10
68.7 13.73 13
68.8 17.09 17
68.9 17.39 17
69.0 13.95 13
69.2 7.87 7
69.3 11.02 11
69.4 16.37 16
69.5 19.15 19
69.6 16.46 16
69.7 10.41 10
69.9 8.43 8
70.0 14.72 14
70.1 20.0 19
70.2 20.19 20
70.3 15.9 15
71.2 9.01 9
71.3 11.41 11
71.4 13.53 13
71.5 13.77 13
71.8 11.97 11
71.9 15.02 15
72.0 18.09 18
72.1 18.64 18
72.2 15.68 15
72.3 10.8 10
72.5 8.77 8
72.6 12.81 12
72.7 15.63 15
72.8 14.69 14
73.0 10.33 10
73.1 12.53 12
73.2 16.54 16
73.3 18.61 18
73.4 16.57 16
73.5 12.11 12
73.7 10.17 10
73.8 13.79 13
73.9 17.01 16
74.0 17.76 17
74.1 15.98 15
74.2 12.81 12
74.4 10.24 10
74.5 13.29 13
74.6 16.46 16
74.7 16.16 16
74.8 12.27 12
75.0 9.69 9
75.1 15.02 15
75.2 19.64 19
75.3 18.83 18
75.4 13.41 13
75.6 10.65 10
75.7 16.56 16
75.8 20.88 20
75.9 19.44 19
76.0 13.45 13
76.2 6.14 6
76.3 9.33 9
76.4 14.59 14
76.5 17.79 17
76.6 16.32 16
76.7 11.55 11
76.9 8.81 8
77.0 14.96 14
77.1 22.01 21
77.2 24.28 24
77.3 19.34 19
77.4 10.83 10
77.6 7.79 7
77.7 15.69 15
77.8 22.94 22
77.9 23.63 23
78.0 16.88 16
78.2 5.18 5
78.3 10.16 10
78.4 17.73 17
78.5 20.64 20
78.6 17.71 17
78.7 13.77 13
80.1 6.24 6
80.2 10.62 10
80.3 17.13 17
80.4 21.4 21
80.5 20.49 20
80.6 15.13 15
80.8 8.67 8
80.9 12.59 12
81.0 17.53 17
81.1 19.15 19
81.2 16.91 16
81.4 13.41 13
81.5 16.77 16
81.6 21.28 21
81.7 22.25 22
81.8 17.61 17
82.1 11.1 11
82.2 18.06 18
82.3 22.88 22
82.4 21.72 21
82.5 15.87 15
84.6 7.71 7
84.7 9.44 9
84.8 12.21 12
84.9 13.44 13
85.0 11.47 11
85.2 7.98 7
85.3 12.35 12
85.4 18.14 18
85.5 20.03 20
85.6 16.03 16
85.7 9.6 9
85.9 8.67 8
86.0 14.97 14
86.1 20.01 19
86.2 19.88 19
86.3 15.21 15
86.5 9.63 9
86.6 12.72 12
86.7 16.62 16
86.8 17.95 17
86.9 15.49 15
87.2 10.64 10
87.3 16.29 16
87.4 20.54 20
87.5 19.4 19
87.6 13.82 13
87.7 8.54 8
87.9 8.64 8
88.0 10.91 10
88.1 12.4 12
88.2 13.15 13
88.3 13.76 13
88.4 14.49 14
88.5 15.52 15
88.6 16.51 16
88.7 16.48 16
88.8 14.53 14
89.0 10.19 10
89.1 12.43 12
89.2 16.77 16
89.3 19.74 19
89.4 18.73 18
89.5 14.13 14
90.3 9.98 9
90.4 12.25 12
90.5 15.82 15
90.6 17.9 17
90.7 16.3 16
91.0 10.65 10
91.1 15.63 15
91.2 19.63 19
91.3 19.07 19
91.4 14.19 14
91.6 9.25 9
91.7 14.51 14
91.8 20.57 20
91.9 21.98 21
92.0 17.45 17
92.1 10.85 10
92.3 9.82 9
92.4 15.52 15
92.5 19.36 19
92.6 17.85 17
92.7 12.43 12
92.9 7.69 7
93.0 12.08 12
93.1 17.61 17
93.2 19.74 19
93.3 16.08 16
93.6 8.49 8
93.7 15.57 15
93.8 20.08 20
93.9 18.27 18
94.0 12.62 12
94.2 10.41 10
94.3 15.41 15
94.4 18.45 18
94.5 15.9 15
94.6 9.29 9
94.8 3.36 3
94.9 8.81 8
95.0 15.89 15
95.1 18.92 18
95.2 15.66 15
96.1 8.59 8
96.2 14.53 14
96.3 20.19 20
96.4 21.95 21
96.5 19.12 19
96.6 14.17 14
96.8 12.37 12
96.9 16.62 16
97.0 19.47 19
97.1 18.09 18
97.3 12.33 12
97.4 15.05 15
97.5 20.56 20
97.6 24.36 24
97.7 22.97 22
97.8 17.15 17
98.0 10.27 10
98.1 14.56 14
98.2 19.71 19
98.3 20.4 20
98.4 15.33 15
98.5 8.14 8
98.7 6.41 6
98.8 12.09 12
98.9 16.41 16
99.0 16.0 15
99.3 11.01 10
99.4 16.65 16
99.5 21.08 21
99.6 20.7 20
99.7 16.53 16
100.5 6.43 6
100.6 9.39 9
100.7 15.28 15
100.8 19.29 19
100.9 18.37 18
101.0 13.42 13
101.3 8.41 8
101.4 14.14 14
101.5 18.94 18
101.6 18.67 18
101.7 13.82 13
101.9 11.44 11
102.0 16.73 16
102.1 19.58 19
102.2 16.35 16
102.3 9.77 9
102.5 7.95 7
102.6 13.39 13
102.7 17.09 17
102.8 16.11 16
102.9 11.74 11
103.1 7.21 7
103.2 10.91 10
103.3 16.17 16
103.4 19.13 19
103.5 17.49 17
103.6 12.56 12
103.8 7.65 7
103.9 10.54 10
104.0 13.73 13
104.1 14.17 14
104.2 12.16 12
104.3 11.02 11
104.4 13.93 13
104.5 19.95 19
104.6 24.19 24
104.7 22.4 22
104.8 15.28 15
105.0 6.49 6
105.1 10.83 10
105.2 16.67 16
105.3 18.78 18
105.4 16.13 16
105.5 11.57 11
105.7 9.47 9
105.8 13.12 13
105.9 16.78 16
106.0 17.31 17
106.1 14.13 14
106.3 8.17 8
106.4 10.73 10
106.5 15.97 15
106.6 19.84 19
106.7 19.23 19
106.8 15.15 15
107.6 8.61 8
107.7 11.77 11
107.8 15.49 15
107.9 17.02 17
108.0 15.66 15
108.2 11.07 11
108.3 12.89 12
108.4 17.33 17
108.5 20.01 19
108.6 17.55 17
108.7 11.49 11
108.9 7.66 7
109.0 12.35 12
109.1 17.26 17
109.2 18.32 18
109.3 14.3 14
109.5 6.27 6
109.6 10.59 10
109.7 18.11 18
109.8 22.67 22
109.9 20.89 20
110.0 14.54 14
110.2 7.58 7
110.3 11.28 11
110.4 15.65 15
110.5 16.3 16
110.6 12.46 12
110.8 6.11 6
110.9 10.0 9
111.0 16.62 16
111.1 20.65 20
111.2 18.7 18
111.3 12.57 12
111.5 9.92 9
111.6 15.81 15
111.7 20.11 20
111.8 18.94 18
111.9 13.82 13
112.1 9.85 9
112.2 14.08 14
112.3 18.3 18
112.4 18.78 18
112.5 15.31 15
112.7 10.37 10
112.8 13.81 13
112.9 18.72 18
113.0 20.75 20
113.1 17.76 17
113.2 12.03 12
113.4 8.11 8
113.5 12.13 12
113.6 17.13 17
113.7 19.77 19
113.8 18.24 18
113.9 13.92 13
114.1 11.95 11
114.2 16.56 16
114.3 20.2 20
114.4 19.13 19
114.5 13.97 13
115.2 6.33 6
115.3 8.14 8
115.4 14.88 14
115.5 22.06 22
115.6 23.76 23
115.7 18.64 18
115.8 11.42 11
116.0 10.7 10
116.1 15.47 15
116.2 17.49 17
116.3 14.64 14
116.4 9.05 9
116.6 7.58 7
116.7 13.2 13
116.8 17.87 17
116.9 18.53 18
117.0 15.68 15
117.9 7.26 7
118.0 13.13 13
118.1 18.92 18
118.2 20.11 20
118.3 16.11 16
118.5 10.54 10
118.6 14.37 14
118.7 18.33 18
118.8 18.08 18
118.9 13.89 13
119.2 10.53 10
119.3 14.3 14
119.4 16.72 16
119.5 15.37 15
119.8 9.44 9
119.9 15.98 15
120.0 21.96 21
120.1 21.87 21
120.2 14.65 14
120.4 1.71 1
120.5 7.13 7
120.6 17.25 17
120.7 23.52 23
120.8 21.29 21
120.9 13.92 13
121.1 10.01 9
121.2 14.96 14
121.3 17.84 17
121.4 15.63 15
121.5 10.41 10
121.7 8.93 8
121.8 14.88 14
121.9 20.41 20
122.0 20.83 20
122.1 15.85 15
122.3 9.39 9
122.4 12.78 12
122.5 16.53 16
122.6 16.83 16
122.7 13.01 12
122.9 6.62 6
123.0 10.85 10
123.1 17.5 17
123.2 20.89 20
123.3 18.41 18
123.4 12.81 12
123.6 10.13 10
123.7 14.48 14
123.8 18.25 18
123.9 18.37 18
124.0 14.62 14
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125.1 16.65 16
125.2 16.4 16
125.3 12.46 12
125.5 7.76 7
125.6 11.57 11
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125.8 19.07 19
125.9 15.81 15
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126.3 12.46 12
126.4 16.22 16
126.5 15.21 15
126.6 10.35 10
126.8 7.44 7
126.9 13.1 13
127.0 18.67 18
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127.2 15.98 15
127.5 12.0 11
127.6 16.83 16
127.7 20.49 20
127.8 19.82 19
127.9 15.39 15
128.1 11.42 11
128.2 15.76 15
128.3 20.17 20
128.4 20.43 20
128.5 16.03 16
129.3 11.18 11
129.4 12.77 12
129.5 17.1 17
129.6 21.13 21
129.7 20.8 20
129.8 14.96 14
130.1 8.41 8
130.2 14.43 14
130.3 17.84 17
130.4 16.56 16
130.5 12.4 12
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131.5 13.81 13
131.6 14.35 14
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131.9 9.61 9
132.0 13.84 13
132.1 18.49 18
132.2 19.34 19
132.3 15.85 15
132.5 9.97 9
132.6 12.46 12
132.7 16.83 16
132.8 19.98 19
132.9 19.9 19
133.0 16.88 16
133.1 13.15 13
133.3 11.58 11
133.4 13.92 13
133.5 15.97 15
133.6 15.61 15
133.9 12.24 12
134.0 16.65 16
134.1 19.26 19
134.2 16.83 16
134.3 11.13 11
134.5 7.36 7
134.6 11.47 11
134.7 15.74 15
134.8 17.68 17
134.9 17.04 17
135.0 15.63 15
135.1 15.57 15
135.2 17.5 17
135.3 19.56 19
135.4 18.97 18
135.5 14.85 14
135.6 9.36 9
135.8 7.82 7
135.9 13.71 13
136.0 19.77 19
136.1 21.0 20
136.2 15.87 15
137.0 5.98 5
137.1 11.9 11
137.2 19.24 19
137.3 22.43 22
137.4 19.42 19
137.5 13.36 13
137.7 10.67 10
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137.9 16.11 16
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138.5 17.58 17
138.6 17.82 17
138.7 15.53 15
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139.4 14.17 14
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140.4 13.84 13
140.5 16.85 16
140.6 16.33 16
140.7 12.13 12
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141.0 12.14 12
141.1 17.34 17
141.2 18.46 18
141.3 14.85 14
141.6 9.97 9
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141.8 16.19 16
141.9 14.27 14
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142.2 12.19 12
142.3 17.92 17
142.4 20.28 20
142.5 16.75 16
142.6 10.4 10
142.8 8.61 8
142.9 14.56 14
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143.3 14.67 14
143.5 13.77 13
143.6 16.89 16
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143.8 17.28 17
143.9 13.95 13
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144.9 15.18 15
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145.5 12.19 12
145.6 19.28 19
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146.5 15.28 15
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147.5 20.0 19
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147.7 12.69 12
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148.4 12.99 12
148.6 8.65 8
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149.3 13.81 13
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150.4 6.59 6
150.5 10.43 10
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150.9 17.97 17
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151.9 16.69 16
152.0 19.39 19
152.1 17.92 17
152.2 13.26 13
152.4 10.37 10
152.5 14.43 14
152.6 17.49 17
152.7 16.0 15
152.8 10.49 10
153.0 6.81 6
153.1 13.55 13
153.2 20.56 20
153.3 22.35 22
153.4 17.98 17
153.5 10.88 10
153.7 3.74 3
153.8 7.04 7
153.9 13.28 13
154.0 18.84 18
154.1 20.22 20
154.2 16.88 16
154.4 11.9 11
154.5 15.5 15
154.6 19.08 19
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154.8 12.22 12
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155.1 9.18 9
155.2 15.65 15
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155.4 13.25 13
155.7 7.34 7
155.8 12.51 12
155.9 15.02 15
156.0 13.23 13
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156.3 12.3 12
156.4 15.95 15
156.5 17.58 17
156.6 16.13 16
156.7 12.48 12
156.9 9.18 9
157.0 12.69 12
157.1 16.73 16
157.2 17.41 17
157.3 13.65 13
157.5 7.36 7
157.6 11.34 11
157.7 17.17 17
157.8 19.21 19
157.9 15.28 15
158.0 8.7 8
158.2 6.75 6
158.3 12.72 12
158.4 18.43 18
158.5 19.64 19
158.6 15.69 15
158.8 8.13 8
158.9 11.36 11
159.0 17.12 17
159.1 20.73 20
159.2 19.71 19
159.3 15.61 15
159.5 12.7 12
159.6 15.47 15
159.7 17.49 17
159.8 16.43 16
159.9 13.01 12
160.1 11.15 11
160.2 15.63 15
160.3 19.92 19
160.4 19.21 19
160.5 12.72 12
160.7 4.27 4
160.8 10.21 10
160.9 17.73 17
161.0 20.12 20
161.1 15.79 15
161.2 8.65 8
161.4 4.24 4
161.5 8.88 8
161.6 14.96 14
161.7 19.12 19
161.8 19.63 19
161.9 17.49 17
162.6 11.07 11
162.7 12.65 12
162.8 16.56 16
162.9 19.63 19
163.0 18.64 18
163.1 13.61 13
163.3 9.25 9
163.4 14.45 14
163.5 19.4 19
163.6 19.07 19
163.7 13.45 13
163.9 7.07 7
164.0 11.89 11
164.1 17.65 17
164.2 19.23 19
164.3 15.25 15
164.6 7.73 7
164.7 15.15 15
164.8 21.61 21
164.9 21.42 21
165.0 14.51 14
165.2 4.5 4
165.3 9.25 9
165.4 16.37 16
165.5 19.87 19
165.6 17.39 17
165.7 11.87 11
165.9 9.84 9
166.0 14.7 14
166.1 19.26 19
166.2 20.3 20
166.3 17.52 17
167.2 7.49 7
167.3 13.98 13
167.4 19.31 19
167.5 19.08 19
167.6 14.27 14
167.8 10.51 10
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//
