MassBank Record: MSBNK-RIKEN_NPDepo-NGA04357
ACCESSION: MSBNK-RIKEN_NPDepo-NGA04357
RECORD_TITLE: 9,13-Epoxy-3,15,16,18-labdanetetrol; 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$NAME: 9,13-Epoxy-3,15,16,18-labdanetetrol
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C20H36O5
CH$EXACT_MASS: 356.5069
CH$SMILES: C[C@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CCC(CO)(CCO)O2
CH$IUPAC: InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16-,17-,18-,19?,20+/m0/s1
CH$LINK: INCHIKEY
XYPPDQHBNJURHU-NSGLWTTCSA-N
CH$LINK: PUBCHEM
CID:12304971
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: splash10-0006-4988880000-ec57d9a0d2512df12d75
PK$NUM_PEAK: 4064
PK$PEAK: m/z int. rel.int.
50.7 8.45 8
50.8 11.86 11
50.9 16.44 16
51.0 18.23 18
51.1 15.36 15
51.3 7.87 7
51.4 11.15 11
51.5 17.62 17
51.6 21.24 21
51.7 18.01 17
51.8 10.1 10
52.0 4.24 4
52.1 9.92 9
52.2 15.83 15
52.3 17.57 17
52.4 14.82 14
52.6 9.53 9
52.7 12.59 12
52.8 17.91 17
52.9 20.88 20
53.0 18.3 18
53.2 9.48 9
53.3 13.11 13
53.4 20.0 19
53.5 23.13 23
53.6 19.31 19
53.7 11.88 11
53.9 8.53 8
54.0 14.53 14
54.1 20.09 20
54.2 20.24 20
54.3 14.07 14
54.6 8.09 8
54.7 14.8 14
54.8 18.45 18
54.9 16.83 16
55.0 11.81 11
55.2 5.51 5
55.3 8.14 8
55.4 13.01 12
55.5 16.0 15
55.6 14.31 14
55.9 9.63 9
56.0 14.92 14
56.1 17.69 17
56.2 15.22 15
56.5 9.63 9
56.6 14.92 14
56.7 17.42 17
56.8 14.82 14
56.9 10.14 10
57.1 8.67 8
57.2 12.37 12
57.3 16.83 16
57.4 19.73 19
57.5 19.01 18
57.6 14.87 14
57.8 10.44 10
57.9 14.9 14
58.0 20.09 20
58.1 21.2 21
58.2 17.03 17
58.3 11.17 11
58.5 10.02 10
58.6 14.48 14
58.7 17.3 17
58.8 15.02 15
58.9 8.97 8
59.1 6.98 6
59.2 13.58 13
59.3 18.08 18
59.4 16.91 16
60.3 6.17 6
60.4 9.09 9
60.5 13.28 13
60.6 15.02 15
60.7 12.72 12
61.0 9.48 9
61.1 13.8 13
61.2 16.39 16
61.3 14.9 14
61.4 10.12 10
61.6 6.0 5
61.7 11.08 11
61.8 16.98 16
61.9 17.77 17
62.0 11.91 11
62.2 3.01 3
62.3 8.55 8
62.4 16.47 16
62.5 20.78 20
62.6 19.43 19
62.7 14.68 14
62.9 10.73 10
63.0 14.82 14
63.1 18.62 18
63.2 17.64 17
63.3 12.25 12
63.5 8.16 8
63.6 12.69 12
63.7 16.71 16
63.8 17.15 17
63.9 14.07 14
64.0 9.68 9
64.2 8.26 8
64.3 12.84 12
64.4 17.3 17
64.5 17.84 17
64.6 14.16 14
64.8 10.29 10
64.9 15.14 15
65.0 20.0 19
65.1 19.73 19
65.2 14.73 14
65.4 11.81 11
65.5 16.98 16
65.6 20.53 20
65.7 19.06 19
65.8 13.99 13
66.0 8.65 8
66.1 11.74 11
66.2 16.64 16
66.3 20.0 19
66.4 18.7 18
66.5 12.64 12
66.7 2.45 2
66.8 6.05 6
66.9 14.24 14
67.0 21.39 21
67.1 22.52 22
67.2 17.28 17
68.0 9.46 9
68.1 16.32 16
68.2 23.03 23
68.3 23.35 23
68.4 16.96 16
69.3 11.2 11
69.4 17.3 17
69.5 23.08 23
69.6 23.96 23
69.7 18.82 18
70.0 11.64 11
70.1 17.96 17
70.2 21.15 21
70.3 18.48 18
70.4 13.11 13
70.6 11.91 11
70.7 15.93 15
70.8 17.89 17
70.9 15.71 15
71.0 11.37 11
71.2 9.68 9
71.3 13.35 13
71.4 16.37 16
71.5 16.1 16
71.6 12.42 12
71.8 6.54 6
71.9 10.0 9
72.0 15.88 15
72.1 19.33 19
72.2 17.3 17
72.3 11.81 11
72.5 8.43 8
72.6 12.86 12
72.7 16.93 16
72.8 17.77 17
72.9 15.54 15
73.1 11.86 11
73.2 14.51 14
73.3 18.94 18
73.4 21.22 21
73.5 18.55 18
73.6 12.91 12
73.8 11.37 11
73.9 16.59 16
74.0 19.87 19
74.1 18.3 18
74.2 13.77 13
74.4 10.22 10
74.5 12.45 12
74.6 14.41 14
74.7 14.04 14
75.0 9.41 9
75.1 13.58 13
75.2 19.41 19
75.3 22.72 22
75.4 20.75 20
75.5 14.68 14
75.7 7.08 7
75.8 10.61 10
75.9 16.03 16
76.0 18.5 18
76.1 16.1 16
76.4 11.98 11
76.5 17.08 17
76.6 20.12 20
76.7 18.26 18
76.8 12.91 12
77.0 8.58 8
77.1 12.28 12
77.2 15.24 15
77.3 14.16 14
77.6 10.1 10
77.7 14.95 14
77.8 18.55 18
77.9 17.94 17
78.0 13.89 13
78.2 11.32 11
78.3 15.85 15
78.4 19.41 19
78.5 17.84 17
78.6 11.86 11
78.8 5.37 5
78.9 10.17 10
79.0 16.79 16
79.1 20.07 20
79.2 17.42 17
79.3 10.63 10
79.5 4.21 4
79.6 9.41 9
79.7 15.83 15
79.8 18.67 18
79.9 16.07 16
80.0 10.44 10
80.2 8.38 8
80.3 15.14 15
80.4 21.15 21
80.5 21.02 20
80.6 15.05 15
80.8 7.69 7
80.9 12.59 12
81.0 18.79 18
81.1 20.61 20
81.2 16.47 16
82.1 8.4 8
82.2 12.96 12
82.3 16.15 16
82.4 14.87 14
82.5 10.39 10
82.7 6.74 6
82.8 10.95 10
82.9 16.07 16
83.0 17.62 17
83.1 14.43 14
83.3 9.65 9
83.4 12.55 12
83.5 15.22 15
83.6 15.09 15
83.7 13.01 12
84.0 11.35 11
84.1 13.23 13
84.2 15.14 15
84.3 15.27 15
84.4 13.13 13
84.6 9.43 9
84.7 11.54 11
84.8 15.9 15
84.9 19.26 19
85.0 18.13 18
85.1 12.94 12
85.3 8.21 8
85.4 12.06 12
85.5 15.95 15
85.6 16.76 16
85.7 14.21 14
85.9 11.08 11
86.0 14.63 14
86.1 18.43 18
86.2 18.26 18
86.3 13.62 13
86.6 9.16 9
86.7 13.53 13
86.8 16.22 16
86.9 15.78 15
87.8 2.28 2
87.9 6.1 6
88.0 13.53 13
88.1 19.36 19
88.2 19.68 19
88.3 14.73 14
88.5 6.93 6
88.6 10.59 10
88.7 16.44 16
88.8 19.26 19
88.9 16.86 16
89.7 4.34 4
89.8 7.62 7
89.9 13.89 13
90.0 18.06 18
90.1 17.05 17
90.2 12.47 12
90.4 10.17 10
90.5 14.24 14
90.6 17.5 17
90.7 16.76 16
90.8 12.06 12
91.0 6.59 6
91.1 12.13 12
91.2 19.75 19
91.3 22.91 22
91.4 18.57 18
91.5 10.07 10
91.7 4.53 4
91.8 10.49 10
91.9 16.86 16
92.0 18.99 18
92.1 16.22 16
92.2 11.98 11
92.9 4.61 4
93.0 7.13 7
93.1 12.01 11
93.2 15.56 15
93.3 14.92 14
93.4 10.56 10
93.6 5.64 5
93.7 9.65 9
93.8 14.43 14
93.9 15.93 15
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94.4 13.18 13
94.5 15.68 15
94.6 15.14 15
94.7 12.2 12
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95.1 16.17 16
95.2 14.78 14
95.5 8.16 8
95.6 14.92 14
95.7 21.02 20
95.8 21.51 21
95.9 16.91 16
96.0 11.69 11
96.8 9.26 9
96.9 13.75 13
97.0 17.18 17
97.1 16.39 16
97.2 12.1 12
97.4 6.54 6
97.5 8.97 8
97.6 13.87 13
97.7 18.13 18
97.8 17.99 17
97.9 12.94 12
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98.3 16.49 16
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98.5 10.19 10
98.7 2.6 2
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98.9 19.53 19
99.0 23.13 23
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99.2 11.91 11
99.4 11.32 11
99.5 14.8 14
99.6 16.37 16
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100.0 10.46 10
100.1 16.2 16
100.2 20.71 20
100.3 18.87 18
100.4 11.93 11
100.6 5.42 5
100.7 9.51 9
100.8 14.6 14
100.9 17.13 17
101.0 15.27 15
101.3 9.7 9
101.4 15.41 15
101.5 19.01 18
101.6 16.71 16
101.7 10.32 10
101.9 4.24 4
102.0 9.02 9
102.1 15.8 15
102.2 19.58 19
102.3 17.01 16
102.4 10.1 10
102.6 5.22 5
102.7 9.85 9
102.8 14.09 14
102.9 14.95 14
103.0 13.09 13
103.7 8.16 8
103.8 9.97 9
103.9 15.39 15
104.0 20.68 20
104.1 21.61 21
104.2 17.5 17
104.3 11.59 11
104.5 8.75 8
104.6 12.06 12
104.7 14.38 14
104.8 13.62 13
105.0 10.98 10
105.1 13.35 13
105.2 17.05 17
105.3 19.51 19
105.4 18.84 18
105.5 14.53 14
105.6 8.43 8
105.8 4.19 4
105.9 8.16 8
106.0 13.31 13
106.1 16.15 16
106.2 15.12 15
106.4 11.3 11
106.5 14.11 14
106.6 17.99 17
106.7 18.6 18
106.8 14.43 14
107.0 5.49 5
107.1 9.16 9
107.2 17.03 17
107.3 21.54 21
107.4 17.57 17
107.5 8.11 8
107.7 3.43 3
107.8 11.15 11
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108.0 19.01 18
108.1 14.8 14
108.9 9.29 9
109.0 11.91 11
109.1 16.61 16
109.2 18.72 18
109.3 15.8 15
109.4 10.29 10
109.6 7.42 7
109.7 11.08 11
109.8 14.24 14
109.9 14.19 14
110.0 10.9 10
110.2 7.99 7
110.3 12.99 12
110.4 19.06 19
110.5 21.32 21
110.6 17.89 17
110.7 11.49 11
110.9 6.42 6
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111.1 14.38 14
111.2 16.66 16
111.3 15.29 15
111.6 10.9 10
111.7 16.37 16
111.8 19.7 19
111.9 17.05 17
112.0 10.51 10
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112.3 14.95 14
112.4 20.8 20
112.5 20.68 20
112.6 14.85 14
112.8 7.65 7
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113.6 17.47 17
113.7 16.93 16
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114.8 13.04 13
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115.6 19.51 19
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115.8 15.27 15
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116.4 10.73 10
116.6 5.56 5
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116.9 21.07 21
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119.4 19.97 19
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119.7 11.22 11
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153.4 18.28 18
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158.4 15.27 15
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158.7 12.03 12
158.9 7.55 7
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160.4 18.38 18
160.5 16.71 16
160.6 11.0 10
160.8 7.87 7
160.9 14.29 14
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161.1 21.27 21
161.2 16.86 16
161.4 9.73 9
161.5 12.91 12
161.6 18.35 18
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599.1 6.37 6
599.2 9.24 9
599.3 16.47 16
599.4 22.42 22
599.5 22.79 22
599.6 18.16 18
//
system version 2.2.6-SNAPSHOT
