MassBank Record: MSBNK-RIKEN_NPDepo-NGA03487
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03487
RECORD_TITLE: 9,13-Epoxy-3,18-dihydroxy-15,16-labdanolide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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: splash10-0aor-4888980000-d0b5f050a43e565d3cc7
PK$NUM_PEAK: 4116
PK$PEAK: m/z int. rel.int.
50.9 6.99 6
51.0 10.0 9
51.1 16.28 16
51.2 20.33 20
51.3 18.21 18
51.4 11.84 11
51.6 8.96 8
51.7 14.83 14
51.8 20.04 20
51.9 20.57 20
52.0 15.86 15
52.1 8.93 8
52.3 7.01 7
52.4 13.62 13
52.5 19.21 19
52.6 19.32 19
52.7 14.0 13
52.9 4.85 4
53.0 8.86 8
53.1 16.07 16
53.2 19.88 19
53.3 16.65 16
53.4 9.16 9
53.6 5.93 5
53.7 13.92 13
53.8 22.52 22
53.9 25.81 25
54.0 21.91 21
54.1 14.45 14
54.3 9.39 9
54.4 13.09 13
54.5 16.46 16
54.6 16.45 16
54.7 13.09 13
54.9 10.74 10
55.0 14.87 14
55.1 18.16 18
55.2 17.4 17
55.3 13.65 13
55.5 11.7 11
55.6 15.71 15
55.7 18.95 18
55.8 17.95 17
55.9 12.92 12
56.1 7.07 7
56.2 11.39 11
56.3 17.07 17
56.4 18.71 18
56.5 14.59 14
56.7 7.51 7
56.8 11.64 11
56.9 17.62 17
57.0 20.52 20
57.1 18.57 18
57.4 13.16 13
57.5 18.23 18
57.6 21.57 21
57.7 19.94 19
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58.1 9.97 9
58.2 15.59 15
58.3 20.37 20
58.4 19.85 19
58.5 13.94 13
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59.0 17.1 17
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59.3 7.04 7
59.4 11.36 11
59.5 16.99 16
59.6 18.82 18
59.7 15.37 15
59.9 7.71 7
60.0 10.77 10
60.1 16.53 16
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60.4 10.99 10
60.6 8.18 8
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60.8 17.26 17
60.9 16.28 16
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61.4 18.79 18
61.5 19.46 19
61.6 14.81 14
61.8 5.87 5
61.9 9.52 9
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62.1 20.86 20
62.2 18.7 18
62.3 12.47 12
62.5 10.64 10
62.6 17.01 16
62.7 21.82 21
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62.9 15.47 15
63.2 10.0 9
63.3 14.73 14
63.4 18.07 18
63.5 17.29 17
63.6 13.11 13
63.8 10.72 10
63.9 15.23 15
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66.4 8.52 8
66.5 11.49 11
66.6 15.68 15
66.7 17.57 17
66.8 15.64 15
66.9 12.08 12
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67.8 17.45 17
67.9 19.6 19
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68.3 6.3 6
68.4 11.7 11
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68.6 18.37 18
68.7 13.61 13
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69.6 9.36 9
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69.9 15.39 15
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70.2 9.25 9
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70.4 17.24 17
70.5 18.1 18
70.6 14.56 14
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71.6 18.6 18
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76.1 19.24 19
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76.4 8.55 8
76.6 7.88 7
76.7 14.31 14
76.8 18.62 18
76.9 17.74 17
77.0 13.8 13
77.2 12.39 12
77.3 16.06 16
77.4 19.1 19
77.5 18.62 18
77.6 14.22 14
77.9 8.58 8
78.0 15.4 15
78.1 21.57 21
78.2 22.19 22
78.3 16.84 16
78.5 8.66 8
78.6 12.55 12
78.7 17.68 17
78.8 18.99 18
78.9 15.68 15
79.2 12.22 12
79.3 15.96 15
79.4 18.23 18
79.5 16.87 16
79.6 12.52 12
79.8 9.89 9
79.9 14.19 14
80.0 17.71 17
80.1 17.28 17
80.2 13.87 13
81.0 12.7 12
81.1 13.92 13
81.2 15.62 15
81.3 16.06 16
81.4 14.14 14
81.7 9.66 9
81.8 14.72 14
81.9 19.6 19
82.0 19.15 19
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82.3 3.34 3
82.4 8.52 8
82.5 16.43 16
82.6 21.13 21
82.7 20.05 20
82.8 15.18 15
84.2 6.51 6
84.3 9.83 9
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84.5 22.88 22
84.6 23.06 23
84.7 18.41 18
85.6 10.03 10
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85.8 17.07 17
85.9 16.54 16
86.0 12.84 12
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86.3 12.0 11
86.4 16.46 16
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86.6 14.26 14
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88.2 13.11 13
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88.4 21.24 21
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88.8 9.91 9
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89.2 9.3 9
89.4 7.05 7
89.5 14.86 14
89.6 21.63 21
89.7 22.02 21
89.8 16.32 16
90.0 7.83 7
90.1 11.88 11
90.2 18.21 18
90.3 21.4 21
90.4 19.02 19
90.5 13.39 13
91.3 6.13 6
91.4 8.47 8
91.5 12.41 12
91.6 14.23 14
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92.1 15.84 15
92.2 18.12 18
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92.8 20.21 20
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93.4 21.21 21
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97.5 13.65 13
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105.8 13.53 13
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//
