MassBank Record: MSBNK-RIKEN_NPDepo-NGA01402
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01402
RECORD_TITLE: Ugaferin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes
CH$NAME: Ugaferin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C25H36O7
CH$EXACT_MASS: 448.5615
CH$SMILES: COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3C(O)C2C(C)C)cc(OC)c1OC
CH$IUPAC: InChI=1S/C25H36O7/c1-14(2)20-17(11-15(3)9-8-10-25(4)23(32-25)21(20)26)31-24(27)16-12-18(28-5)22(30-7)19(13-16)29-6/h9,12-14,17,20-21,23,26H,8,10-11H2,1-7H3/b15-9-/t17-,20?,21?,23+,25-/m0/s1
CH$LINK: CAS
63026-58-4
CH$LINK: INCHIKEY
JOMAEHBZUXNYRX-LRWPUCEASA-N
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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4j-2910000000-f47e0904575171986fe9
PK$NUM_PEAK: 484
PK$PEAK: m/z int. rel.int.
56.6 2.09 2
56.7 3.45 3
56.8 5.45 5
56.9 7.28 7
57.0 8.03 8
57.1 7.28 7
57.2 5.26 5
57.3 2.76 2
66.5 1.27 1
66.6 2.88 2
66.7 4.72 4
66.8 5.71 5
66.9 5.29 5
67.0 4.16 4
67.1 3.36 3
67.2 3.05 3
67.3 2.54 2
67.4 1.55 1
67.5 0.57 0
67.6 0.12 0
67.7 0.15 0
67.8 0.34 0
67.9 0.54 0
68.0 0.66 0
68.1 0.74 0
68.2 0.95 0
68.3 1.41 1
68.4 2.16 2
68.5 3.19 3
68.6 4.76 4
68.7 7.38 7
68.8 11.25 11
68.9 15.55 15
69.0 18.87 18
69.1 20.11 20
69.2 18.68 18
69.3 14.43 14
69.4 8.39 8
69.5 2.89 2
80.2 1.55 1
80.3 3.02 3
80.4 5.17 5
80.5 7.95 7
80.6 11.94 11
80.7 18.73 18
80.8 29.52 29
80.9 42.07 42
81.0 50.71 50
81.1 50.99 50
81.2 43.66 43
81.3 32.6 32
81.4 20.75 20
81.5 9.87 9
81.6 2.32 2
82.5 3.27 3
82.6 4.74 4
82.7 7.08 7
82.8 10.36 10
82.9 14.0 13
83.0 16.71 16
83.1 16.86 16
83.2 13.57 13
83.3 8.01 8
83.4 2.89 2
84.6 1.86 1
84.7 3.34 3
84.8 5.53 5
84.9 7.82 7
85.0 9.14 9
85.1 8.66 8
85.2 6.44 6
85.3 3.52 3
92.5 3.58 3
92.6 5.9 5
92.7 10.45 10
92.8 17.16 17
92.9 24.44 24
93.0 29.79 29
93.1 31.17 31
93.2 27.93 27
93.3 20.76 20
93.4 11.77 11
93.5 4.11 4
94.3 0.92 0
94.4 3.35 3
94.5 8.23 8
94.6 15.64 15
94.7 26.15 26
94.8 40.59 40
94.9 57.16 57
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95.1 72.45 72
95.2 65.49 65
95.3 52.89 52
95.4 37.19 37
95.5 20.04 20
95.6 5.61 5
95.7 0.09 0
96.4 1.87 1
96.5 3.35 3
96.6 5.97 5
96.7 9.33 9
96.8 12.34 12
96.9 13.77 13
97.0 13.51 13
97.1 12.59 12
97.2 11.47 11
97.3 9.21 9
97.4 5.38 5
97.5 1.58 1
104.2 1.32 1
104.3 3.73 3
104.4 6.67 6
104.5 8.77 8
104.6 9.96 9
104.7 12.32 12
104.8 17.9 17
104.9 25.61 25
105.0 31.66 31
105.1 33.27 33
105.2 30.3 30
105.3 23.59 23
105.4 14.35 14
105.5 5.36 5
105.6 0.35 0
106.2 1.88 1
106.3 3.12 3
106.4 4.58 4
106.5 6.53 6
106.6 10.09 10
106.7 16.44 16
106.8 25.46 25
106.9 35.25 35
107.0 43.35 43
107.1 47.71 47
107.2 46.38 46
107.3 38.18 38
107.4 24.81 24
107.5 11.21 11
107.6 2.65 2
108.3 2.26 2
108.4 3.72 3
108.5 6.79 6
108.6 12.72 12
108.7 21.41 21
108.8 31.2 31
108.9 40.27 40
109.0 47.16 47
109.1 50.43 50
109.2 49.01 48
109.3 42.44 42
109.4 31.02 30
109.5 16.95 16
109.6 4.87 4
110.6 3.4 3
110.7 4.73 4
110.8 6.71 6
110.9 10.06 10
111.0 14.13 14
111.1 16.42 16
111.2 14.92 14
111.3 10.28 10
111.4 5.11 5
111.5 1.57 1
118.4 2.93 2
118.5 3.78 3
118.6 5.71 5
118.7 10.65 10
118.8 18.6 18
118.9 26.62 26
119.0 31.04 31
119.1 30.47 30
119.2 25.98 25
119.3 19.08 19
119.4 11.18 11
119.5 4.41 4
120.3 2.42 2
120.4 3.69 3
120.5 5.8 5
120.6 10.99 10
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120.8 34.09 34
120.9 45.79 45
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121.1 60.26 60
121.2 64.49 64
121.3 60.62 60
121.4 43.96 43
121.5 20.41 20
121.6 2.49 2
122.4 2.5 2
122.5 3.92 3
122.6 6.74 6
122.7 13.26 13
122.8 24.86 24
122.9 39.1 39
123.0 50.53 50
123.1 54.92 54
123.2 51.22 51
123.3 40.2 40
123.4 24.44 24
123.5 9.33 9
123.6 0.37 0
124.6 3.64 3
124.7 4.84 4
124.8 6.17 6
124.9 7.32 7
125.0 7.84 7
125.1 7.53 7
125.2 6.47 6
125.3 4.87 4
125.4 3.06 3
130.5 2.04 2
130.6 3.35 3
130.7 5.32 5
130.8 7.39 7
130.9 8.86 8
131.0 9.62 9
131.1 9.98 9
131.2 9.71 9
131.3 8.08 8
131.4 5.06 5
131.5 1.9 1
132.5 2.59 2
132.6 4.81 4
132.7 7.7 7
132.8 10.7 10
132.9 13.54 13
133.0 16.03 16
133.1 17.41 17
133.2 16.37 16
133.3 12.3 12
133.4 6.62 6
133.5 2.0 1
134.2 1.34 1
134.3 2.92 2
134.4 5.09 5
134.5 7.51 7
134.6 10.67 10
134.7 16.21 16
134.8 25.99 25
134.9 39.93 39
135.0 54.54 54
135.1 64.53 64
135.2 66.4 66
135.3 59.26 59
135.4 44.06 44
135.5 24.51 24
135.6 7.54 7
135.7 0.0 0
136.6 1.34 1
136.7 4.4 4
136.8 10.11 10
136.9 16.36 16
137.0 19.82 19
137.1 19.39 19
137.2 17.0 16
137.3 14.45 14
137.4 11.36 11
137.5 7.05 7
137.6 2.64 2
138.7 2.18 2
138.8 3.6 3
138.9 4.79 4
139.0 5.38 5
139.1 5.36 5
139.2 4.69 4
139.3 3.26 3
144.2 1.49 1
144.3 2.76 2
144.4 5.9 5
144.5 10.26 10
144.6 14.55 14
144.7 18.87 18
144.8 24.67 24
144.9 32.82 32
145.0 42.47 42
145.1 51.6 51
145.2 57.74 57
145.3 57.72 57
145.4 48.51 48
145.5 30.96 30
145.6 11.96 11
145.7 0.09 0
146.4 2.57 2
146.5 3.76 3
146.6 5.82 5
146.7 8.65 8
146.8 11.85 11
146.9 15.27 15
147.0 18.83 18
147.1 21.74 21
147.2 22.37 22
147.3 19.25 19
147.4 12.74 12
147.5 5.58 5
147.6 1.04 1
148.4 1.81 1
148.5 3.55 3
148.6 5.9 5
148.7 9.14 9
148.8 14.02 14
148.9 20.47 20
149.0 26.52 26
149.1 29.27 29
149.2 26.91 26
149.3 19.84 19
149.4 10.75 10
149.5 3.21 3
150.6 3.58 3
150.7 5.09 5
150.8 9.06 9
150.9 14.5 14
151.0 19.19 19
151.1 21.49 21
151.2 20.52 20
151.3 16.0 15
151.4 9.33 9
151.5 3.43 3
158.3 2.83 2
158.4 4.81 4
158.5 7.22 7
158.6 11.22 11
158.7 19.76 19
158.8 36.22 36
158.9 59.98 59
159.0 83.78 83
159.1 97.67 97
159.2 96.37 96
159.3 81.25 81
159.4 56.99 56
159.5 30.06 30
159.6 8.53 8
159.7 0.13 0
160.2 1.33 1
160.3 2.72 2
160.4 4.1 4
160.5 4.69 4
160.6 5.47 5
160.7 10.31 10
160.8 22.92 22
160.9 42.0 41
161.0 60.83 60
161.1 72.45 72
161.2 73.98 73
161.3 66.17 66
161.4 50.91 50
161.5 31.42 31
161.6 13.18 13
161.7 1.56 1
162.5 3.07 3
162.6 4.65 4
162.7 8.72 8
162.8 15.55 15
162.9 23.31 23
163.0 29.62 29
163.1 33.07 33
163.2 32.62 32
163.3 26.97 26
163.4 16.77 16
163.5 6.05 6
163.6 0.26 0
168.7 2.97 2
168.8 4.28 4
168.9 5.82 5
169.0 7.87 7
169.1 9.73 9
169.2 9.64 9
169.3 6.84 6
169.4 2.92 2
172.6 3.45 3
172.7 4.3 4
172.8 6.94 6
172.9 11.61 11
173.0 16.4 16
173.1 19.18 19
173.2 19.76 19
173.3 18.62 18
173.4 15.01 14
173.5 8.84 8
173.6 2.66 2
174.5 1.73 1
174.6 3.1 3
174.7 5.18 5
174.8 7.86 7
174.9 10.5 10
175.0 12.4 12
175.1 13.55 13
175.2 14.3 14
175.3 14.26 14
175.4 12.2 12
175.5 7.83 7
175.6 3.07 3
176.7 4.2 4
176.8 7.69 7
176.9 12.62 12
177.0 17.05 17
177.1 20.07 20
177.2 21.92 21
177.3 22.28 22
177.4 19.73 19
177.5 13.79 13
177.6 6.65 6
177.7 1.7 1
188.8 1.61 1
188.9 3.04 3
189.0 4.92 4
189.1 6.69 6
189.2 7.59 7
189.3 7.08 7
189.4 5.33 5
189.5 3.05 3
190.5 1.96 1
190.6 2.67 2
190.7 5.85 5
190.8 13.35 13
190.9 24.11 24
191.0 33.96 33
191.1 39.16 39
191.2 39.14 39
191.3 34.99 34
191.4 27.22 27
191.5 16.76 16
191.6 6.67 6
191.7 0.74 0
194.1 2.77 2
194.2 4.05 4
194.3 5.98 5
194.4 9.15 9
194.5 13.39 13
194.6 19.99 19
194.7 33.22 33
194.8 55.33 55
194.9 80.3 80
195.0 97.21 97
195.1 100.0 99
195.2 89.87 89
195.3 69.95 69
195.4 43.77 43
195.5 18.31 18
195.6 1.73 1
200.3 1.68 1
200.4 3.4 3
200.5 6.32 6
200.6 11.0 10
200.7 19.05 19
200.8 32.4 32
200.9 50.46 50
201.0 68.31 68
201.1 79.97 79
201.2 83.49 83
201.3 80.25 80
201.4 69.74 69
201.5 50.07 50
201.6 25.12 25
201.7 5.19 5
201.8 0.0 0
212.2 1.31 1
212.3 2.87 2
212.4 4.16 4
212.5 4.46 4
212.6 4.33 4
212.7 5.17 5
212.8 7.73 7
212.9 11.29 11
213.0 13.84 13
213.1 13.32 13
213.2 9.5 9
213.3 4.54 4
218.3 2.29 2
218.4 3.9 3
218.5 5.28 5
218.6 6.43 6
218.7 9.26 9
218.8 16.6 16
218.9 28.43 28
219.0 40.19 40
219.1 46.62 46
219.2 46.45 46
219.3 41.61 41
219.4 33.38 33
219.5 22.22 22
219.6 10.51 10
219.7 2.4 2
//
