MassBank Record: MSBNK-RIKEN_NPDepo-NGA01403
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01403
RECORD_TITLE: Ugaferin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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: splash10-0uxr-1920000000-6cde59e685d171498717
PK$NUM_PEAK: 409
PK$PEAK: m/z int. rel.int.
68.6 3.03 3
68.7 4.75 4
68.8 7.23 7
68.9 9.52 9
69.0 10.52 10
69.1 9.9 9
69.2 7.95 7
69.3 5.13 5
69.4 2.26 2
80.3 1.97 1
80.4 3.45 3
80.5 5.04 5
80.6 7.38 7
80.7 11.66 11
80.8 17.95 17
80.9 24.2 24
81.0 27.98 27
81.1 28.78 28
81.2 27.09 27
81.3 22.48 22
81.4 14.78 14
81.5 6.38 6
81.6 0.88 0
82.5 1.3 1
82.6 2.87 2
82.7 5.19 5
82.8 7.54 7
82.9 9.05 9
83.0 9.27 9
83.1 8.35 8
83.2 6.84 6
83.3 5.09 5
83.4 3.2 3
84.6 2.08 2
84.7 3.65 3
84.8 5.86 5
84.9 7.58 7
85.0 7.6 7
85.1 6.01 6
85.2 4.09 4
92.6 2.7 2
92.7 4.18 4
92.8 6.67 6
92.9 9.72 9
93.0 12.25 12
93.1 13.09 13
93.2 11.94 11
93.3 9.42 9
93.4 6.28 6
93.5 3.13 3
94.3 1.25 1
94.4 2.52 2
94.5 4.85 4
94.6 9.84 9
94.7 18.35 18
94.8 28.48 28
94.9 36.89 36
95.0 42.16 42
95.1 44.84 44
95.2 44.03 43
95.3 37.08 37
95.4 24.06 24
95.5 10.11 10
95.6 1.14 1
96.6 1.95 1
96.7 3.63 3
96.8 5.98 5
96.9 8.2 8
97.0 9.83 9
97.1 11.01 10
97.2 11.25 11
97.3 9.47 9
97.4 5.8 5
97.5 2.08 2
104.5 1.5 1
104.6 2.85 2
104.7 5.33 5
104.8 8.6 8
104.9 12.23 12
105.0 15.83 15
105.1 18.14 18
105.2 17.05 17
105.3 11.96 11
105.4 5.42 5
105.5 0.85 0
106.3 0.7 0
106.4 2.3 2
106.5 5.24 5
106.6 9.59 9
106.7 15.14 15
106.8 21.51 21
106.9 27.91 27
107.0 32.74 32
107.1 34.11 34
107.2 30.93 30
107.3 23.57 23
107.4 14.02 14
107.5 5.39 5
107.6 0.95 0
108.2 1.34 1
108.3 2.84 2
108.4 4.85 4
108.5 7.39 7
108.6 10.88 10
108.7 15.72 15
108.8 21.59 21
108.9 27.43 27
109.0 32.28 32
109.1 35.77 35
109.2 37.0 36
109.3 33.69 33
109.4 24.52 24
109.5 12.36 12
109.6 2.81 2
110.5 1.74 1
110.6 3.09 3
110.7 4.68 4
110.8 6.19 6
110.9 7.48 7
111.0 8.69 8
111.1 9.79 9
111.2 9.96 9
111.3 8.28 8
111.4 5.02 5
111.5 1.84 1
118.4 0.92 0
118.5 2.2 2
118.6 4.69 4
118.7 8.48 8
118.8 12.82 12
118.9 16.52 16
119.0 18.7 18
119.1 18.85 18
119.2 16.45 16
119.3 11.6 11
119.4 5.79 5
119.5 1.42 1
120.4 3.31 3
120.5 4.6 4
120.6 8.26 8
120.7 15.97 15
120.8 27.16 27
120.9 38.33 38
121.0 45.11 45
121.1 45.86 45
121.2 42.22 42
121.3 35.67 35
121.4 25.83 25
121.5 13.64 13
121.6 3.35 3
122.4 2.53 2
122.5 4.27 4
122.6 7.79 7
122.7 13.61 13
122.8 21.73 21
122.9 30.97 30
123.0 38.88 38
123.1 42.74 42
123.2 41.36 41
123.3 35.21 35
123.4 25.41 25
123.5 13.96 13
123.6 4.29 4
132.5 1.32 1
132.6 2.78 2
132.7 5.23 5
132.8 8.68 8
132.9 12.63 12
133.0 15.89 15
133.1 16.81 16
133.2 14.51 14
133.3 9.83 9
133.4 4.82 4
133.5 1.45 1
134.4 2.39 2
134.5 4.14 4
134.6 8.08 8
134.7 14.69 14
134.8 23.54 23
134.9 34.04 34
135.0 45.11 45
135.1 53.93 53
135.2 56.18 56
135.3 48.86 48
135.4 33.38 33
135.5 15.82 15
135.6 3.19 3
136.6 1.85 1
136.7 3.48 3
136.8 5.93 5
136.9 8.52 8
137.0 10.65 10
137.1 12.18 12
137.2 12.64 12
137.3 10.94 10
137.4 7.03 7
137.5 2.74 2
144.4 2.54 2
144.5 4.6 4
144.6 9.0 8
144.7 16.14 16
144.8 25.12 25
144.9 33.89 33
145.0 40.1 40
145.1 42.35 42
145.2 40.63 40
145.3 35.16 35
145.4 25.9 25
145.5 14.3 14
145.6 4.32 4
146.5 2.15 2
146.6 3.25 3
146.7 6.0 5
146.8 10.45 10
146.9 14.99 14
147.0 17.5 17
147.1 17.28 17
147.2 15.25 15
147.3 12.34 12
147.4 8.67 8
147.5 4.54 4
147.6 1.14 1
148.6 2.51 2
148.7 5.08 5
148.8 9.96 9
148.9 15.84 15
149.0 20.01 19
149.1 20.68 20
149.2 18.15 18
149.3 13.78 13
149.4 8.77 8
149.5 4.15 4
150.5 1.34 1
150.6 3.32 3
150.7 6.94 6
150.8 11.18 11
150.9 14.48 14
151.0 16.44 16
151.1 17.79 17
151.2 18.62 18
151.3 17.28 17
151.4 12.49 12
151.5 5.82 5
151.6 0.76 0
158.3 1.99 1
158.4 4.04 4
158.5 6.78 6
158.6 10.77 10
158.7 17.57 17
158.8 28.51 28
158.9 42.21 42
159.0 54.42 54
159.1 61.44 61
159.2 62.03 61
159.3 55.43 55
159.4 40.95 40
159.5 21.85 21
159.6 5.92 5
159.7 0.0 0
160.3 1.5 1
160.4 3.4 3
160.5 6.01 6
160.6 9.55 9
160.7 15.55 15
160.8 25.52 25
160.9 38.18 38
161.0 49.21 49
161.1 55.26 55
161.2 56.34 56
161.3 52.94 52
161.4 43.35 43
161.5 27.39 27
161.6 10.51 10
161.7 0.1 0
162.4 1.31 1
162.5 3.97 3
162.6 8.29 8
162.7 13.48 13
162.8 18.33 18
162.9 22.19 22
163.0 25.17 25
163.1 27.1 27
163.2 27.17 27
163.3 24.34 24
163.4 18.25 18
163.5 10.25 10
163.6 3.23 3
172.6 2.96 2
172.7 4.44 4
172.8 6.58 6
172.9 9.37 9
173.0 12.12 12
173.1 14.04 14
173.2 14.82 14
173.3 14.06 14
173.4 11.14 11
173.5 6.49 6
173.6 2.12 2
174.5 0.69 0
174.6 2.64 2
174.7 6.24 6
174.8 10.39 10
174.9 13.52 13
175.0 15.48 15
175.1 16.98 16
175.2 17.49 17
175.3 15.42 15
175.4 10.6 10
175.5 5.15 5
175.6 1.48 1
176.5 1.28 1
176.6 2.63 2
176.7 5.93 5
176.8 11.48 11
176.9 18.03 18
177.0 23.29 23
177.1 25.1 25
177.2 22.66 22
177.3 16.99 16
177.4 10.31 10
177.5 4.73 4
177.6 1.25 1
188.7 1.47 1
188.8 2.83 2
188.9 4.73 4
189.0 6.5 6
189.1 7.36 7
189.2 7.09 7
189.3 6.07 6
189.4 4.71 4
189.5 3.15 3
190.4 1.08 1
190.5 3.12 3
190.6 6.92 6
190.7 12.59 12
190.8 20.26 20
190.9 30.08 30
191.0 41.13 41
191.1 50.84 50
191.2 56.07 56
191.3 54.56 54
191.4 45.63 45
191.5 31.0 30
191.6 15.25 15
191.7 3.92 3
194.3 2.45 2
194.4 3.78 3
194.5 7.5 7
194.6 15.46 15
194.7 27.41 27
194.8 41.11 41
194.9 54.2 54
195.0 64.82 64
195.1 70.7 70
195.2 68.38 68
195.3 55.18 55
195.4 33.45 33
195.5 11.82 11
195.6 0.07 0
200.3 1.3 1
200.4 3.74 3
200.5 7.28 7
200.6 11.83 11
200.7 20.24 20
200.8 36.6 36
200.9 60.26 60
201.0 83.4 83
201.1 97.34 97
201.2 100.0 99
201.3 93.85 93
201.4 78.95 78
201.5 54.32 54
201.6 25.56 25
201.7 4.14 4
212.4 1.74 1
212.5 3.08 3
212.6 5.52 5
212.7 8.74 8
212.8 11.67 11
212.9 13.81 13
213.0 15.82 15
213.1 17.63 17
213.2 17.21 17
213.3 12.9 12
213.4 6.36 6
213.5 1.29 1
218.3 1.12 1
218.4 4.15 4
218.5 8.48 8
218.6 13.61 13
218.7 20.9 20
218.8 32.59 32
218.9 48.38 48
219.0 64.39 64
219.1 75.92 75
219.2 80.1 80
219.3 75.22 75
219.4 60.21 60
219.5 37.5 37
219.6 14.89 14
219.7 1.11 1
236.8 1.46 1
236.9 3.28 3
237.0 5.55 5
237.1 7.68 7
237.2 8.99 8
237.3 8.66 8
237.4 6.36 6
237.5 3.1 3
//
