MassBank Record: MSBNK-RIKEN_NPDepo-NGA01404
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01404
RECORD_TITLE: Ugaferin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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: splash10-0gb9-0940000000-1531c0bc544bec0c8e75
PK$NUM_PEAK: 330
PK$PEAK: m/z int. rel.int.
80.5 1.12 1
80.6 2.39 2
80.7 5.14 5
80.8 9.06 9
80.9 12.47 12
81.0 13.86 13
81.1 13.29 13
81.2 11.52 11
81.3 8.74 8
81.4 5.14 5
81.5 1.8 1
94.3 1.27 1
94.4 2.87 2
94.5 4.87 4
94.6 7.0 6
94.7 9.41 9
94.8 12.56 12
94.9 16.6 16
95.0 20.61 20
95.1 22.69 22
95.2 21.05 21
95.3 15.63 15
95.4 8.57 8
95.5 2.77 2
96.7 2.1 2
96.8 3.35 3
96.9 4.93 4
97.0 6.28 6
97.1 6.58 6
97.2 5.4 5
97.3 3.23 3
104.7 2.16 2
104.8 3.41 3
104.9 5.3 5
105.0 7.27 7
105.1 8.36 8
105.2 7.95 7
105.3 6.22 6
105.4 3.84 3
105.5 1.63 1
106.5 2.23 2
106.6 3.24 3
106.7 4.84 4
106.8 7.31 7
106.9 10.08 10
107.0 12.02 12
107.1 12.25 12
107.2 10.58 10
107.3 7.44 7
107.4 3.86 3
108.4 1.08 1
108.5 2.03 2
108.6 4.28 4
108.7 7.84 7
108.8 11.68 11
108.9 14.65 14
109.0 16.47 16
109.1 17.2 17
109.2 16.29 16
109.3 13.14 13
109.4 8.31 8
109.5 3.59 3
118.5 1.81 1
118.6 3.28 3
118.7 5.12 5
118.8 6.92 6
118.9 8.08 8
119.0 8.14 8
119.1 7.1 7
119.2 5.44 5
119.3 3.65 3
120.4 1.42 1
120.5 2.5 2
120.6 4.29 4
120.7 7.32 7
120.8 11.45 11
120.9 15.54 15
121.0 18.26 18
121.1 19.22 19
121.2 18.77 18
121.3 16.87 16
121.4 12.98 12
121.5 7.51 7
121.6 2.45 2
122.4 1.93 1
122.5 3.38 3
122.6 5.38 5
122.7 8.34 8
122.8 12.63 12
122.9 17.46 17
123.0 20.97 20
123.1 21.98 21
123.2 20.78 20
123.3 17.75 17
123.4 12.77 12
123.5 6.65 6
123.6 1.86 1
134.5 2.44 2
134.6 4.72 4
134.7 8.77 8
134.8 14.09 14
134.9 19.28 19
135.0 23.06 23
135.1 25.14 25
135.2 25.36 25
135.3 22.66 22
135.4 16.4 16
135.5 8.38 8
135.6 2.03 2
136.7 1.88 1
136.8 3.3 3
136.9 4.86 4
137.0 6.08 6
137.1 6.8 6
137.2 7.03 7
137.3 6.43 6
137.4 4.72 4
137.5 2.43 2
144.4 1.2 1
144.5 2.79 2
144.6 4.55 4
144.7 6.64 6
144.8 9.54 9
144.9 12.94 12
145.0 15.6 15
145.1 16.59 16
145.2 15.94 15
145.3 13.85 13
145.4 10.28 10
145.5 5.78 5
145.6 1.93 1
146.5 1.04 1
146.6 2.25 2
146.7 4.63 4
146.8 7.82 7
146.9 10.67 10
147.0 12.16 12
147.1 12.12 12
147.2 10.91 10
147.3 8.89 8
147.4 6.29 6
147.5 3.48 3
148.7 2.0 1
148.8 3.82 3
148.9 6.32 6
149.0 8.77 8
149.1 10.49 10
149.2 10.99 10
149.3 9.68 9
149.4 6.53 6
149.5 2.81 2
150.6 2.32 2
150.7 4.36 4
150.8 6.67 6
150.9 8.63 8
151.0 9.96 9
151.1 10.68 10
151.2 10.66 10
151.3 9.45 9
151.4 6.75 6
151.5 3.32 3
158.3 1.54 1
158.4 3.6 3
158.5 5.7 5
158.6 7.42 7
158.7 9.88 9
158.8 14.55 14
158.9 20.99 20
159.0 26.82 26
159.1 29.99 29
159.2 29.71 29
159.3 25.55 25
159.4 17.66 17
159.5 8.38 8
159.6 1.43 1
160.4 1.55 1
160.5 2.92 2
160.6 5.43 5
160.7 9.7 9
160.8 16.0 15
160.9 23.54 23
161.0 30.53 30
161.1 35.13 35
161.2 36.32 36
161.3 33.42 33
161.4 26.0 25
161.5 15.35 15
161.6 5.34 5
161.7 0.1 0
162.6 1.98 1
162.7 3.07 3
162.8 5.3 5
162.9 8.8 8
163.0 12.35 12
163.1 14.02 14
163.2 12.85 12
163.3 9.49 9
163.4 5.49 5
163.5 2.21 2
174.6 1.78 1
174.7 2.93 2
174.8 4.57 4
174.9 6.57 6
175.0 8.91 8
175.1 11.35 11
175.2 12.54 12
175.3 10.92 10
175.4 6.72 6
175.5 2.44 2
176.7 2.71 2
176.8 4.06 4
176.9 6.3 6
177.0 8.82 8
177.1 10.44 10
177.2 10.53 10
177.3 9.09 9
177.4 6.45 6
177.5 3.38 3
178.8 2.22 2
178.9 3.37 3
179.0 4.71 4
179.1 5.82 5
179.2 6.21 6
179.3 5.54 5
179.4 3.91 3
179.5 1.99 1
188.8 1.65 1
188.9 2.99 2
189.0 4.36 4
189.1 4.93 4
189.2 4.48 4
189.3 3.58 3
189.4 2.69 2
189.5 1.76 1
189.6 0.79 0
189.7 0.14 0
189.8 0.03 0
189.9 0.07 0
190.0 0.13 0
190.1 0.24 0
190.2 0.52 0
190.3 1.12 1
190.4 2.28 2
190.5 4.49 4
190.6 7.72 7
190.7 11.78 11
190.8 16.85 16
190.9 23.79 23
191.0 33.07 33
191.1 42.97 42
191.2 49.89 49
191.3 50.77 50
191.4 44.62 44
191.5 32.4 32
191.6 17.38 17
191.7 4.82 4
191.8 0.0 0
194.3 1.5 1
194.4 3.09 3
194.5 5.25 5
194.6 8.24 8
194.7 13.67 13
194.8 23.02 22
194.9 34.61 34
195.0 43.7 43
195.1 46.42 46
195.2 42.22 42
195.3 32.67 32
195.4 20.24 20
195.5 8.51 8
195.6 1.53 1
200.3 1.81 1
200.4 3.49 3
200.5 5.44 5
200.6 8.11 8
200.7 13.51 13
200.8 24.26 24
200.9 40.4 40
201.0 56.72 56
201.1 66.19 66
201.2 66.91 66
201.3 62.07 62
201.4 52.75 52
201.5 36.97 36
201.6 17.3 17
201.7 2.2 2
212.6 3.42 3
212.7 4.8 4
212.8 6.97 6
212.9 9.42 9
213.0 11.22 11
213.1 11.72 11
213.2 10.71 10
213.3 8.19 8
213.4 4.71 4
213.5 1.52 1
218.3 0.93 0
218.4 3.06 3
218.5 6.67 6
218.6 11.76 11
218.7 19.34 19
218.8 31.71 31
218.9 50.3 50
219.0 72.44 72
219.1 91.31 91
219.2 100.0 99
219.3 94.91 94
219.4 76.08 76
219.5 47.85 47
219.6 19.62 19
219.7 1.51 1
236.7 2.18 2
236.8 4.38 4
236.9 8.71 8
237.0 14.24 14
237.1 19.21 19
237.2 22.01 21
237.3 21.53 21
237.4 17.28 17
237.5 10.34 10
237.6 3.56 3
448.8 3.28 3
448.9 4.68 4
449.0 6.64 6
449.1 8.98 8
449.2 11.27 11
449.3 12.59 12
449.4 11.69 11
449.5 8.18 8
449.6 3.59 3
//
system version 2.2.6-SNAPSHOT
