MassBank Record: MSBNK-RIKEN_NPDepo-NGA03571
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03571
RECORD_TITLE: Kokanidin; 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, Coumarins, Coumarin terpenoids
CH$NAME: Kokanidin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C26H34O6
CH$EXACT_MASS: 442.5573
CH$SMILES: CC(=O)OC1CC[C@]2(C)C(CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C
CH$IUPAC: InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22?,25+,26+/m0/s1
CH$LINK: INCHIKEY
RIPKCRCUFJSKKD-FBQVDBQASA-N
CH$LINK: PUBCHEM
CID:126961508
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: splash10-03xu-4898880000-644401aa52f2f13953cb
PK$NUM_PEAK: 4195
PK$PEAK: m/z int. rel.int.
50.3 17.16 17
50.4 25.44 25
50.5 31.16 31
50.6 29.7 29
50.7 22.67 22
50.9 15.81 15
51.0 20.67 20
51.1 26.33 26
51.2 28.4 28
51.3 25.53 25
51.4 20.02 19
51.6 17.47 17
51.7 22.84 22
51.8 26.95 26
51.9 25.65 25
52.8 15.93 15
52.9 23.65 23
53.0 30.21 30
53.1 30.44 30
53.2 24.33 24
53.4 15.0 14
53.5 19.14 19
53.6 25.26 25
53.7 27.72 27
53.8 24.51 24
53.9 18.05 18
54.1 12.93 12
54.2 18.28 18
54.3 24.44 24
54.4 25.7 25
54.5 20.95 20
54.7 15.0 14
54.8 20.42 20
54.9 26.77 26
55.0 28.21 28
55.1 22.86 22
55.4 14.3 14
55.5 24.28 24
55.6 30.95 30
55.7 27.72 27
55.8 17.4 17
56.0 10.37 10
56.1 18.35 18
56.2 25.67 25
56.3 26.56 26
56.4 20.98 20
56.7 15.23 15
56.8 21.47 21
56.9 24.84 24
57.0 22.98 22
57.3 17.4 17
57.4 22.4 22
57.5 26.37 26
57.6 25.7 25
57.7 19.91 19
58.0 13.47 13
58.1 20.09 20
58.2 24.86 24
58.3 25.3 25
58.6 21.91 21
58.7 25.28 25
58.8 27.4 27
58.9 25.28 25
59.0 19.6 19
59.2 13.65 13
59.3 17.74 17
59.4 22.77 22
59.5 24.21 24
59.6 21.05 21
59.8 16.14 16
59.9 20.42 20
60.0 26.53 26
60.1 29.26 29
60.2 25.47 25
60.3 17.28 17
60.5 12.6 12
60.6 19.6 19
60.7 24.81 24
60.8 22.93 22
60.9 16.0 15
61.1 11.91 11
61.2 18.19 18
61.3 24.35 24
61.4 25.72 25
61.5 21.3 21
61.8 13.98 13
61.9 22.12 22
62.0 28.6 28
62.1 28.49 28
62.2 22.47 22
63.0 13.49 13
63.1 16.98 16
63.2 23.42 23
63.3 27.67 27
63.4 26.49 26
63.5 20.79 20
64.3 16.02 16
64.4 20.81 20
64.5 26.16 26
64.6 27.14 27
64.7 22.74 22
65.0 17.0 16
65.1 22.37 22
65.2 26.47 26
65.3 26.37 26
65.4 22.44 22
65.6 17.4 17
65.7 21.37 21
65.8 26.84 26
65.9 29.09 29
66.0 26.0 25
66.1 20.02 19
66.3 18.44 18
66.4 23.77 23
66.5 26.7 26
66.6 23.98 23
66.7 17.56 17
66.9 13.51 13
67.0 19.26 19
67.1 24.98 24
67.2 25.86 25
67.3 21.67 21
67.6 17.49 17
67.7 21.63 21
67.8 24.49 24
67.9 24.0 23
68.0 20.26 20
68.2 15.37 15
68.3 19.23 19
68.4 24.12 24
68.5 24.81 24
68.6 19.93 19
68.8 12.86 12
68.9 18.33 18
69.0 25.56 25
69.1 27.91 27
69.2 23.05 23
69.3 15.33 15
69.5 14.81 14
69.6 21.53 21
69.7 25.49 25
69.8 23.19 23
69.9 16.65 16
70.1 13.33 13
70.2 21.0 20
70.3 28.51 28
70.4 28.86 28
70.5 21.07 21
70.7 8.74 8
70.8 14.53 14
70.9 23.93 23
71.0 29.02 28
71.1 25.95 25
71.2 18.26 18
71.4 17.07 17
71.5 24.42 24
71.6 28.02 27
71.7 23.56 23
71.8 14.35 14
72.0 10.84 10
72.1 19.42 19
72.2 27.14 27
72.3 28.88 28
72.4 24.72 24
72.5 18.4 18
72.7 14.07 14
72.8 17.44 17
72.9 20.26 20
73.0 19.0 18
73.3 13.58 13
73.4 20.26 20
73.5 26.05 26
73.6 26.49 26
73.7 21.51 21
73.9 14.4 14
74.0 19.23 19
74.1 25.6 25
74.2 27.23 27
74.3 22.33 22
74.6 15.0 14
74.7 21.3 21
74.8 26.09 26
74.9 26.09 26
75.0 22.02 21
75.2 17.37 17
75.3 20.56 20
75.4 23.84 23
75.5 23.93 23
75.6 20.51 20
75.9 14.7 14
76.0 19.6 19
76.1 23.56 23
76.2 22.91 22
76.4 16.35 16
76.5 19.44 19
76.6 25.81 25
76.7 30.07 30
76.8 28.93 28
76.9 23.37 23
77.0 16.81 16
77.2 14.47 14
77.3 20.35 20
77.4 25.91 25
77.5 25.81 25
77.6 19.77 19
77.8 12.81 12
77.9 18.14 18
78.0 24.12 24
78.1 25.12 25
78.2 20.12 20
78.4 12.02 12
78.5 15.93 15
78.6 21.77 21
78.7 24.74 24
78.8 22.79 22
78.9 17.53 17
79.1 14.74 14
79.2 20.42 20
79.3 24.91 24
79.4 23.3 23
79.5 16.95 16
79.7 13.47 13
79.8 20.07 20
79.9 25.98 25
80.0 26.33 26
80.1 21.26 21
80.3 15.44 15
80.4 21.33 21
80.5 28.42 28
80.6 30.6 30
80.7 26.02 25
80.8 18.42 18
81.0 16.09 16
81.1 23.6 23
81.2 30.19 30
81.3 30.51 30
81.4 24.56 24
81.6 15.26 15
81.7 19.19 19
81.8 25.47 25
81.9 28.7 28
82.0 26.49 26
82.1 21.0 20
82.3 18.19 18
82.4 22.53 22
82.5 24.56 24
82.6 20.79 20
82.8 11.35 11
82.9 15.37 15
83.0 23.19 23
83.1 28.51 28
83.2 27.12 27
83.3 20.05 20
83.5 12.93 12
83.6 19.6 19
83.7 26.93 26
83.8 27.72 27
83.9 20.81 20
84.1 9.07 9
84.2 14.44 14
84.3 24.09 24
84.4 30.21 30
84.5 28.26 28
84.6 21.16 21
84.8 17.53 17
84.9 22.77 22
85.0 26.21 26
85.1 24.67 24
85.2 19.47 19
85.4 13.47 13
85.5 17.23 17
85.6 23.12 23
85.7 26.88 26
85.8 25.74 25
85.9 20.98 20
86.1 16.91 16
86.2 20.65 20
86.3 24.58 24
86.4 25.37 25
86.5 22.67 22
87.3 13.44 13
87.4 17.35 17
87.5 23.58 23
87.6 27.05 27
87.7 24.19 24
87.8 16.47 16
88.0 11.21 11
88.1 19.51 19
88.2 27.77 27
88.3 28.49 28
88.4 21.28 21
88.5 12.53 12
88.7 12.09 12
88.8 17.79 17
88.9 21.37 21
89.0 20.72 20
89.3 17.12 17
89.4 22.35 22
89.5 27.0 26
89.6 26.77 26
89.7 21.3 21
89.9 14.47 14
90.0 19.95 19
90.1 26.77 26
90.2 28.51 28
90.3 23.56 23
90.6 17.44 17
90.7 24.65 24
90.8 29.42 29
90.9 28.05 28
91.0 22.09 22
91.2 17.53 17
91.3 22.65 22
91.4 27.23 27
91.5 27.0 26
91.6 22.28 22
91.8 15.28 15
91.9 18.35 18
92.0 23.79 23
92.1 27.07 27
92.2 25.09 25
92.3 19.26 19
92.5 15.23 15
92.6 19.81 19
92.7 23.53 23
92.8 22.84 22
92.9 18.12 18
93.1 11.4 11
93.2 15.79 15
93.3 23.47 23
93.4 28.19 28
93.5 25.98 25
93.6 19.33 19
93.8 16.05 16
93.9 21.47 21
94.0 25.42 25
94.1 24.21 24
94.2 19.42 19
94.4 15.42 15
94.5 18.6 18
94.6 22.88 22
94.7 25.21 25
94.8 23.07 23
95.1 15.72 15
95.2 23.49 23
95.3 28.81 28
95.4 26.16 26
95.5 18.12 18
95.7 15.47 15
95.8 23.56 23
95.9 29.44 29
96.0 28.51 28
96.1 23.26 23
96.3 19.91 19
96.4 22.79 22
96.5 25.19 25
96.6 25.09 25
96.7 21.84 21
96.9 14.51 14
97.0 17.72 17
97.1 24.77 24
97.2 30.12 30
97.3 29.63 29
97.4 24.14 24
97.7 18.84 18
97.8 24.42 24
97.9 27.77 27
98.0 25.81 25
98.1 19.56 19
98.3 13.05 13
98.4 18.53 18
98.5 25.12 25
98.6 26.58 26
98.7 21.63 21
98.9 14.05 14
99.0 19.63 19
99.1 26.91 26
99.2 29.12 29
99.3 24.3 24
99.4 17.07 17
99.6 16.09 16
99.7 21.33 21
99.8 23.98 23
99.9 21.09 21
100.1 12.02 12
100.2 15.98 15
100.3 24.21 24
100.4 29.65 29
100.5 28.09 28
100.6 21.72 21
100.8 16.65 16
100.9 21.3 21
101.0 25.4 25
101.1 24.3 24
101.2 18.42 18
101.4 13.42 13
101.5 19.3 19
101.6 25.37 25
101.7 26.16 26
101.8 20.67 20
101.9 12.98 12
102.1 10.56 10
102.2 17.21 17
102.3 23.42 23
102.4 24.51 24
102.5 19.84 19
102.8 14.79 14
102.9 19.35 19
103.0 21.44 21
103.1 20.51 20
103.3 17.33 17
103.4 18.95 18
103.5 23.07 23
103.6 26.63 26
103.7 25.86 25
103.8 20.56 20
104.0 14.86 14
104.1 18.91 18
104.2 23.21 23
104.3 24.3 24
104.4 21.67 21
104.6 15.16 15
104.7 18.4 18
104.8 25.58 25
104.9 30.6 30
105.0 28.84 28
105.1 22.28 22
105.3 17.74 17
105.4 22.95 22
105.5 27.51 27
105.6 26.81 26
105.7 20.98 20
105.9 14.67 14
106.0 19.7 19
106.1 25.47 25
106.2 27.12 27
106.3 23.67 23
106.6 18.47 18
106.7 23.07 23
106.8 25.7 25
106.9 23.37 23
107.1 15.88 15
107.2 19.91 19
107.3 27.21 27
107.4 31.19 31
107.5 28.14 28
107.6 20.72 20
107.8 15.14 15
107.9 19.56 19
108.0 24.09 24
108.1 25.72 25
108.2 23.93 23
108.3 20.16 20
108.5 18.14 18
108.6 22.74 22
108.7 27.05 27
108.8 26.58 26
108.9 20.98 20
109.1 12.79 12
109.2 17.47 17
109.3 25.14 25
109.4 29.47 29
109.5 26.58 26
109.6 18.86 18
109.8 14.95 14
109.9 21.88 21
110.0 27.23 27
110.1 26.02 25
110.2 19.63 19
110.4 14.81 14
110.5 21.19 21
110.6 27.58 27
110.7 27.65 27
110.8 20.44 20
111.0 8.58 8
111.1 13.44 13
111.2 21.44 21
111.3 26.0 25
111.4 24.42 24
111.5 19.49 19
111.7 16.79 16
111.8 19.98 19
111.9 22.35 22
112.0 21.37 21
112.1 16.98 16
112.3 12.4 12
112.4 18.47 18
112.5 26.37 26
112.6 29.6 29
112.7 25.65 25
112.8 18.47 18
113.0 17.33 17
113.1 24.02 23
113.2 27.88 27
113.3 24.6 24
113.4 16.79 16
113.6 12.91 12
113.7 19.35 19
113.8 25.05 25
113.9 25.19 25
114.0 19.42 19
114.2 10.67 10
114.3 16.47 16
114.4 24.98 24
114.5 28.53 28
114.6 24.23 24
114.7 16.19 16
114.9 12.23 12
115.0 18.05 18
115.1 23.72 23
115.2 24.86 24
115.3 20.88 20
116.2 14.33 14
116.3 19.26 19
116.4 23.0 22
116.5 22.84 22
116.6 18.51 18
116.8 13.07 13
116.9 17.93 17
117.0 23.67 23
117.1 24.72 24
117.2 20.09 20
117.5 14.93 14
117.6 20.79 20
117.7 24.77 24
117.8 24.02 23
117.9 19.56 19
118.1 14.16 14
118.2 17.05 17
118.3 21.12 21
118.4 22.63 22
118.5 19.72 19
118.7 11.65 11
118.8 15.4 15
118.9 23.44 23
119.0 28.6 28
119.1 25.44 25
119.2 16.49 16
119.4 11.65 11
119.5 20.35 20
119.6 28.56 28
119.7 29.28 29
119.8 22.16 22
120.0 11.91 11
120.1 17.56 17
120.2 24.74 24
120.3 26.67 26
120.4 22.07 22
120.7 16.19 16
120.8 22.91 22
120.9 27.47 27
121.0 26.6 26
121.1 21.93 21
121.9 17.05 17
122.0 20.91 20
122.1 25.56 25
122.2 26.79 26
122.3 23.05 23
122.6 16.35 16
122.7 23.51 23
122.8 29.28 29
122.9 29.05 29
123.0 23.53 23
123.9 13.21 13
124.0 21.6 21
124.1 27.6 27
124.2 26.53 26
124.3 19.91 19
124.5 12.65 12
124.6 17.33 17
124.7 22.93 22
124.8 24.14 24
124.9 20.44 20
125.1 15.14 15
125.2 18.21 18
125.3 22.14 22
125.4 23.6 23
125.5 21.07 21
125.6 15.95 15
125.8 13.28 13
125.9 18.28 18
126.0 22.95 22
126.1 23.09 23
126.2 18.47 18
126.4 10.98 10
126.5 14.88 14
126.6 21.58 21
126.7 25.21 25
126.8 22.16 22
126.9 15.02 15
127.1 13.19 13
127.2 20.53 20
127.3 26.67 26
127.4 27.28 27
127.5 22.67 22
127.7 17.3 17
127.8 22.65 22
127.9 28.44 28
128.0 28.84 28
128.1 23.19 23
128.3 15.65 15
128.4 20.77 20
128.5 27.79 27
128.6 30.56 30
128.7 26.6 26
128.8 19.05 19
129.0 14.35 14
129.1 18.58 18
129.2 21.93 21
129.3 21.0 20
129.4 16.26 16
129.6 13.02 13
129.7 19.77 19
129.8 27.3 27
129.9 28.95 28
130.0 22.51 22
130.3 13.02 13
130.4 22.47 22
130.5 27.67 27
130.6 24.05 24
130.7 15.6 15
130.9 12.98 12
131.0 20.49 20
131.1 26.21 26
131.2 25.65 25
131.3 20.09 20
131.5 14.28 14
131.6 18.26 18
131.7 23.02 22
131.8 24.81 24
131.9 22.79 22
132.0 18.81 18
132.2 16.23 16
132.3 20.4 20
132.4 25.19 25
132.5 26.0 25
132.6 21.14 21
132.8 12.47 12
132.9 17.16 17
133.0 24.12 24
133.1 25.93 25
133.2 20.07 20
133.4 9.77 9
133.5 16.53 16
133.6 26.3 26
133.7 30.33 30
133.8 25.37 25
133.9 16.44 16
134.1 14.86 14
134.2 22.58 22
134.3 27.63 27
134.4 25.98 25
134.5 20.47 20
134.7 16.19 16
134.8 18.6 18
134.9 21.3 21
135.0 22.12 22
135.1 19.67 19
135.3 12.3 12
135.4 14.95 14
135.5 22.26 22
135.6 29.14 29
135.7 30.42 30
135.8 25.09 25
136.1 18.67 18
136.2 25.63 25
136.3 29.44 29
136.4 26.84 26
136.5 20.3 20
136.7 17.53 17
136.8 23.16 23
136.9 26.51 26
137.0 23.84 23
137.1 17.56 17
137.3 16.4 16
137.4 21.86 21
137.5 25.07 25
137.6 23.91 23
137.7 20.58 20
137.9 18.19 18
138.0 20.56 20
138.1 24.28 24
138.2 27.16 27
138.3 26.63 26
138.4 22.88 22
138.6 20.88 20
138.7 25.56 25
138.8 28.4 28
138.9 25.28 25
139.0 18.21 18
139.2 15.63 15
139.3 22.05 22
139.4 27.0 26
139.5 26.91 26
139.6 22.56 22
139.7 17.3 17
139.9 15.19 15
140.0 19.51 19
140.1 23.91 23
140.2 24.07 24
140.3 18.74 18
140.5 12.16 12
140.6 19.65 19
140.7 28.37 28
140.8 29.95 29
140.9 22.79 22
141.8 14.33 14
141.9 22.26 22
142.0 30.02 29
142.1 31.23 31
142.2 25.02 24
142.3 16.86 16
142.5 16.42 16
142.6 22.02 21
142.7 24.56 24
142.8 21.91 21
143.0 16.14 16
143.1 20.28 20
143.2 26.56 26
143.3 29.63 29
143.4 26.67 26
143.5 19.72 19
143.7 15.81 15
143.8 22.33 22
143.9 27.95 27
144.0 27.51 27
144.1 21.23 21
144.4 14.51 14
144.5 19.74 19
144.6 22.67 22
144.7 20.74 20
144.9 11.56 11
145.0 14.51 14
145.1 23.09 23
145.2 30.16 30
145.3 29.77 29
145.4 22.42 22
145.7 13.93 13
145.8 21.26 21
145.9 25.79 25
146.0 23.49 23
146.1 16.77 16
146.3 13.79 13
146.4 20.63 20
146.5 26.53 26
146.6 25.86 25
146.7 19.07 19
146.9 11.42 11
147.0 17.19 17
147.1 24.72 24
147.2 28.12 28
147.3 24.86 24
148.2 15.49 15
148.3 22.74 22
148.4 26.37 26
148.5 23.44 23
148.6 16.74 16
148.8 13.56 13
148.9 19.81 19
149.0 25.4 25
149.1 25.16 25
149.2 19.53 19
149.4 15.16 15
149.5 21.49 21
149.6 27.84 27
149.7 29.26 29
149.8 24.95 24
149.9 18.02 18
150.1 14.26 14
150.2 19.84 19
150.3 25.84 25
150.4 27.98 27
150.5 25.3 25
150.6 20.35 20
150.8 18.88 18
150.9 23.37 23
151.0 26.79 26
151.1 26.42 26
151.2 22.98 22
151.4 19.53 19
151.5 23.4 23
151.6 27.67 27
151.7 27.05 27
151.8 20.09 20
152.0 10.79 10
152.1 17.05 17
152.2 25.3 25
152.3 28.56 28
152.4 24.65 24
153.3 13.07 13
153.4 21.21 21
153.5 28.4 28
153.6 29.23 29
153.7 23.23 23
153.8 14.81 14
154.0 12.81 12
154.1 20.05 20
154.2 25.53 25
154.3 24.58 24
154.6 17.02 17
154.7 23.98 23
154.8 28.72 28
154.9 26.37 26
155.0 18.44 18
155.2 10.93 10
155.3 17.58 17
155.4 25.56 25
155.5 28.14 28
155.6 23.16 23
155.7 14.84 14
155.9 12.35 12
156.0 19.58 19
156.1 25.3 25
156.2 23.98 23
156.3 16.12 16
156.5 9.35 9
156.6 17.65 17
156.7 25.42 25
156.8 24.98 24
156.9 17.02 17
157.1 10.88 10
157.2 19.21 19
157.3 27.4 27
157.4 28.4 28
157.5 21.3 21
157.6 11.3 11
157.8 9.26 9
157.9 19.12 19
158.0 27.49 27
158.1 27.86 27
158.2 21.51 21
158.4 17.21 17
158.5 24.53 24
158.6 31.4 31
158.7 31.86 31
158.8 25.47 25
159.1 16.44 16
159.2 24.28 24
159.3 30.35 30
159.4 29.67 29
159.5 22.74 22
159.7 12.77 12
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//
