MassBank Record: MSBNK-RIKEN_NPDepo-NGA03569
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03569
RECORD_TITLE: Kokanidin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: splash10-076u-4888890000-d3aac9e3e92162875f01
PK$NUM_PEAK: 4165
PK$PEAK: m/z int. rel.int.
51.2 10.27 10
51.3 16.89 16
51.4 22.61 22
51.5 22.56 22
51.6 16.6 16
51.7 8.79 8
51.9 6.64 6
52.0 13.79 13
52.1 20.97 20
52.2 23.03 23
52.3 18.9 18
52.4 12.34 12
52.6 10.13 10
52.7 14.14 14
52.8 15.69 15
52.9 12.71 12
53.1 9.33 9
53.2 15.36 15
53.3 21.53 21
53.4 21.95 21
53.5 16.16 16
53.8 8.94 8
53.9 14.56 14
54.0 17.92 17
54.1 16.39 16
54.2 11.49 11
54.4 7.41 7
54.5 13.27 13
54.6 21.41 21
54.7 25.75 25
54.8 22.37 22
54.9 13.65 13
55.1 9.57 9
55.2 18.18 18
55.3 24.65 24
55.4 22.58 22
55.5 14.02 14
55.7 5.49 5
55.8 11.4 11
55.9 18.83 18
56.0 21.48 21
56.1 17.35 17
56.9 2.11 2
57.0 6.97 6
57.1 16.49 16
57.2 23.19 23
57.3 21.69 21
57.4 13.34 13
57.6 5.44 5
57.7 12.88 12
57.8 20.52 20
57.9 21.15 21
58.0 14.59 14
58.2 5.51 5
58.3 10.67 10
58.4 17.99 17
58.5 21.41 21
58.6 18.27 18
58.7 10.95 10
58.9 5.39 5
59.0 11.44 11
59.1 17.87 17
59.2 19.47 19
59.3 15.36 15
59.5 7.55 7
59.6 10.86 10
59.7 16.56 16
59.8 19.09 19
59.9 15.92 15
60.0 9.9 9
60.2 8.47 8
60.3 14.68 14
60.4 19.75 19
60.5 19.21 19
60.6 13.41 13
60.8 7.48 7
60.9 12.69 12
61.0 18.32 18
61.1 19.02 19
61.2 13.34 13
61.5 3.85 3
61.6 12.76 12
61.7 20.03 20
61.8 19.91 19
61.9 13.37 13
62.1 5.84 5
62.2 11.02 11
62.3 17.38 17
62.4 19.93 19
62.5 17.61 17
62.7 12.48 12
62.8 15.9 15
62.9 21.36 21
63.0 24.18 24
63.1 21.88 21
63.2 16.18 16
63.4 11.84 11
63.5 16.02 16
63.6 19.07 19
63.7 16.7 16
63.8 10.3 10
64.0 7.04 7
64.1 13.56 13
64.2 20.19 20
64.3 21.69 21
64.4 17.12 17
64.6 9.43 9
64.7 14.17 14
64.8 20.59 20
64.9 22.26 22
65.0 16.53 16
65.3 5.77 5
65.4 16.11 16
65.5 24.2 24
65.6 23.33 23
65.7 14.56 14
65.9 2.35 2
66.0 8.61 8
66.1 18.71 18
66.2 24.09 24
66.3 20.31 20
66.4 11.12 11
66.6 6.47 6
66.7 13.98 13
66.8 20.99 20
66.9 22.73 22
67.0 19.37 19
67.1 14.75 14
67.8 10.76 10
67.9 13.58 13
68.0 17.33 17
68.1 19.32 19
68.2 17.42 17
68.3 12.31 12
68.5 7.83 7
68.6 12.99 12
68.7 19.63 19
68.8 22.23 22
68.9 17.96 17
69.0 10.23 10
69.8 5.18 5
69.9 13.93 13
70.0 23.12 23
70.1 26.31 26
70.2 21.86 21
70.3 14.42 14
71.0 3.4 3
71.1 8.56 8
71.2 17.66 17
71.3 23.22 23
71.4 20.36 20
71.5 11.09 11
71.7 2.67 2
71.8 10.06 10
71.9 18.29 18
72.0 20.22 20
72.1 14.82 14
72.3 5.46 5
72.4 10.23 10
72.5 17.64 17
72.6 21.18 21
72.7 17.73 17
72.8 10.18 10
73.0 5.63 5
73.1 12.17 12
73.2 18.83 18
73.3 20.08 20
73.4 14.94 14
73.6 5.93 5
73.7 10.15 10
73.8 17.05 17
73.9 20.36 20
74.0 17.21 17
74.1 10.62 10
74.3 8.51 8
74.4 13.32 13
74.5 15.97 15
74.6 14.09 14
74.9 8.75 8
75.0 13.58 13
75.1 17.64 17
75.2 17.42 17
75.3 12.9 12
75.5 6.1 6
75.6 9.83 9
75.7 14.89 14
75.8 15.76 15
75.9 11.02 11
76.1 4.55 4
76.2 9.73 9
76.3 16.84 16
76.4 20.52 20
76.5 18.34 18
76.6 12.12 12
76.8 6.47 6
76.9 11.87 11
77.0 18.27 18
77.1 20.38 20
77.2 17.0 16
78.0 11.42 11
78.1 14.68 14
78.2 20.94 20
78.3 25.0 24
78.4 22.61 22
78.5 14.59 14
78.7 6.54 6
78.8 14.17 14
78.9 23.57 23
79.0 26.69 26
79.1 20.52 20
79.2 9.71 9
79.4 3.66 3
79.5 11.47 11
79.6 18.81 18
79.7 19.82 19
79.8 14.66 14
80.0 7.67 7
80.1 12.08 12
80.2 17.68 17
80.3 18.95 18
80.4 14.61 14
80.7 9.01 9
80.8 15.17 15
80.9 19.54 19
81.0 18.64 18
81.1 13.27 13
81.3 7.93 7
81.4 13.67 13
81.5 20.24 20
81.6 21.15 21
81.7 14.99 14
81.9 5.65 5
82.0 11.77 11
82.1 20.26 20
82.2 23.66 23
82.3 19.47 19
82.4 11.87 11
82.6 10.41 10
82.7 17.24 17
82.8 22.33 22
82.9 21.22 21
83.0 14.28 14
83.2 5.11 5
83.3 10.13 10
83.4 16.98 16
83.5 19.32 19
83.6 15.24 15
83.8 5.84 5
83.9 9.99 9
84.0 18.36 18
84.1 23.57 23
84.2 20.47 20
84.3 11.37 11
84.5 5.77 5
84.6 13.48 13
84.7 19.98 19
84.8 19.28 19
84.9 12.45 12
85.1 6.61 6
85.2 13.3 13
85.3 20.78 20
85.4 23.26 23
85.5 19.16 19
85.6 11.59 11
85.8 8.82 8
85.9 16.35 16
86.0 22.49 22
86.1 21.6 21
86.2 14.47 14
86.4 5.39 5
86.5 10.62 10
86.6 17.85 17
86.7 20.15 20
86.8 15.34 15
87.1 8.28 8
87.2 14.75 14
87.3 18.67 18
87.4 17.03 17
87.5 11.59 11
87.7 8.02 8
87.8 13.37 13
87.9 19.25 19
88.0 20.76 20
88.1 16.32 16
88.3 8.23 8
88.4 13.6 13
88.5 20.9 20
88.6 22.35 22
88.7 15.67 15
88.8 6.12 6
89.0 5.37 5
89.1 13.44 13
89.2 18.83 18
89.3 17.59 17
89.4 11.56 11
89.6 6.12 6
89.7 11.21 11
89.8 17.21 17
89.9 19.07 19
90.0 15.06 15
90.3 8.82 8
90.4 16.14 16
90.5 22.02 21
90.6 21.58 21
90.7 14.99 14
90.9 6.61 6
91.0 11.63 11
91.1 17.33 17
91.2 17.54 17
91.3 11.73 11
91.5 5.51 5
91.6 12.73 12
91.7 21.53 21
91.8 23.97 23
91.9 17.38 17
92.0 6.87 6
92.2 4.69 4
92.3 13.53 13
92.4 19.09 19
92.5 16.11 16
92.8 5.93 5
92.9 15.99 15
93.0 24.16 24
93.1 24.25 24
93.2 17.47 17
93.5 10.76 10
93.6 16.89 16
93.7 21.44 21
93.8 20.94 20
93.9 15.85 15
94.1 10.2 10
94.2 14.87 14
94.3 20.71 20
94.4 23.12 23
94.5 20.12 20
94.6 13.81 13
94.8 9.9 9
94.9 15.24 15
95.0 19.49 19
95.1 17.71 17
95.2 11.0 10
95.4 6.75 6
95.5 13.32 13
95.6 19.49 19
95.7 20.43 20
95.8 16.21 16
96.0 9.4 9
96.1 12.95 12
96.2 18.41 18
96.3 20.54 20
96.4 16.58 16
96.7 9.76 9
96.8 17.94 17
96.9 22.87 22
97.0 19.82 19
97.1 11.37 11
97.3 6.24 6
97.4 14.19 14
97.5 21.93 21
97.6 22.84 22
97.7 16.58 16
98.5 6.14 6
98.6 8.98 8
98.7 13.98 13
98.8 16.89 16
98.9 14.85 14
99.0 9.29 9
99.2 7.34 7
99.3 13.16 13
99.4 17.57 17
99.5 17.14 17
99.6 13.06 13
99.8 6.71 6
99.9 9.38 9
100.0 14.89 14
100.1 18.2 18
100.2 15.36 15
100.3 8.37 8
100.5 5.96 5
100.6 13.44 13
100.7 20.45 20
100.8 21.67 21
100.9 16.18 16
101.1 5.61 5
101.2 10.83 10
101.3 19.98 19
101.4 24.91 24
101.5 21.06 21
101.6 11.91 11
101.8 5.86 5
101.9 12.45 12
102.0 19.02 19
102.1 20.45 20
102.2 16.32 16
103.0 5.16 5
103.1 9.15 9
103.2 15.31 15
103.3 18.83 18
103.4 17.24 17
103.5 12.17 12
103.7 9.59 9
103.8 14.66 14
103.9 18.55 18
104.0 17.61 17
104.1 12.92 12
104.3 7.88 7
104.4 11.63 11
104.5 17.12 17
104.6 19.96 19
104.7 17.19 17
104.8 10.41 10
105.0 5.65 5
105.1 11.44 11
105.2 17.07 17
105.3 17.85 17
105.4 14.14 14
105.6 10.93 10
105.7 14.85 14
105.8 18.5 18
105.9 18.5 18
106.0 15.08 15
106.1 11.0 10
106.3 10.2 10
106.4 13.39 13
106.5 15.55 15
106.6 13.65 13
106.8 5.72 5
106.9 9.4 9
107.0 17.42 17
107.1 23.36 23
107.2 22.63 22
107.3 16.56 16
108.2 7.15 7
108.3 14.21 14
108.4 21.51 21
108.5 22.82 22
108.6 17.19 17
109.4 6.4 6
109.5 10.2 10
109.6 19.35 19
109.7 25.8 25
109.8 23.69 23
109.9 14.87 14
110.1 7.69 7
110.2 14.33 14
110.3 19.75 19
110.4 18.25 18
110.5 11.16 11
110.7 4.95 4
110.8 11.16 11
110.9 18.6 18
111.0 21.34 21
111.1 17.24 17
111.2 9.64 9
111.4 6.75 6
111.5 14.07 14
111.6 20.9 20
111.7 21.76 21
111.8 16.23 16
112.6 4.83 4
112.7 7.58 7
112.8 13.25 13
112.9 17.94 17
113.0 18.03 18
113.1 13.39 13
113.3 6.61 6
113.4 9.92 9
113.5 14.7 14
113.6 17.07 17
113.7 15.78 15
113.8 12.41 12
114.0 10.98 10
114.1 14.68 14
114.2 17.52 17
114.3 16.14 16
114.4 11.52 11
114.6 9.92 9
114.7 14.68 14
114.8 17.96 17
114.9 16.98 16
115.0 13.18 13
115.2 11.02 11
115.3 13.81 13
115.4 15.06 15
115.5 12.76 12
115.7 5.86 5
115.8 8.02 8
115.9 15.06 15
116.0 22.96 22
116.1 25.8 25
116.2 20.71 20
116.3 11.23 11
116.5 7.18 7
116.6 15.36 15
116.7 22.26 22
116.8 22.42 22
116.9 16.89 16
117.0 10.88 10
117.2 10.6 10
117.3 14.66 14
117.4 17.45 17
117.5 16.11 16
117.6 10.88 10
117.8 7.79 7
117.9 15.06 15
118.0 22.35 22
118.1 23.17 23
118.2 16.74 16
119.0 6.97 6
119.1 10.37 10
119.2 16.6 16
119.3 20.33 20
119.4 18.81 18
119.5 14.31 14
119.7 13.06 13
119.8 17.28 17
119.9 19.93 19
120.0 18.03 18
120.1 12.71 12
120.3 8.82 8
120.4 14.17 14
120.5 20.52 20
120.6 23.15 23
120.7 19.96 19
120.8 13.41 13
121.0 10.11 10
121.1 15.01 14
121.2 17.59 17
121.3 14.38 14
121.6 7.65 7
121.7 14.35 14
121.8 19.58 19
121.9 19.28 19
122.0 13.84 13
122.3 7.67 7
122.4 13.16 13
122.5 16.67 16
122.6 15.88 15
122.9 11.05 11
123.0 16.42 16
123.1 21.44 21
123.2 20.83 20
123.3 13.88 13
123.5 3.54 3
123.6 8.54 8
123.7 16.23 16
123.8 19.75 19
123.9 16.18 16
124.1 6.89 6
124.2 11.47 11
124.3 19.98 19
124.4 25.66 25
124.5 23.97 23
124.6 16.35 16
124.8 7.32 7
124.9 11.66 11
125.0 17.75 17
125.1 20.61 20
125.2 17.92 17
125.5 10.98 10
125.6 17.96 17
125.7 22.84 22
125.8 20.64 20
125.9 12.83 12
126.1 4.36 4
126.2 9.31 9
126.3 16.23 16
126.4 19.47 19
126.5 16.37 16
126.8 9.08 9
126.9 16.18 16
127.0 21.22 21
127.1 20.19 20
127.2 14.47 14
127.4 8.56 8
127.5 12.34 12
127.6 16.3 16
127.7 16.35 16
127.8 12.5 12
128.0 8.16 8
128.1 12.1 12
128.2 16.23 16
128.3 15.76 15
128.4 10.27 10
128.6 5.28 5
128.7 12.34 12
128.8 20.76 20
128.9 23.62 23
129.0 18.22 18
129.1 8.54 8
129.3 4.27 4
129.4 12.27 12
129.5 18.93 18
129.6 18.95 18
129.7 13.23 13
129.9 6.8 6
130.0 11.52 11
130.1 16.91 16
130.2 17.78 17
130.3 13.32 13
130.5 6.31 6
130.6 10.79 10
130.7 18.39 18
130.8 23.69 23
130.9 22.49 22
131.0 15.24 15
131.3 8.3 8
131.4 15.81 15
131.5 21.22 21
131.6 21.32 21
131.7 17.26 17
131.9 13.67 13
132.0 17.19 17
132.1 19.86 19
132.2 17.99 17
132.3 12.48 12
132.5 8.58 8
132.6 13.46 13
132.7 18.11 18
132.8 18.62 18
132.9 14.61 14
133.1 7.01 7
133.2 10.39 10
133.3 16.56 16
133.4 19.23 19
133.5 14.96 14
133.8 6.85 6
133.9 14.31 14
134.0 19.44 19
134.1 18.5 18
134.2 13.2 13
134.4 8.35 8
134.5 12.08 12
134.6 16.84 16
134.7 19.21 19
134.8 17.8 17
135.7 6.03 6
135.8 13.58 13
135.9 21.51 21
136.0 23.8 23
136.1 19.18 19
137.0 6.94 6
137.1 14.12 14
137.2 19.98 19
137.3 20.36 20
137.4 15.81 15
137.7 9.9 9
137.8 15.76 15
137.9 19.72 19
138.0 17.57 17
138.1 10.69 10
138.3 7.72 7
138.4 15.2 15
138.5 20.61 20
138.6 18.2 18
138.7 9.94 9
138.9 4.46 4
139.0 11.82 11
139.1 18.88 18
139.2 20.1 20
139.3 15.34 15
139.5 7.22 7
139.6 10.91 10
139.7 17.47 17
139.8 21.81 21
139.9 20.29 20
140.0 14.05 14
140.2 9.24 9
140.3 14.77 14
140.4 19.68 19
140.5 19.51 19
140.6 15.17 15
140.8 10.23 10
140.9 13.09 13
141.0 16.82 16
141.1 18.08 18
141.2 15.06 15
141.5 7.65 7
141.6 16.02 16
141.7 22.65 22
141.8 20.66 20
141.9 11.09 11
142.1 2.3 2
142.2 10.86 10
142.3 20.47 20
142.4 22.84 22
142.5 16.09 16
142.8 6.17 6
142.9 14.89 14
143.0 20.1 20
143.1 16.91 16
143.2 8.11 8
143.4 2.46 2
143.5 10.27 10
143.6 18.01 17
143.7 19.35 19
143.8 13.3 13
144.0 2.27 2
144.1 7.34 7
144.2 16.25 16
144.3 21.65 21
144.4 19.3 19
144.5 11.56 11
144.7 5.77 5
144.8 12.59 12
144.9 19.56 19
145.0 20.17 20
145.1 13.63 13
145.3 4.83 4
145.4 10.58 10
145.5 16.96 16
145.6 17.78 17
145.7 12.76 12
146.5 5.61 5
146.6 9.31 9
146.7 16.28 16
146.8 20.64 20
146.9 18.55 18
147.0 11.52 11
147.2 6.24 6
147.3 13.93 13
147.4 22.33 22
147.5 24.2 24
147.6 17.87 17
147.9 9.94 9
148.0 18.71 18
148.1 24.2 24
148.2 21.97 21
148.3 13.98 13
148.5 5.28 5
148.6 10.53 10
148.7 17.33 17
148.8 19.82 19
148.9 16.46 16
149.0 11.16 11
149.8 6.85 6
149.9 12.55 12
150.0 17.89 17
150.1 18.13 18
150.2 13.11 13
150.4 9.17 9
150.5 16.18 16
150.6 22.77 22
150.7 22.37 22
150.8 14.47 14
151.0 2.25 2
151.1 7.55 7
151.2 16.42 16
151.3 21.39 21
151.4 18.69 18
151.5 11.61 11
151.7 8.63 8
151.8 13.88 13
151.9 17.38 17
152.0 15.85 15
152.1 10.69 10
152.3 6.71 6
152.4 11.37 11
152.5 16.11 16
152.6 16.51 16
152.7 12.03 12
152.9 4.62 4
153.0 9.01 9
153.1 17.0 16
153.2 22.42 22
153.3 20.1 20
153.4 11.21 11
153.6 3.31 3
153.7 11.3 11
153.8 19.42 19
153.9 19.82 19
154.0 12.12 12
154.2 0.61 0
154.3 5.84 5
154.4 14.68 14
154.5 20.83 20
154.6 20.33 20
154.7 13.95 13
154.9 5.79 5
155.0 11.8 11
155.1 19.72 19
155.2 21.86 21
155.3 16.04 16
155.5 5.89 5
155.6 11.4 11
155.7 18.67 18
155.8 20.54 20
155.9 15.53 15
156.0 8.37 8
156.2 7.65 7
156.3 13.44 13
156.4 17.94 17
156.5 18.22 18
156.6 14.68 14
156.8 9.33 9
156.9 13.02 13
157.0 17.5 17
157.1 16.91 16
157.2 10.25 10
157.4 2.35 2
157.5 8.02 8
157.6 16.04 16
157.7 20.54 20
157.8 18.06 18
157.9 10.44 10
158.1 5.23 5
158.2 12.69 12
158.3 20.64 20
158.4 22.44 22
158.5 16.3 16
158.7 3.33 3
158.8 8.44 8
158.9 17.92 17
159.0 23.59 23
159.1 21.46 21
159.2 14.59 14
159.4 9.29 9
159.5 13.51 13
159.6 17.82 17
159.7 18.53 18
159.8 14.75 14
160.0 7.97 7
160.1 12.12 12
160.2 18.08 18
160.3 19.65 19
160.4 14.87 14
160.7 8.61 8
160.8 16.11 16
160.9 21.72 21
161.0 20.87 20
161.1 13.72 13
161.3 2.98 2
161.4 8.14 8
161.5 16.67 16
161.6 20.66 20
161.7 16.37 16
161.9 4.95 4
162.0 10.41 10
162.1 20.19 20
162.2 26.17 26
162.3 24.13 24
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598.9 15.29 15
599.1 9.59 9
599.2 15.34 15
599.3 20.85 20
599.4 20.5 20
599.5 14.19 14
//
system version 2.2.6-SNAPSHOT
