MassBank Record: MSBNK-RIKEN_NPDepo-NGA03681
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03681
RECORD_TITLE: Ajmaline; 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
COMMENT: Formula(Parent): C20H26N2O2
COMMENT: Bottle Name:Ajmaline
COMMENT: PRIME Parent Name:Ajmaline
COMMENT: PRIME in-house No.:V0319
COMMENT: SubCategory_DNP: Monoterpenoid indole alkaloids, Ajmaline alkaloids, Indole alkaloids
CH$NAME: Ajmalin
CH$NAME: Cardiorythmine
CH$NAME: Raugalline
CH$NAME: Rauwolfine
CH$NAME: Tachmalin
CH$NAME: Ajmalan-17,21-diol
CH$NAME: (13S,16S,18S,1R,14R,17R)-13-ethyl-8-methyl-8,15-diazahexacyclo(14.2.1.0(1,9).0(2,7).0(10,15).0(12,17))nonadeca-2(7),3,5-triene-14,18-diol
CH$NAME: Ajmaline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C20H26N2O2
CH$EXACT_MASS: 326.4424
CH$SMILES: CC[C@H]1C2CC3C4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)N3[C@@H]1O
CH$IUPAC: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14?,15-,16?,17?,18?,19+,20+/m0/s1
CH$LINK: CAS
4360-12-7
CH$LINK: CHEMSPIDER
10469368
CH$LINK: INCHIKEY
CJDRUOGAGYHKKD-GHVJXGQCSA-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 NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$SPLASH: splash10-006w-4888890000-9d1f827e98fb89ee207c
PK$NUM_PEAK: 4242
PK$PEAK: m/z int. rel.int.
50.7 7.38 7
50.8 15.0 14
50.9 22.66 22
51.0 23.98 23
51.1 18.31 18
51.3 8.78 8
51.4 13.05 13
51.5 20.48 20
51.6 24.85 24
51.7 22.15 22
51.8 14.31 14
52.0 8.05 8
52.1 13.74 13
52.2 19.52 19
52.3 20.55 20
52.4 16.62 16
53.2 11.29 11
53.3 16.05 16
53.4 21.74 21
53.5 23.16 23
53.6 18.04 18
54.5 6.2 6
54.6 16.83 16
54.7 27.73 27
54.8 30.48 30
54.9 22.77 22
55.0 10.77 10
55.2 6.26 6
55.3 14.08 14
55.4 19.16 19
55.5 16.87 16
55.6 9.79 9
55.8 6.65 6
55.9 14.01 13
56.0 21.4 21
56.1 23.66 23
56.2 20.14 20
56.3 14.36 14
56.5 12.46 12
56.6 16.87 16
56.7 19.8 19
56.8 17.72 17
56.9 11.68 11
57.1 8.92 8
57.2 16.21 16
57.3 22.86 22
57.4 22.2 22
57.5 13.42 13
57.7 0.0 0
57.8 7.2 7
57.9 17.92 17
58.0 22.57 22
58.1 18.45 18
58.4 11.8 11
58.5 18.31 18
58.6 22.86 22
58.7 22.15 22
58.8 17.31 17
59.0 11.34 11
59.1 14.63 14
59.2 19.36 19
59.3 20.8 20
59.4 16.83 16
59.6 8.8 8
59.7 13.58 13
59.8 21.65 21
59.9 26.29 26
60.0 23.62 23
60.1 16.07 16
60.3 10.52 10
60.4 16.35 16
60.5 22.18 22
60.6 22.36 22
60.7 16.19 16
60.9 8.32 8
61.0 14.54 14
61.1 22.36 22
61.2 24.97 24
61.3 20.28 20
61.4 12.64 12
61.6 11.5 11
61.7 18.54 18
61.8 23.09 23
61.9 20.62 20
62.0 12.89 12
62.2 7.52 7
62.3 15.11 15
62.4 23.05 23
62.5 24.33 24
62.6 17.65 17
62.8 5.4 5
62.9 10.59 10
63.0 19.82 19
63.1 25.01 24
63.2 21.83 21
63.3 13.21 13
63.5 7.32 7
63.6 14.4 14
63.7 21.67 21
63.8 23.14 23
63.9 18.31 18
64.1 12.78 12
64.2 18.86 18
64.3 25.31 25
64.4 25.93 25
64.5 19.73 19
64.6 11.34 11
64.8 9.26 9
64.9 16.58 16
65.0 23.0 22
65.1 23.39 23
65.2 17.83 17
65.4 11.04 11
65.5 16.37 16
65.6 22.22 22
65.7 22.25 22
65.8 15.48 15
66.0 5.37 5
66.1 10.79 10
66.2 19.16 19
66.3 23.73 23
66.4 21.17 21
66.5 13.99 13
66.7 9.63 9
66.8 17.17 17
66.9 24.78 24
67.0 25.56 25
67.1 18.4 18
68.0 6.95 6
68.1 15.32 15
68.2 21.44 21
68.3 20.32 20
68.4 13.85 13
68.6 8.05 8
68.7 12.41 12
68.8 16.83 16
68.9 16.85 16
69.0 12.0 11
69.2 5.44 5
69.3 10.97 10
69.4 19.62 19
69.5 25.19 25
69.6 23.48 23
69.7 16.03 16
69.9 8.57 8
70.0 14.4 14
70.1 20.32 20
70.2 19.94 19
70.3 13.28 13
70.5 8.87 8
70.6 19.32 19
70.7 30.73 30
70.8 33.58 33
70.9 25.63 25
71.0 14.01 13
71.2 9.56 9
71.3 16.1 16
71.4 21.12 21
71.5 20.32 20
71.6 14.2 14
71.8 7.93 7
71.9 13.72 13
72.0 20.37 20
72.1 22.13 22
72.2 17.6 17
72.5 10.4 10
72.6 17.95 17
72.7 23.39 23
72.8 21.65 21
72.9 14.06 14
73.1 7.34 7
73.2 13.47 13
73.3 19.23 19
73.4 18.61 18
73.5 12.14 12
73.7 8.89 8
73.8 17.97 17
73.9 27.0 26
74.0 29.01 28
74.1 22.93 22
74.2 13.76 13
74.4 9.81 9
74.5 16.44 16
74.6 21.74 21
74.7 20.48 20
74.8 13.72 13
75.0 8.78 8
75.1 15.48 15
75.2 22.47 22
75.3 23.8 23
75.4 17.74 17
75.7 9.69 9
75.8 18.79 18
75.9 24.85 24
76.0 23.55 23
76.1 16.92 16
76.3 10.27 10
76.4 15.0 14
76.5 20.42 20
76.6 21.38 21
76.7 16.69 16
76.9 8.02 8
77.0 12.46 12
77.1 20.16 20
77.2 24.1 24
77.3 20.23 20
77.5 7.16 7
77.6 11.71 11
77.7 22.43 22
77.8 29.84 29
77.9 26.84 26
78.0 16.0 15
78.2 7.59 7
78.3 16.14 16
78.4 24.55 24
78.5 25.47 25
78.6 19.04 19
79.4 9.99 9
79.5 13.92 13
79.6 21.93 21
79.7 27.48 27
79.8 25.67 25
79.9 17.56 17
80.1 7.25 7
80.2 12.8 12
80.3 21.15 21
80.4 25.45 25
80.5 22.61 22
80.6 15.45 15
80.8 11.29 11
80.9 17.81 17
81.0 23.39 23
81.1 22.29 22
81.2 15.13 15
81.4 7.61 7
81.5 13.42 13
81.6 20.21 20
81.7 21.86 21
81.8 17.31 17
82.0 10.15 10
82.1 14.91 14
82.2 21.49 21
82.3 23.8 23
82.4 19.11 19
82.5 10.97 10
82.7 8.14 8
82.8 15.11 15
82.9 21.12 21
83.0 21.63 21
83.1 16.96 16
83.3 11.18 11
83.4 15.0 14
83.5 19.82 19
83.6 21.17 21
83.7 17.47 17
84.6 9.24 9
84.7 15.39 15
84.8 21.97 21
84.9 24.03 24
85.0 20.48 20
85.1 14.49 14
85.3 12.32 12
85.4 17.65 17
85.5 22.41 22
85.6 22.84 22
85.7 19.36 19
85.9 15.59 15
86.0 18.72 18
86.1 21.99 21
86.2 21.54 21
86.3 16.32 16
86.5 7.25 7
86.6 11.04 11
86.7 17.81 17
86.8 21.4 21
86.9 18.36 18
87.1 7.73 7
87.2 11.82 11
87.3 21.06 21
87.4 27.27 27
87.5 24.74 24
87.6 16.12 16
87.8 10.52 10
87.9 17.56 17
88.0 24.55 24
88.1 25.72 25
88.2 19.66 19
88.5 9.58 9
88.6 18.59 18
88.7 25.17 25
88.8 23.55 23
88.9 15.41 15
89.1 8.98 8
89.2 16.37 16
89.3 23.94 23
89.4 25.49 25
89.5 20.74 20
90.3 10.7 10
90.4 14.27 14
90.5 21.65 21
90.6 26.41 26
90.7 23.82 23
90.8 15.61 15
91.0 9.1 9
91.1 16.39 16
91.2 23.66 23
91.3 23.96 23
91.4 16.83 16
91.6 7.86 7
91.7 15.57 15
91.8 26.43 26
91.9 31.85 31
92.0 27.32 27
92.1 16.6 16
92.3 7.61 7
92.4 13.85 13
92.5 20.78 20
92.6 23.05 23
92.7 20.0 19
92.9 14.45 14
93.0 18.68 18
93.1 24.83 24
93.2 26.7 26
93.3 21.49 21
93.4 12.94 12
93.6 9.88 9
93.7 16.99 16
93.8 23.57 23
93.9 24.67 24
94.0 19.43 19
94.2 10.65 10
94.3 15.2 15
94.4 20.94 20
94.5 21.35 21
94.6 15.66 15
94.8 6.9 6
94.9 10.27 10
95.0 17.65 17
95.1 26.27 26
95.2 31.28 31
95.3 28.21 28
95.4 19.3 19
96.2 10.27 10
96.3 18.02 18
96.4 22.52 22
96.5 20.16 20
96.8 13.37 13
96.9 19.64 19
97.0 23.57 23
97.1 20.87 20
97.2 12.99 12
97.4 6.04 6
97.5 13.44 13
97.6 22.13 22
97.7 24.9 24
97.8 19.94 19
98.1 13.4 13
98.2 21.15 21
98.3 25.74 25
98.4 23.09 23
98.5 15.43 15
98.7 10.45 10
98.8 17.49 17
98.9 24.3 24
99.0 24.49 24
99.1 17.38 17
99.3 6.24 6
99.4 11.87 11
99.5 20.64 20
99.6 24.76 24
99.7 20.53 20
100.0 10.77 10
100.1 20.12 20
100.2 26.29 26
100.3 23.59 23
100.4 14.15 14
100.6 4.55 4
100.7 10.91 10
100.8 18.98 18
100.9 22.02 21
101.0 18.13 18
101.3 11.73 11
101.4 18.13 18
101.5 22.68 22
101.6 21.86 21
101.7 16.67 16
101.9 11.02 11
102.0 14.95 14
102.1 19.18 19
102.2 19.02 19
102.3 13.95 13
102.5 8.37 8
102.6 14.24 14
102.7 21.33 21
102.8 22.98 22
102.9 17.58 17
103.1 7.91 7
103.2 12.37 12
103.3 19.87 19
103.4 24.69 24
103.5 23.32 23
103.6 16.87 16
103.8 9.01 9
103.9 13.85 13
104.0 20.21 20
104.1 22.11 22
104.2 17.95 17
104.5 11.8 11
104.6 17.28 17
104.7 20.55 20
104.8 18.66 18
104.9 13.12 13
105.1 10.49 10
105.2 16.71 16
105.3 22.04 22
105.4 21.4 21
105.5 15.32 15
105.7 8.89 8
105.8 14.77 14
105.9 22.11 22
106.0 24.67 24
106.1 20.44 20
106.4 13.44 13
106.5 19.68 19
106.6 23.25 23
106.7 20.94 20
106.8 14.77 14
107.0 11.61 11
107.1 17.72 17
107.2 23.41 23
107.3 24.19 24
107.4 20.07 20
107.5 14.65 14
107.7 13.19 13
107.8 17.51 17
107.9 20.69 20
108.0 19.09 19
108.1 13.49 13
108.3 10.72 10
108.4 17.1 17
108.5 22.15 22
108.6 20.42 20
108.7 12.78 12
108.9 7.11 7
109.0 15.68 15
109.1 25.19 25
109.2 28.07 28
109.3 21.95 21
109.4 11.27 11
109.6 4.8 4
109.7 12.96 12
109.8 20.46 20
109.9 19.66 19
110.0 11.0 10
110.2 3.54 3
110.3 12.05 12
110.4 21.22 21
110.5 24.35 24
110.6 20.23 20
110.7 13.05 13
110.9 10.72 10
111.0 16.62 16
111.1 20.58 20
111.2 18.38 18
111.4 9.17 9
111.5 13.31 13
111.6 21.63 21
111.7 26.47 26
111.8 23.71 23
111.9 16.46 16
112.1 12.09 12
112.2 17.95 17
112.3 24.49 24
112.4 26.57 26
112.5 21.47 21
112.6 12.3 12
112.8 10.15 10
112.9 18.72 18
113.0 23.91 23
113.1 20.55 20
113.2 11.75 11
113.4 4.94 4
113.5 11.23 11
113.6 19.55 19
113.7 24.58 24
113.8 23.05 23
113.9 16.46 16
114.1 11.25 11
114.2 16.92 16
114.3 21.42 21
114.4 20.14 20
114.5 14.47 14
114.7 9.44 9
114.8 14.81 14
114.9 22.31 22
115.0 25.88 25
115.1 21.7 21
115.2 12.48 12
115.4 8.82 8
115.5 17.67 17
115.6 23.96 23
115.7 21.67 21
115.8 13.63 13
116.0 11.75 11
116.1 20.32 20
116.2 25.83 25
116.3 22.54 22
116.4 12.87 12
116.6 6.9 6
116.7 16.46 16
116.8 26.34 26
116.9 29.13 29
117.0 23.62 23
117.1 15.29 15
117.9 8.41 8
118.0 15.23 15
118.1 21.93 21
118.2 23.5 23
118.3 19.46 19
118.5 12.35 12
118.6 16.21 16
118.7 22.29 22
118.8 24.94 24
118.9 21.01 20
119.0 13.1 13
119.2 8.46 8
119.3 14.95 14
119.4 21.42 21
119.5 22.73 22
119.6 18.02 18
120.4 6.13 6
120.5 10.93 10
120.6 18.68 18
120.7 22.38 22
120.8 19.62 19
121.0 12.0 11
121.1 15.64 15
121.2 22.36 22
121.3 26.15 26
121.4 22.59 22
121.5 13.21 13
121.7 4.76 4
121.8 12.46 12
121.9 21.03 21
122.0 22.98 22
122.1 17.72 17
122.3 9.3 9
122.4 13.47 13
122.5 20.58 20
122.6 25.38 25
122.7 24.03 24
122.8 17.31 17
123.0 8.96 8
123.1 13.49 13
123.2 19.48 19
123.3 20.92 20
123.4 16.07 16
123.7 9.37 9
123.8 15.11 15
123.9 18.88 18
124.0 17.76 17
124.3 10.93 10
124.4 17.81 17
124.5 24.01 23
124.6 23.78 23
124.7 17.03 17
124.9 8.25 8
125.0 13.17 13
125.1 19.64 19
125.2 22.09 22
125.3 18.7 18
125.4 12.39 12
125.6 9.63 9
125.7 15.8 15
125.8 21.1 21
125.9 20.37 20
126.2 13.01 12
126.3 20.58 20
126.4 26.73 26
126.5 26.43 26
126.6 19.82 19
126.9 11.96 11
127.0 19.41 19
127.1 24.12 24
127.2 21.44 21
127.3 13.44 13
127.5 8.57 8
127.6 15.55 15
127.7 21.81 21
127.8 22.04 22
127.9 16.19 16
128.1 8.18 8
128.2 13.51 13
128.3 20.51 20
128.4 22.5 22
128.5 17.65 17
128.7 7.77 7
128.8 11.98 11
128.9 20.05 20
129.0 25.42 25
129.1 23.8 23
129.2 16.76 16
129.4 10.04 10
129.5 15.55 15
129.6 22.04 22
129.7 23.69 23
129.8 18.66 18
130.0 8.8 8
130.1 13.49 13
130.2 20.58 20
130.3 23.05 23
130.4 18.47 18
130.5 10.79 10
130.7 8.16 8
130.8 15.25 15
130.9 21.67 21
131.0 21.67 21
131.1 15.0 14
131.3 7.54 7
131.4 14.84 14
131.5 23.75 23
131.6 26.98 26
131.7 22.68 22
131.8 15.2 15
132.0 12.39 12
132.1 17.7 17
132.2 21.44 21
132.3 19.75 19
132.4 13.72 13
132.6 10.15 10
132.7 17.9 17
132.8 25.72 25
132.9 26.59 26
133.0 19.8 19
133.9 7.36 7
134.0 17.58 17
134.1 26.82 26
134.2 28.44 28
134.3 22.38 22
134.4 14.47 14
134.6 13.63 13
134.7 18.93 18
134.8 22.18 22
134.9 20.58 20
135.0 14.93 14
135.2 7.43 7
135.3 11.29 11
135.4 17.44 17
135.5 20.6 20
135.6 18.79 18
135.8 14.49 14
135.9 17.7 17
136.0 21.08 21
136.1 20.07 20
136.2 14.11 14
136.4 6.68 6
136.5 12.44 12
136.6 20.9 20
136.7 25.47 25
136.8 22.66 22
136.9 15.25 15
137.1 11.59 11
137.2 18.02 18
137.3 22.86 22
137.4 21.24 21
137.5 14.01 13
137.7 3.73 3
137.8 8.07 8
137.9 16.78 16
138.0 23.62 23
138.1 23.57 23
138.2 17.51 17
138.4 10.49 10
138.5 14.65 14
138.6 19.62 19
138.7 20.64 20
138.8 16.78 16
139.0 12.09 12
139.1 17.9 17
139.2 24.12 24
139.3 24.14 24
139.4 16.96 16
139.6 4.87 4
139.7 9.85 9
139.8 19.27 19
139.9 25.7 25
140.0 24.28 24
140.1 17.17 17
140.3 11.96 11
140.4 18.06 18
140.5 23.55 23
140.6 22.5 22
140.7 15.2 15
140.9 8.39 8
141.0 15.84 15
141.1 24.19 24
141.2 26.41 26
141.3 20.94 20
141.6 13.79 13
141.7 21.65 21
141.8 26.34 26
141.9 24.19 24
142.0 17.95 17
142.2 15.11 15
142.3 20.39 20
142.4 24.51 24
142.5 23.73 23
142.6 18.34 18
142.8 10.29 10
142.9 14.01 13
143.0 20.55 20
143.1 24.46 24
143.2 22.34 22
143.3 15.68 15
143.5 8.23 8
143.6 13.51 13
143.7 21.86 21
143.8 26.54 26
143.9 23.0 22
144.1 10.59 10
144.2 17.49 17
144.3 29.56 29
144.4 34.41 34
144.5 26.66 26
144.6 13.65 13
144.8 10.61 10
144.9 19.32 19
145.0 25.19 25
145.1 24.3 24
145.2 18.77 18
145.4 14.72 14
145.5 19.84 19
145.6 24.26 24
145.7 22.09 22
145.8 12.96 12
146.0 1.65 1
146.1 10.11 10
146.2 22.84 22
146.3 29.68 29
146.4 25.42 25
146.5 14.65 14
146.7 9.17 9
146.8 17.08 17
146.9 23.21 23
147.0 22.13 22
147.1 14.75 14
147.3 6.61 6
147.4 13.35 13
147.5 21.88 21
147.6 24.76 24
147.7 19.89 19
147.9 11.11 11
148.0 16.96 16
148.1 25.79 25
148.2 30.48 30
148.3 26.79 26
148.4 17.06 17
148.6 7.36 7
148.7 13.17 13
148.8 19.75 19
148.9 21.24 21
149.0 16.9 16
149.2 8.73 8
149.3 12.71 12
149.4 20.19 20
149.5 24.81 24
149.6 21.83 21
149.7 13.15 13
149.9 6.54 6
150.0 13.67 13
150.1 21.06 21
150.2 22.29 22
150.3 16.6 16
150.5 7.52 7
150.6 12.76 12
150.7 19.75 19
150.8 21.4 21
150.9 15.59 15
151.2 7.45 7
151.3 16.21 16
151.4 22.93 22
151.5 22.57 22
151.6 16.1 16
151.8 10.11 10
151.9 17.63 17
152.0 26.09 26
152.1 27.25 27
152.2 18.82 18
152.4 2.33 2
152.5 8.46 8
152.6 20.37 20
152.7 28.1 28
152.8 25.56 25
152.9 15.5 15
153.1 7.22 7
153.2 15.11 15
153.3 22.93 22
153.4 24.03 24
153.5 18.91 18
154.3 11.96 11
154.4 14.84 14
154.5 18.52 18
154.6 20.83 20
154.7 20.21 20
154.8 16.8 16
155.0 12.73 12
155.1 16.78 16
155.2 22.04 22
155.3 22.75 22
155.4 16.85 16
155.6 6.81 6
155.7 11.8 11
155.8 18.88 18
155.9 21.49 21
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599.3 23.66 23
599.4 28.24 28
599.5 25.17 25
599.6 16.71 16
//
system version 2.2.6-SNAPSHOT
