MassBank Record: MSBNK-RIKEN_NPDepo-NGA04128
ACCESSION: MSBNK-RIKEN_NPDepo-NGA04128
RECORD_TITLE: Hupehemonoside; 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: SubCategory_DNP: Steroidal alkaloids, Cevanine alkaloids
CH$NAME: Hupehemonoside
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C33H53NO8
CH$EXACT_MASS: 591.7923
CH$SMILES: CC1CC[C@@H]2N(C1)CC1C(CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(C)O
CH$IUPAC: InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16?,17?,18-,19-,20+,21?,22?,23+,24-,26-,27+,28-,29+,30-,31-,32-,33+/m1/s1
CH$LINK: CAS
143120-88-1
CH$LINK: CHEMSPIDER
117023
CH$LINK: INCHIKEY
DHQFYEJMFMYGCV-CRPZZPISSA-N
AC$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$SPLASH: splash10-03di-4888978800-6b5e6de73756e5f37260
PK$NUM_PEAK: 4954
PK$PEAK: m/z int. rel.int.
51.0 9.53 9
51.1 10.86 10
51.2 11.58 11
51.3 11.14 11
51.4 10.34 10
51.5 11.01 10
51.6 13.69 13
51.7 16.25 16
51.8 16.11 16
51.9 13.67 13
52.7 12.21 12
52.8 13.87 13
52.9 15.63 15
53.0 16.11 16
53.1 14.52 14
53.2 11.77 11
53.4 10.58 10
53.5 13.06 13
53.6 15.13 15
53.7 14.87 14
53.8 12.69 12
53.9 10.58 10
54.1 9.99 9
54.2 10.95 10
54.3 11.71 11
54.4 11.16 11
55.2 8.5 8
55.3 9.46 9
55.4 10.95 10
55.5 12.54 12
55.6 13.34 13
55.7 13.39 13
55.8 13.72 13
55.9 14.91 14
56.0 16.2 16
56.1 16.7 16
56.2 15.96 15
56.3 14.28 14
57.4 9.14 9
57.5 10.38 10
57.6 11.99 11
57.7 13.82 13
57.8 15.61 15
57.9 17.01 16
58.0 16.99 16
58.1 14.39 14
58.2 9.51 9
58.4 3.51 3
58.5 6.35 6
58.6 11.06 11
58.7 14.48 14
58.8 14.74 14
58.9 12.39 12
59.2 9.31 9
59.3 11.32 11
59.4 13.52 13
59.5 15.22 15
59.6 15.39 15
59.7 13.41 13
59.8 10.53 10
60.0 10.2 10
60.1 11.4 11
60.2 11.69 11
60.3 11.6 11
60.4 12.1 12
60.5 13.08 13
60.6 14.0 13
60.7 14.11 14
60.8 12.47 12
61.0 8.02 8
61.1 10.42 10
61.2 16.09 16
61.3 21.7 21
61.4 23.79 23
61.5 20.87 20
61.6 14.63 14
61.9 10.2 10
62.0 13.28 13
62.1 14.26 14
62.2 13.78 13
62.3 14.26 14
62.4 16.53 16
62.5 18.56 18
62.6 18.08 18
62.7 15.29 15
62.8 12.43 12
63.1 10.66 10
63.2 12.32 12
63.3 15.42 15
63.4 17.79 17
63.5 17.31 17
64.3 9.09 9
64.4 11.1 11
64.5 11.34 11
64.6 10.79 10
64.7 11.71 11
64.8 14.11 14
64.9 16.16 16
65.0 16.48 16
65.1 15.22 15
65.4 11.58 11
65.5 14.41 14
65.6 17.6 17
65.7 17.73 17
65.8 14.39 14
65.9 10.25 10
66.2 6.91 6
66.3 9.03 9
66.4 12.17 12
66.5 14.48 14
66.6 14.33 14
66.9 11.38 11
67.0 13.56 13
67.1 14.7 14
67.2 13.74 13
67.3 11.99 11
67.6 11.49 11
67.7 12.78 12
67.8 14.41 14
67.9 15.26 15
68.0 14.09 14
68.1 10.9 10
68.4 7.15 7
68.5 9.59 9
68.6 11.4 11
68.7 11.82 11
68.8 11.38 11
68.9 10.99 10
69.0 11.01 10
69.1 11.84 11
69.2 14.0 13
69.3 16.7 16
69.4 17.38 17
69.5 14.26 14
69.6 9.16 9
70.1 10.4 10
70.2 10.55 10
70.3 12.34 12
70.4 15.44 15
70.5 16.75 16
70.6 15.15 15
71.3 7.28 7
71.4 9.29 9
71.5 9.86 9
71.6 9.4 9
71.7 10.64 10
71.8 14.22 14
71.9 17.16 17
72.0 16.7 16
72.1 13.63 13
72.2 10.66 10
74.3 7.54 7
74.4 9.05 9
74.5 12.89 12
74.6 16.18 16
74.7 15.72 15
75.7 8.46 8
75.8 10.1 10
75.9 12.36 12
76.0 14.35 14
76.1 15.72 15
76.2 16.35 16
76.3 15.87 15
76.4 14.35 14
76.5 12.63 12
76.8 11.21 11
76.9 12.28 12
77.0 14.11 14
77.1 14.78 14
77.2 13.06 13
77.3 10.47 10
77.8 10.14 10
77.9 11.23 11
78.0 12.58 12
78.1 13.58 13
78.2 13.85 13
78.3 12.76 12
78.6 10.34 10
78.7 11.88 11
78.8 12.73 12
78.9 12.54 12
79.0 11.64 11
79.1 10.4 10
79.2 9.22 9
80.0 5.78 5
80.1 7.61 7
80.2 10.9 10
80.3 12.65 12
80.4 11.54 11
80.5 9.25 9
80.9 8.87 8
81.0 8.96 8
81.1 10.55 10
81.2 13.54 13
81.3 15.74 15
81.4 15.31 15
81.5 12.32 12
81.6 9.01 9
82.4 7.11 7
82.5 8.83 8
82.6 11.12 11
82.7 13.43 13
82.8 14.83 14
82.9 15.07 15
83.0 14.89 14
83.1 14.81 14
83.2 13.98 13
83.3 11.88 11
84.0 6.35 6
84.1 9.16 9
84.2 13.85 13
84.3 16.51 16
84.4 15.15 15
84.5 11.23 11
84.6 7.74 7
84.9 7.37 7
85.0 8.42 8
85.1 9.88 9
85.2 11.32 11
85.3 11.34 11
85.4 9.18 9
85.6 5.76 5
85.7 8.44 8
85.8 12.93 12
85.9 16.66 16
86.0 18.03 18
86.1 16.66 16
86.2 13.19 13
86.3 9.2 9
86.5 6.63 6
86.6 8.48 8
86.7 10.51 10
86.8 11.6 11
86.9 11.93 11
87.0 12.06 12
87.1 12.06 12
87.2 11.82 11
87.3 11.25 11
87.4 10.71 10
87.5 10.92 10
87.6 12.12 12
87.7 13.28 13
87.8 12.43 12
87.9 8.96 8
88.1 4.3 4
88.2 7.24 7
88.3 11.38 11
88.4 13.5 13
88.5 12.71 12
88.8 10.88 10
88.9 13.48 13
89.0 15.22 15
89.1 15.18 15
89.2 14.46 14
89.3 14.15 14
89.4 13.3 13
89.5 10.66 10
89.8 7.37 7
89.9 11.8 11
90.0 16.07 16
90.1 17.2 17
90.2 14.76 14
90.3 11.38 11
91.0 7.65 7
91.1 9.86 9
91.2 11.95 11
91.3 12.34 12
91.6 10.49 10
91.7 12.36 12
91.8 14.72 14
91.9 15.39 15
92.0 13.74 13
92.2 10.66 10
92.3 12.65 12
92.4 15.77 15
92.5 18.01 17
92.6 18.75 18
92.7 18.38 18
92.8 16.9 16
92.9 14.06 14
93.2 9.92 9
93.3 13.87 13
93.4 16.94 16
93.5 17.07 17
94.3 7.48 7
94.4 11.54 11
94.5 15.53 15
94.6 17.49 17
94.7 17.55 17
94.8 16.11 16
94.9 13.61 13
95.8 10.16 10
95.9 12.25 12
96.0 14.22 14
96.1 14.57 14
96.4 12.82 12
96.5 14.78 14
96.6 16.83 16
96.7 17.27 17
96.8 15.7 15
97.1 13.41 13
97.2 14.59 14
97.3 15.37 15
97.4 15.68 15
97.5 15.31 15
97.6 13.82 13
97.8 11.08 11
97.9 12.89 12
98.0 15.96 15
98.1 17.82 17
98.2 17.12 17
98.3 14.83 14
98.4 12.6 12
98.5 10.62 10
98.7 5.91 5
98.8 7.39 7
98.9 12.76 12
99.0 18.08 18
99.1 19.25 19
99.2 16.66 16
99.5 14.41 14
99.6 15.68 15
99.7 16.22 16
99.8 16.07 16
99.9 15.05 15
100.0 13.3 13
101.0 9.46 9
101.1 11.23 11
101.2 13.48 13
101.3 14.2 14
101.4 12.69 12
101.5 10.51 10
101.6 9.2 9
101.8 7.83 7
101.9 8.7 8
102.0 11.86 11
102.1 16.11 16
102.2 19.28 19
102.3 19.78 19
102.4 17.47 17
103.6 8.55 8
103.7 9.79 9
103.8 11.58 11
103.9 13.3 13
104.0 14.15 14
104.1 13.69 13
104.2 12.08 12
105.1 4.91 4
105.2 6.96 6
105.3 10.47 10
105.4 13.34 13
105.5 14.91 14
105.6 15.53 15
105.7 14.96 14
105.8 13.08 13
106.8 10.23 10
106.9 11.45 11
107.0 14.81 14
107.1 19.28 19
107.2 21.96 21
107.3 20.67 20
107.4 17.1 17
107.5 14.63 14
107.6 14.35 14
107.7 14.52 14
108.0 13.39 13
108.1 15.39 15
108.2 16.96 16
108.3 16.31 16
108.4 13.85 13
108.6 12.06 12
108.7 14.39 14
108.8 17.23 17
108.9 19.52 19
109.0 20.98 20
109.1 20.89 20
109.2 18.21 18
109.3 13.39 13
109.6 9.31 9
109.7 12.67 12
109.8 14.72 14
109.9 14.2 14
110.0 12.17 12
110.3 11.71 11
110.4 13.3 13
110.5 14.48 14
110.6 14.85 14
110.7 14.57 14
110.8 13.93 13
111.7 8.79 8
111.8 11.77 11
111.9 20.8 20
112.0 31.64 31
112.1 34.1 34
112.2 24.84 24
112.3 13.04 13
112.5 9.86 9
112.6 12.12 12
112.7 13.54 13
112.8 14.94 14
112.9 16.07 16
113.0 16.2 16
113.1 15.53 15
113.2 14.26 14
113.3 12.43 12
113.5 10.53 10
113.6 12.28 12
113.7 14.59 14
113.8 15.09 15
113.9 12.34 12
114.0 7.81 7
114.2 6.63 6
114.3 9.73 9
114.4 10.66 10
114.5 9.2 9
114.6 8.68 8
114.7 11.45 11
114.8 15.87 15
114.9 18.4 18
115.0 16.9 16
115.1 12.17 12
115.3 6.8 6
115.4 10.01 9
115.5 14.33 14
115.6 16.27 16
115.7 14.89 14
115.8 11.99 11
116.1 9.33 9
116.2 10.82 10
116.3 13.72 13
116.4 17.55 17
116.5 20.63 20
116.6 21.46 21
116.7 20.28 20
116.8 18.23 18
116.9 16.22 16
117.0 15.07 15
117.1 15.18 15
117.2 15.55 15
117.3 14.2 14
117.4 10.64 10
117.7 7.52 7
117.8 11.1 11
117.9 17.29 17
118.0 23.27 23
118.1 23.22 23
118.2 16.42 16
118.4 12.06 12
118.5 18.4 18
118.6 20.74 20
118.7 16.35 16
118.8 10.49 10
119.0 9.55 9
119.1 11.14 11
119.2 11.91 11
119.3 12.71 12
119.4 14.02 14
119.5 14.78 14
119.6 13.67 13
119.7 10.9 10
120.1 11.06 11
120.2 10.9 10
120.3 11.56 11
120.4 13.98 13
120.5 16.2 16
120.6 15.57 15
120.7 11.88 11
121.0 8.37 8
121.1 11.14 11
121.2 12.36 12
121.3 11.8 11
122.0 10.62 10
122.1 12.15 12
122.2 14.61 14
122.3 15.61 15
122.4 14.17 14
122.5 11.75 11
122.7 11.06 11
122.8 12.36 12
122.9 13.48 13
123.0 14.15 14
123.1 13.89 13
123.2 12.19 12
123.4 10.14 10
123.5 12.25 12
123.6 14.33 14
123.7 14.11 14
124.0 12.34 12
124.1 14.81 14
124.2 16.96 16
124.3 18.12 18
124.4 18.36 18
124.5 17.55 17
124.6 16.18 16
124.7 15.02 15
124.8 14.09 14
125.1 12.01 11
125.2 15.09 15
125.3 18.08 18
125.4 17.68 17
125.5 13.45 13
125.6 8.44 8
125.8 7.06 7
125.9 9.81 9
126.0 12.28 12
126.1 13.39 13
126.2 12.69 12
126.5 10.27 10
126.6 12.25 12
126.7 14.46 14
126.8 16.62 16
126.9 18.51 18
127.0 19.25 19
127.1 17.88 17
127.2 14.61 14
127.3 11.12 11
127.5 9.66 9
127.6 11.8 11
127.7 14.44 14
127.8 16.4 16
127.9 16.94 16
128.0 15.59 15
129.2 9.18 9
129.3 9.9 9
129.4 12.01 11
129.5 14.06 14
129.6 14.57 14
129.7 14.0 13
129.8 14.0 13
129.9 14.37 14
130.0 13.58 13
130.1 11.38 11
130.5 9.97 9
130.6 10.16 10
130.7 11.01 10
130.8 12.36 12
130.9 13.19 13
131.0 12.73 12
131.1 11.3 11
131.2 9.92 9
132.6 7.11 7
132.7 8.05 8
132.8 9.83 9
132.9 11.47 11
133.0 11.54 11
133.1 10.18 10
133.7 8.87 8
133.8 10.55 10
133.9 13.67 13
134.0 15.55 15
134.1 14.44 14
134.2 11.51 11
134.9 10.1 10
135.0 10.66 10
135.1 11.38 11
135.2 11.88 11
135.3 11.38 11
135.4 9.38 9
135.7 6.06 6
135.8 9.49 9
135.9 12.39 12
136.0 12.8 12
136.1 11.36 11
136.2 9.94 9
137.0 7.61 7
137.1 9.57 9
137.2 10.18 10
137.3 9.01 9
137.4 8.79 8
137.5 11.32 11
137.6 14.96 14
137.7 17.05 17
137.8 16.59 16
137.9 14.46 14
138.0 11.91 11
138.2 9.97 9
138.3 12.08 12
138.4 15.39 15
138.5 17.64 17
138.6 16.99 16
138.7 13.91 13
138.9 10.53 10
139.0 12.41 12
139.1 15.02 15
139.2 16.81 16
139.3 16.81 16
139.4 14.94 14
139.7 11.36 11
139.8 14.98 14
139.9 18.53 18
140.0 19.17 19
140.1 16.99 16
141.8 9.25 9
141.9 10.88 10
142.0 12.54 12
142.1 13.67 13
142.2 13.87 13
142.3 12.65 12
142.4 10.18 10
142.5 7.52 7
142.7 6.32 6
142.8 8.72 8
142.9 11.4 11
143.0 12.52 12
143.1 11.86 11
143.2 10.66 10
143.5 9.35 9
143.6 10.9 10
143.7 12.76 12
143.8 13.52 13
143.9 12.73 12
144.0 11.01 10
144.3 9.05 9
144.4 10.2 10
144.5 11.36 11
144.6 12.01 11
144.7 11.93 11
144.8 11.19 11
144.9 10.27 10
145.0 9.44 9
145.3 8.61 8
145.4 9.92 9
145.5 11.21 11
145.6 11.3 11
145.7 10.2 10
145.8 9.55 9
145.9 10.53 10
146.0 12.08 12
146.1 11.88 11
146.2 9.14 9
146.3 5.26 5
146.5 1.29 1
146.6 3.53 3
146.7 7.94 7
146.8 12.12 12
146.9 14.48 14
147.0 15.37 15
147.1 15.9 15
147.2 15.81 15
147.3 13.93 13
147.4 10.58 10
147.6 8.11 8
147.7 10.47 10
147.8 12.93 12
147.9 13.93 13
148.0 13.48 13
148.1 12.39 12
148.2 11.43 11
148.3 10.86 10
148.4 10.31 10
148.7 7.98 7
148.8 9.7 9
148.9 13.06 13
149.0 15.92 15
149.1 15.98 15
149.2 13.11 13
149.3 9.35 9
149.5 6.72 6
149.6 8.53 8
149.7 11.51 11
149.8 14.5 14
149.9 15.94 15
150.0 15.0 14
150.1 12.73 12
151.1 9.27 9
151.2 10.88 10
151.3 13.26 13
151.4 14.72 14
151.5 13.69 13
151.6 11.12 11
151.9 8.98 8
152.0 9.97 9
152.1 11.03 11
152.2 12.17 12
152.3 13.39 13
152.4 14.24 14
152.5 13.98 13
152.6 13.02 13
153.0 11.91 11
153.1 12.76 12
153.2 14.61 14
153.3 15.72 15
153.4 15.05 15
153.5 13.65 13
153.8 12.25 12
153.9 13.39 13
154.0 14.48 14
154.1 13.74 13
154.4 11.27 11
154.5 14.57 14
154.6 16.4 16
154.7 16.09 16
154.8 15.94 15
154.9 17.38 17
155.0 18.53 18
155.1 16.99 16
155.2 13.5 13
155.3 10.77 10
155.5 10.07 10
155.6 11.4 11
155.7 14.2 14
155.8 16.88 16
155.9 16.7 16
156.0 13.82 13
156.7 12.67 12
156.8 13.76 13
156.9 15.18 15
157.0 17.16 17
157.1 19.23 19
157.2 19.91 19
157.3 17.82 17
157.4 13.91 13
157.6 12.39 12
157.7 16.01 15
157.8 18.97 18
157.9 19.1 19
158.0 17.1 17
158.1 14.96 14
158.2 13.45 13
158.3 12.15 12
159.1 7.83 7
159.2 10.18 10
159.3 12.36 12
159.4 12.95 12
159.5 11.99 11
160.9 10.05 10
161.0 11.47 11
161.1 13.8 13
161.2 15.61 15
161.3 15.83 15
161.4 14.17 14
161.7 11.21 11
161.8 13.13 13
161.9 13.96 13
162.0 13.13 13
162.1 11.49 11
162.3 10.16 10
162.4 11.77 11
162.5 13.82 13
162.6 14.13 14
162.7 11.82 11
162.8 8.46 8
163.0 7.61 7
163.1 9.49 9
163.2 10.58 10
163.3 10.71 10
163.4 10.97 10
163.5 11.56 11
163.6 11.67 11
163.7 10.97 10
163.8 10.27 10
163.9 10.73 10
164.0 12.65 12
164.1 14.76 14
164.2 15.53 15
164.3 14.22 14
164.4 11.95 11
165.0 9.94 9
165.1 12.95 12
165.2 15.7 15
165.3 15.72 15
165.4 13.15 13
165.6 10.62 10
165.7 12.76 12
165.8 14.68 14
165.9 14.81 14
166.0 13.34 13
166.1 11.01 10
166.2 8.5 8
166.4 7.09 7
166.5 9.09 9
166.6 11.23 11
166.7 11.77 11
166.8 10.68 10
166.9 9.75 9
167.0 10.71 10
167.1 13.08 13
167.2 14.7 14
167.3 14.15 14
167.4 12.58 12
167.8 11.86 11
167.9 12.6 12
168.0 15.07 15
168.1 17.66 17
168.2 18.36 18
168.3 17.07 17
168.4 15.77 15
168.5 15.48 15
168.6 15.24 15
168.9 13.02 13
169.0 15.09 15
169.1 17.16 17
169.2 17.79 17
169.3 16.81 16
169.4 14.94 14
169.5 13.39 13
169.6 12.97 12
170.0 11.99 11
170.1 14.17 14
170.2 15.92 15
170.3 16.01 15
170.4 15.72 15
170.5 16.81 16
170.6 18.53 18
170.7 18.97 18
170.8 18.03 18
170.9 17.64 17
171.0 18.93 18
171.1 20.69 20
171.2 20.69 20
171.3 17.77 17
171.4 12.87 12
171.7 9.44 9
171.8 12.87 12
171.9 15.68 15
172.0 16.75 16
172.1 16.55 16
172.2 15.94 15
172.3 15.55 15
172.4 15.07 15
172.5 14.06 14
172.6 12.54 12
173.3 10.53 10
173.4 12.28 12
173.5 14.37 14
173.6 14.96 14
173.7 14.35 14
173.8 13.65 13
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//
