MassBank Record: MSBNK-RIKEN_NPDepo-NGA03759
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03759
RECORD_TITLE: Podophyllotoxin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes
CH$NAME: Podophyllotoxin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C22H22O8
CH$EXACT_MASS: 414.4158
CH$SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
CH$IUPAC: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1
CH$LINK: CAS
518-28-5
CH$LINK: CHEMSPIDER
10162 4699 24774779 25027419
CH$LINK: INCHIKEY
YJGVMLPVUAXIQN-DPUNPDONSA-N
CH$LINK: PUBCHEM
CID:6610290
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: splash10-01ri-4888890000-34c56bf093f554dc11a3
PK$NUM_PEAK: 4175
PK$PEAK: m/z int. rel.int.
50.6 8.15 8
50.7 15.24 15
50.8 22.62 22
50.9 23.77 23
51.0 18.08 18
51.9 11.08 11
52.0 17.6 17
52.1 21.79 21
52.2 19.88 19
52.3 14.0 13
52.5 10.85 10
52.6 16.03 16
52.7 20.8 20
52.8 21.23 21
52.9 16.68 16
53.2 10.58 10
53.3 17.65 17
53.4 22.42 22
53.5 21.09 21
53.6 15.11 15
53.9 9.52 9
54.0 16.32 16
54.1 21.23 21
54.2 20.06 20
54.5 13.91 13
54.6 18.98 18
54.7 21.36 21
54.8 18.64 18
54.9 13.48 13
55.1 12.4 12
55.2 16.59 16
55.3 19.47 19
55.4 18.39 18
55.5 13.51 13
55.7 7.38 7
55.8 12.4 12
55.9 18.87 18
56.0 20.55 20
56.1 15.85 15
57.0 9.34 9
57.1 17.02 17
57.2 23.17 23
57.3 23.12 23
57.4 17.09 17
57.6 8.96 8
57.7 14.45 14
57.8 21.86 21
57.9 24.13 24
58.0 18.82 18
58.3 9.77 9
58.4 18.24 18
58.5 24.49 24
58.6 22.96 22
58.7 14.54 14
58.9 5.79 5
59.0 12.72 12
59.1 20.67 20
59.2 22.94 22
59.3 18.26 18
59.4 10.85 10
59.6 8.42 8
59.7 14.66 14
59.8 19.92 19
59.9 19.59 19
60.0 14.18 14
60.2 9.91 9
60.3 15.92 15
60.4 21.68 21
60.5 21.5 21
60.6 14.81 14
60.8 4.55 4
60.9 10.67 10
61.0 20.53 20
61.1 25.55 25
61.2 21.03 21
61.3 10.63 10
61.5 3.62 3
61.6 11.73 11
61.7 20.4 20
61.8 22.85 22
61.9 17.56 17
62.0 9.52 9
62.2 8.53 8
62.3 14.66 14
62.4 17.94 17
62.5 15.17 15
62.8 8.06 8
62.9 16.46 16
63.0 22.42 22
63.1 20.4 20
63.2 12.52 12
63.4 8.01 8
63.5 15.24 15
63.6 22.11 22
63.7 23.17 23
63.8 17.85 17
64.1 10.24 10
64.2 16.03 16
64.3 18.78 18
64.4 16.3 16
64.6 9.64 9
64.7 13.12 13
64.8 19.5 19
64.9 23.26 23
65.0 20.87 20
65.1 14.09 14
65.3 7.11 7
65.4 10.72 10
65.5 15.56 15
65.6 17.6 17
65.7 15.24 15
66.0 10.65 10
66.1 16.82 16
66.2 21.36 21
66.3 19.92 19
66.4 13.69 13
66.6 9.61 9
66.7 15.71 15
66.8 21.09 21
66.9 20.8 20
67.0 15.2 15
67.2 8.1 8
67.3 12.04 12
67.4 16.75 16
67.5 17.45 17
67.6 13.39 13
67.8 7.9 7
67.9 12.63 12
68.0 19.47 19
68.1 23.55 23
68.2 22.22 22
68.3 16.73 16
68.5 10.92 10
68.6 16.19 16
68.7 23.26 23
68.8 25.53 25
68.9 19.77 19
69.0 9.91 9
69.2 8.19 8
69.3 17.6 17
69.4 24.09 24
69.5 21.95 21
69.6 13.12 13
69.8 4.05 4
69.9 10.9 10
70.0 19.68 19
70.1 22.76 22
70.2 18.12 18
71.1 7.27 7
71.2 14.23 14
71.3 21.63 21
71.4 23.59 23
71.5 18.28 18
71.7 8.13 8
71.8 13.03 13
71.9 20.82 20
72.0 24.56 24
72.1 20.8 20
72.2 12.31 12
72.4 8.69 8
72.5 16.97 16
72.6 23.66 23
72.7 23.03 23
72.8 16.79 16
73.0 10.69 10
73.1 14.3 14
73.2 17.51 17
73.3 16.57 16
73.4 11.89 11
73.6 8.91 8
73.7 15.11 15
73.8 21.9 21
73.9 23.64 23
74.0 18.69 18
74.1 10.76 10
74.3 7.32 7
74.4 12.72 12
74.5 17.09 17
74.6 16.52 16
74.7 11.14 11
74.9 4.89 4
75.0 11.3 11
75.1 20.1 20
75.2 24.0 23
75.3 19.77 19
75.4 11.17 11
75.6 7.56 7
75.7 14.23 14
75.8 18.28 18
75.9 15.24 15
76.2 8.01 8
76.3 15.11 15
76.4 20.26 20
76.5 19.63 19
76.6 13.91 13
76.8 6.78 6
76.9 11.71 11
77.0 18.01 17
77.1 19.97 19
77.2 16.32 16
77.3 10.78 10
77.5 9.57 9
77.6 13.62 13
77.7 16.64 16
77.8 15.92 15
78.1 10.74 10
78.2 17.29 17
78.3 22.85 22
78.4 21.99 21
78.5 14.5 14
78.8 6.35 6
78.9 15.58 15
79.0 23.12 23
79.1 23.35 23
79.2 16.37 16
79.4 6.89 6
79.5 12.83 12
79.6 20.19 20
79.7 21.52 21
79.8 15.42 15
80.0 6.46 6
80.1 12.16 12
80.2 20.1 20
80.3 24.34 24
80.4 22.62 22
80.5 17.13 17
80.7 11.17 11
80.8 14.66 14
80.9 18.96 18
81.0 19.56 19
81.1 15.02 15
81.3 6.17 6
81.4 10.47 10
81.5 18.05 18
81.6 21.81 21
81.7 18.03 18
81.9 8.51 8
82.0 13.85 13
82.1 22.22 22
82.2 25.78 25
82.3 21.0 20
82.4 11.75 11
82.6 6.69 6
82.7 13.26 13
82.8 19.34 19
82.9 20.17 20
83.0 15.35 15
83.2 6.96 6
83.3 11.3 11
83.4 19.07 19
83.5 23.91 23
83.6 21.39 21
83.7 13.26 13
83.9 5.99 5
84.0 13.01 12
84.1 21.03 21
84.2 23.08 23
84.3 17.2 17
85.2 8.78 8
85.3 15.35 15
85.4 19.7 19
85.5 17.69 17
85.8 9.77 9
85.9 16.59 16
86.0 22.81 22
86.1 23.17 23
86.2 16.64 16
86.4 5.2 5
86.5 10.36 10
86.6 19.14 19
86.7 24.09 24
86.8 21.45 21
86.9 13.71 13
87.1 6.8 6
87.2 13.1 13
87.3 20.89 20
87.4 23.5 23
87.5 19.05 19
88.3 10.49 10
88.4 14.18 14
88.5 20.01 19
88.6 23.23 23
88.7 20.46 20
88.8 13.1 13
89.0 7.99 7
89.1 15.02 15
89.2 22.02 21
89.3 22.9 22
89.4 17.02 17
90.3 9.19 9
90.4 14.93 14
90.5 19.7 19
90.6 19.97 19
90.7 15.76 15
90.9 10.22 10
91.0 15.33 15
91.1 22.04 22
91.2 23.82 23
91.3 18.55 18
91.6 10.78 10
91.7 17.33 17
91.8 21.68 21
91.9 20.44 20
92.0 14.81 14
92.2 9.79 9
92.3 15.17 15
92.4 21.36 21
92.5 22.2 22
92.6 15.58 15
92.8 3.62 3
92.9 9.5 9
93.0 18.39 18
93.1 21.86 21
93.2 17.15 17
93.5 7.5 7
93.6 16.05 16
93.7 23.23 23
93.8 22.9 22
93.9 15.24 15
94.1 6.55 6
94.2 13.76 13
94.3 22.24 22
94.4 24.18 24
94.5 17.9 17
95.4 8.44 8
95.5 16.66 16
95.6 22.87 22
95.7 21.95 21
95.8 15.33 15
96.0 8.33 8
96.1 12.74 12
96.2 18.17 18
96.3 20.28 20
96.4 17.78 17
96.6 12.4 12
96.7 16.32 16
96.8 22.02 21
96.9 23.8 23
97.0 19.27 19
97.1 11.37 11
97.3 6.55 6
97.4 13.39 13
97.5 21.54 21
97.6 24.54 24
97.7 19.29 19
97.8 9.82 9
98.0 7.63 7
98.1 15.96 15
98.2 21.63 21
98.3 19.9 19
98.4 12.65 12
98.6 7.32 7
98.7 14.16 14
98.8 21.27 21
98.9 21.97 21
99.0 15.24 15
99.2 6.28 6
99.3 13.3 13
99.4 21.99 21
99.5 24.85 24
99.6 20.06 20
99.7 12.31 12
99.9 10.04 10
100.0 16.07 16
100.1 21.34 21
100.2 21.86 21
100.3 17.18 17
100.6 10.78 10
100.7 17.18 17
100.8 21.05 21
100.9 18.66 18
101.8 10.04 10
101.9 15.49 15
102.0 20.71 20
102.1 22.29 22
102.2 18.75 18
103.1 9.7 9
103.2 16.48 16
103.3 20.58 20
103.4 17.87 17
103.5 10.76 10
103.7 6.71 6
103.8 14.45 14
103.9 23.55 23
104.0 27.01 26
104.1 21.66 21
104.2 11.59 11
104.4 8.69 8
104.5 17.99 17
104.6 24.81 24
104.7 22.92 22
104.8 14.18 14
105.0 6.96 6
105.1 14.34 14
105.2 21.99 21
105.3 23.32 23
105.4 17.65 17
105.7 11.64 11
105.8 18.33 18
105.9 22.58 22
106.0 20.82 20
106.1 13.76 13
106.3 6.48 6
106.4 12.4 12
106.5 18.93 18
106.6 20.19 20
106.7 15.76 15
106.9 8.62 8
107.0 12.65 12
107.1 18.87 18
107.2 21.66 21
107.3 17.99 17
107.6 9.05 9
107.7 16.77 16
107.8 23.01 22
107.9 22.85 22
108.0 16.64 16
108.9 11.14 11
109.0 16.1 16
109.1 19.05 19
109.2 16.86 16
109.5 11.08 11
109.6 16.86 16
109.7 20.4 20
109.8 18.62 18
109.9 13.33 13
110.1 9.61 9
110.2 13.46 13
110.3 17.67 17
110.4 19.16 19
110.5 16.61 16
110.6 11.37 11
110.8 8.78 8
110.9 15.78 15
111.0 23.26 23
111.1 24.49 24
111.2 17.74 17
111.3 8.53 8
111.5 8.35 8
111.6 15.69 15
111.7 19.97 19
111.8 18.55 18
112.0 12.0 11
112.1 14.99 14
112.2 21.27 21
112.3 24.52 24
112.4 19.68 19
112.5 9.59 9
112.7 6.87 6
112.8 15.98 15
112.9 21.52 21
113.0 18.55 18
113.1 10.63 10
113.3 7.47 7
113.4 14.99 14
113.5 21.9 21
113.6 23.32 23
113.7 18.62 18
113.8 11.75 11
114.0 9.95 9
114.1 15.13 15
114.2 18.91 18
114.3 18.24 18
114.6 12.81 12
114.7 17.85 17
114.8 22.67 22
114.9 23.44 23
115.0 18.96 18
115.1 12.25 12
115.3 10.36 10
115.4 15.69 15
115.5 19.25 19
115.6 17.81 17
115.9 11.77 11
116.0 17.38 17
116.1 21.61 21
116.2 20.08 20
116.3 13.73 13
116.5 8.62 8
116.6 15.44 15
116.7 23.14 23
116.8 24.99 24
116.9 18.96 18
117.0 9.64 9
117.2 6.55 6
117.3 13.57 13
117.4 18.93 18
117.5 18.14 18
117.6 12.47 12
117.8 7.9 7
117.9 14.14 14
118.0 21.05 21
118.1 22.42 22
118.2 16.66 16
118.4 5.99 5
118.5 11.12 11
118.6 19.88 19
118.7 24.99 24
118.8 22.4 22
118.9 14.84 14
119.1 9.93 9
119.2 16.73 16
119.3 23.21 23
119.4 23.28 23
119.5 16.73 16
119.7 7.38 7
119.8 12.18 12
119.9 19.05 19
120.0 21.7 21
120.1 17.87 17
120.3 8.85 8
120.4 13.39 13
120.5 21.25 21
120.6 25.46 25
120.7 22.29 22
120.8 14.45 14
121.0 10.11 10
121.1 17.0 16
121.2 22.58 22
121.3 21.0 20
121.4 13.35 13
121.6 7.36 7
121.7 14.84 14
121.8 22.69 22
121.9 24.47 24
122.0 19.18 19
122.9 5.45 5
123.0 11.08 11
123.1 17.81 17
123.2 20.44 20
123.3 17.15 17
123.5 10.42 10
123.6 14.95 14
123.7 21.36 21
123.8 23.8 23
123.9 19.65 19
124.0 11.57 11
124.2 5.81 5
124.3 12.58 12
124.4 19.92 19
124.5 21.18 21
124.6 15.13 15
124.8 5.36 5
124.9 10.69 10
125.0 18.35 18
125.1 21.48 21
125.2 17.78 17
125.3 10.67 10
125.5 7.99 7
125.6 15.53 15
125.7 23.23 23
125.8 25.3 25
125.9 20.4 20
126.0 12.88 12
126.2 10.63 10
126.3 15.78 15
126.4 18.82 18
126.5 16.59 16
126.7 8.55 8
126.8 12.18 12
126.9 19.5 19
127.0 23.48 23
127.1 19.7 19
127.4 9.75 9
127.5 18.48 18
127.6 25.24 25
127.7 24.99 24
127.8 18.89 18
127.9 12.09 12
128.6 6.93 6
128.7 10.02 10
128.8 16.55 16
128.9 21.86 21
129.0 22.24 22
129.1 17.2 17
129.4 10.02 10
129.5 16.97 16
129.6 20.69 20
129.7 17.49 17
130.0 9.73 9
130.1 16.01 15
130.2 20.24 20
130.3 19.2 19
130.4 14.61 14
130.6 11.91 11
130.7 16.79 16
130.8 22.22 22
130.9 23.57 23
131.0 18.66 18
131.1 10.6 10
131.3 8.87 8
131.4 16.25 16
131.5 20.96 20
131.6 18.39 18
131.7 10.63 10
131.9 5.72 5
132.0 14.23 14
132.1 23.55 23
132.2 26.07 26
132.3 20.13 20
132.4 11.44 11
132.6 10.09 10
132.7 15.8 15
132.8 18.82 18
132.9 16.52 16
133.2 11.59 11
133.3 17.83 17
133.4 21.36 21
133.5 18.53 18
133.6 11.82 11
133.8 8.67 8
133.9 14.97 14
134.0 20.6 20
134.1 20.17 20
134.2 13.1 13
134.4 2.3 2
134.5 7.95 7
134.6 17.81 17
134.7 24.79 24
134.8 23.71 23
134.9 15.58 15
135.1 7.79 7
135.2 15.87 15
135.3 24.31 24
135.4 25.24 25
135.5 18.21 18
135.7 8.76 8
135.8 14.32 14
135.9 21.54 21
136.0 23.91 23
136.1 19.61 19
136.2 12.61 12
136.4 10.74 10
136.5 16.16 16
136.6 20.15 20
136.7 18.84 18
136.8 12.76 12
137.0 7.56 7
137.1 14.57 14
137.2 21.99 21
137.3 22.81 22
137.4 16.25 16
137.6 7.61 7
137.7 14.12 14
137.8 22.22 22
137.9 24.67 24
138.0 19.36 19
138.1 10.67 10
138.3 7.81 7
138.4 15.6 15
138.5 21.97 21
138.6 21.07 21
138.7 13.42 13
138.9 4.3 4
139.0 10.18 10
139.1 17.4 17
139.2 19.36 19
139.3 14.43 14
139.5 3.85 3
139.6 8.78 8
139.7 18.66 18
139.8 25.48 25
139.9 23.64 23
140.0 15.58 15
140.8 10.4 10
140.9 12.92 12
141.0 17.94 17
141.1 20.73 20
141.2 17.92 17
141.4 11.91 11
141.5 18.98 18
141.6 27.78 27
141.7 29.99 29
141.8 23.46 23
141.9 13.6 13
142.1 8.28 8
142.2 14.14 14
142.3 20.22 20
142.4 22.2 22
142.5 18.71 18
142.6 12.31 12
142.8 9.73 9
142.9 16.34 16
143.0 22.4 22
143.1 22.4 22
143.2 16.19 16
143.4 8.85 8
143.5 15.29 15
143.6 22.74 22
143.7 23.93 23
143.8 17.74 17
144.0 7.81 7
144.1 12.99 12
144.2 20.55 20
144.3 23.46 23
144.4 18.71 18
144.5 9.66 9
144.7 5.02 5
144.8 13.06 13
144.9 20.46 20
145.0 20.8 20
145.1 14.27 14
145.3 6.82 6
145.4 13.01 12
145.5 20.94 20
145.6 23.75 23
145.7 19.02 19
146.0 10.65 10
146.1 18.73 18
146.2 23.95 23
146.3 21.3 21
146.4 12.88 12
146.6 7.68 7
146.7 15.92 15
146.8 23.84 23
146.9 24.56 24
147.0 17.56 17
147.3 9.0 8
147.4 16.39 16
147.5 20.85 20
147.6 18.66 18
147.7 12.11 12
147.9 7.95 7
148.0 13.94 13
148.1 20.13 20
148.2 21.7 21
148.3 17.81 17
149.1 10.27 10
149.2 14.77 14
149.3 21.48 21
149.4 24.38 24
149.5 20.46 20
149.6 12.79 12
149.8 7.74 7
149.9 12.09 12
150.0 16.59 16
150.1 17.78 17
150.2 14.95 14
150.4 9.77 9
150.5 14.12 14
150.6 20.69 20
150.7 23.93 23
150.8 21.03 21
150.9 14.61 14
151.1 10.56 10
151.2 15.53 15
151.3 21.03 21
151.4 22.35 22
151.5 17.65 17
151.8 11.17 11
151.9 18.75 18
152.0 22.83 22
152.1 19.86 19
152.2 13.01 12
152.4 11.32 11
152.5 17.04 17
152.6 20.01 19
152.7 16.77 16
152.8 9.7 9
153.0 6.8 6
153.1 14.5 14
153.2 22.4 22
153.3 24.61 24
153.4 19.52 19
154.3 9.82 9
154.4 17.29 17
154.5 23.08 23
154.6 21.81 21
154.7 14.63 14
154.9 8.49 8
155.0 15.26 15
155.1 22.02 21
155.2 22.17 22
155.3 15.2 15
155.5 5.7 5
155.6 11.71 11
155.7 20.31 20
155.8 24.36 24
155.9 20.49 20
156.0 11.93 11
156.2 6.35 6
156.3 12.63 12
156.4 18.44 18
156.5 18.66 18
156.6 13.46 13
156.8 7.59 7
156.9 13.15 13
157.0 20.04 20
157.1 22.56 22
157.2 18.87 18
157.3 12.13 12
157.5 9.82 9
157.6 16.97 16
157.7 23.64 23
157.8 23.66 23
157.9 16.37 16
158.1 6.75 6
158.2 13.37 13
158.3 22.11 22
158.4 25.1 25
158.5 19.61 19
158.7 7.5 7
158.8 12.67 12
158.9 21.36 21
159.0 25.8 25
159.1 23.01 22
159.2 15.69 15
159.4 7.95 7
159.5 13.28 13
159.6 21.0 20
159.7 23.82 23
159.8 18.64 18
160.0 8.04 8
160.1 13.01 12
160.2 19.9 19
160.3 21.45 21
160.4 15.87 15
160.7 7.65 7
160.8 15.96 15
160.9 22.62 22
161.0 22.6 22
161.1 16.21 16
161.3 7.56 7
161.4 13.03 13
161.5 20.91 20
161.6 24.7 24
161.7 21.18 21
161.8 13.08 13
162.0 8.49 8
162.1 16.41 16
162.2 23.14 23
162.3 21.57 21
162.4 12.67 12
162.6 5.04 5
162.7 13.08 13
162.8 22.08 22
162.9 25.08 25
163.0 20.26 20
163.3 11.26 11
163.4 18.82 18
163.5 24.0 23
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//
