MassBank Record: MSBNK-RIKEN_NPDepo-NGA03184
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03184
RECORD_TITLE: 14,16-Dianhydrogitoxigenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Cardanolides
CH$NAME: 14,16-Dianhydrogitoxigenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C23H30O3
CH$EXACT_MASS: 354.4937
CH$SMILES: C[C@]12CCC3C(CCC4CC(O)CC[C@@]43C)C1=CC=C2C1=CC(=O)OC1
CH$IUPAC: InChI=1S/C23H30O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h5-6,11,15-17,20,24H,3-4,7-10,12-13H2,1-2H3/t15?,16?,17?,20?,22-,23+/m0/s1
CH$LINK: CAS
511-17-1
CH$LINK: INCHIKEY
CJAOKHQEBDVGKO-CPHGQHJYSA-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 POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-1951000000-1e3387388eef707c9a04
PK$NUM_PEAK: 790
PK$PEAK: m/z int. rel.int.
54.6 2.11 2
54.7 3.48 3
54.8 5.18 5
54.9 7.24 7
55.0 9.59 9
55.1 11.61 11
55.2 11.98 11
55.3 9.83 9
55.4 5.93 5
55.5 2.24 2
66.4 2.04 2
66.5 2.99 2
66.6 4.59 4
66.7 7.32 7
66.8 10.24 10
66.9 11.67 11
67.0 11.73 11
67.1 12.06 12
67.2 12.73 12
67.3 11.56 11
67.4 7.56 7
67.5 2.81 2
68.5 2.06 2
68.6 3.62 3
68.7 5.72 5
68.8 8.1 8
68.9 10.2 10
69.0 11.06 11
69.1 10.17 10
69.2 8.14 8
69.3 5.94 5
69.4 3.9 3
69.5 2.01 2
78.5 1.3 1
78.6 2.69 2
78.7 4.17 4
78.8 4.92 4
78.9 4.92 4
79.0 5.26 5
79.1 6.62 6
79.2 7.77 7
79.3 6.93 6
79.4 4.16 4
79.5 1.38 1
80.4 2.36 2
80.5 3.36 3
80.6 5.5 5
80.7 9.71 9
80.8 15.36 15
80.9 20.26 20
81.0 22.35 22
81.1 21.17 21
81.2 18.08 18
81.3 14.88 14
81.4 11.96 11
81.5 8.32 8
81.6 3.94 3
82.4 1.15 1
82.5 2.05 2
82.6 4.55 4
82.7 8.87 8
82.8 13.68 13
82.9 17.19 17
83.0 19.13 19
83.1 20.04 20
83.2 19.39 19
83.3 16.0 15
83.4 10.16 10
83.5 4.2 4
90.5 1.33 1
90.6 2.63 2
90.7 5.09 5
90.8 8.4 8
90.9 11.31 11
91.0 12.51 12
91.1 11.45 11
91.2 8.62 8
91.3 5.21 5
91.4 2.4 2
92.4 1.19 1
92.5 2.38 2
92.6 3.63 3
92.7 5.2 5
92.8 7.46 7
92.9 10.19 10
93.0 12.72 12
93.1 14.33 14
93.2 14.24 14
93.3 11.85 11
93.4 7.72 7
93.5 3.62 3
94.6 1.91 1
94.7 3.43 3
94.8 6.72 6
94.9 11.95 11
95.0 17.84 17
95.1 21.76 21
95.2 21.2 21
95.3 15.88 15
95.4 8.44 8
95.5 2.45 2
104.4 0.52 0
104.5 2.71 2
104.6 6.61 6
104.7 10.93 10
104.8 14.46 14
104.9 16.7 16
105.0 17.83 17
105.1 18.28 18
105.2 18.08 18
105.3 16.29 16
105.4 12.08 12
105.5 6.45 6
105.6 1.83 1
106.3 1.32 1
106.4 2.83 2
106.5 4.05 4
106.6 5.03 5
106.7 7.07 7
106.8 10.78 10
106.9 14.63 14
107.0 16.62 16
107.1 16.68 16
107.2 15.91 15
107.3 14.39 14
107.4 11.26 11
107.5 6.76 6
107.6 2.59 2
108.3 0.86 0
108.4 2.72 2
108.5 5.01 5
108.6 7.15 7
108.7 9.98 9
108.8 15.4 15
108.9 24.03 24
109.0 33.31 33
109.1 38.54 38
109.2 36.43 36
109.3 27.78 27
109.4 16.64 16
109.5 7.2 7
109.6 2.14 2
116.7 0.83 0
116.8 2.73 2
116.9 4.98 4
117.0 6.1 6
117.1 5.54 5
117.2 4.13 4
117.3 2.8 2
118.4 0.21 0
118.5 1.5 1
118.6 4.83 4
118.7 10.03 10
118.8 15.95 15
118.9 20.57 20
119.0 22.57 22
119.1 22.48 22
119.2 21.53 21
119.3 19.44 19
119.4 14.88 14
119.5 8.31 8
119.6 2.55 2
120.4 0.97 0
120.5 2.47 2
120.6 3.88 3
120.7 5.16 5
120.8 7.08 7
120.9 9.53 9
121.0 11.0 10
121.1 10.63 10
121.2 9.14 9
121.3 7.23 7
121.4 4.87 4
121.5 2.33 2
128.6 3.19 3
128.7 4.72 4
128.8 7.85 7
128.9 11.19 11
129.0 12.44 12
129.1 11.04 11
129.2 8.32 8
129.3 5.59 5
129.4 3.27 3
130.4 1.01 1
130.5 2.64 2
130.6 5.67 5
130.7 9.75 9
130.8 15.33 15
130.9 22.76 22
131.0 29.85 29
131.1 32.75 32
131.2 29.81 29
131.3 22.73 22
131.4 14.28 14
131.5 6.7 6
131.6 1.64 1
132.5 2.23 2
132.6 4.61 4
132.7 8.19 8
132.8 12.66 12
132.9 17.77 17
133.0 22.54 22
133.1 25.24 25
133.2 24.72 24
133.3 21.31 21
133.4 16.06 16
133.5 9.93 9
133.6 4.18 4
134.5 0.57 0
134.6 2.17 2
134.7 4.72 4
134.8 7.54 7
134.9 9.83 9
135.0 10.87 10
135.1 10.52 10
135.2 9.58 9
135.3 8.76 8
135.4 7.54 7
135.5 5.09 5
135.6 2.09 2
141.7 1.89 1
141.8 3.64 3
141.9 5.48 5
142.0 6.05 6
142.1 5.19 5
142.2 4.18 4
142.3 4.21 4
142.4 5.04 5
142.5 5.67 5
142.6 5.91 5
142.7 6.71 6
142.8 9.12 9
142.9 13.24 13
143.0 17.71 17
143.1 20.51 20
143.2 20.1 20
143.3 16.36 16
143.4 10.6 10
143.5 5.06 5
143.6 1.51 1
144.6 2.26 2
144.7 4.8 4
144.8 10.41 10
144.9 17.2 17
145.0 21.9 21
145.1 22.91 22
145.2 21.13 21
145.3 17.43 17
145.4 11.8 11
145.5 5.4 5
145.6 0.89 0
146.3 0.81 0
146.4 2.19 2
146.5 4.19 4
146.6 6.73 6
146.7 10.07 10
146.8 14.2 14
146.9 18.62 18
147.0 22.95 22
147.1 26.87 26
147.2 29.35 29
147.3 28.54 28
147.4 23.13 23
147.5 14.18 14
147.6 5.27 5
147.7 0.21 0
148.5 1.68 1
148.6 3.15 3
148.7 5.95 5
148.8 9.79 9
148.9 13.55 13
149.0 16.63 16
149.1 19.46 19
149.2 21.53 21
149.3 20.35 20
149.4 14.47 14
149.5 6.5 6
149.6 0.82 0
154.5 2.86 2
154.6 4.26 4
154.7 6.77 6
154.8 10.78 10
154.9 15.37 15
155.0 18.21 18
155.1 17.51 17
155.2 13.71 13
155.3 8.86 8
155.4 4.81 4
155.5 2.03 2
156.3 1.83 1
156.4 3.23 3
156.5 6.0 5
156.6 10.33 10
156.7 15.64 15
156.8 21.2 21
156.9 26.17 26
157.0 29.97 29
157.1 33.95 33
157.2 39.65 39
157.3 43.55 43
157.4 38.44 38
157.5 23.28 23
157.6 6.99 6
157.7 0.03 0
158.4 2.15 2
158.5 4.45 4
158.6 8.17 8
158.7 13.77 13
158.8 21.07 21
158.9 28.44 28
159.0 33.98 33
159.1 37.46 37
159.2 39.27 39
159.3 37.87 37
159.4 30.68 30
159.5 18.42 18
159.6 6.34 6
159.7 0.06 0
160.4 0.95 0
160.5 3.09 3
160.6 7.22 7
160.7 14.49 14
160.8 23.92 23
160.9 33.3 33
161.0 40.55 40
161.1 44.66 44
161.2 45.47 45
161.3 42.98 42
161.4 36.55 36
161.5 25.67 25
161.6 12.58 12
161.7 2.35 2
162.6 1.63 1
162.7 3.06 3
162.8 5.32 5
162.9 7.46 7
163.0 8.22 8
163.1 7.72 7
163.2 7.35 7
163.3 7.39 7
163.4 6.46 6
163.5 3.95 3
163.6 1.26 1
166.6 1.33 1
166.7 2.43 2
166.8 4.64 4
166.9 7.49 7
167.0 9.06 9
167.1 7.97 7
167.2 5.23 5
167.3 3.02 3
167.8 2.7 2
167.9 3.9 3
168.0 4.88 4
168.1 5.39 5
168.2 5.27 5
168.3 4.58 4
168.4 3.77 3
168.5 3.54 3
168.6 4.16 4
168.7 5.44 5
168.8 7.75 7
168.9 11.9 11
169.0 17.34 17
169.1 21.84 21
169.2 23.73 23
169.3 22.92 22
169.4 19.31 19
169.5 12.8 12
169.6 5.38 5
169.7 0.56 0
170.4 2.98 2
170.5 4.41 4
170.6 6.05 6
170.7 7.62 7
170.8 10.11 10
170.9 14.91 14
171.0 21.47 21
171.1 27.16 27
171.2 29.43 29
171.3 27.07 27
171.4 20.19 20
171.5 10.86 10
171.6 2.97 2
172.5 1.35 1
172.6 2.51 2
172.7 4.19 4
172.8 7.09 7
172.9 10.98 10
173.0 14.83 14
173.1 17.49 17
173.2 17.84 17
173.3 15.03 15
173.4 9.69 9
173.5 4.24 4
173.6 0.95 0
174.3 1.36 1
174.4 3.96 3
174.5 8.61 8
174.6 16.77 16
174.7 30.19 30
174.8 48.25 48
174.9 66.73 66
175.0 80.25 80
175.1 85.78 85
175.2 82.27 82
175.3 68.65 68
175.4 46.0 45
175.5 21.24 21
175.6 3.88 3
176.8 3.94 3
176.9 5.72 5
177.0 7.38 7
177.1 8.37 8
177.2 8.29 8
177.3 6.65 6
177.4 3.74 3
180.4 1.86 1
180.5 3.54 3
180.6 5.52 5
180.7 6.84 6
180.8 7.71 7
180.9 8.92 8
181.0 10.45 10
181.1 11.77 11
181.2 12.81 12
181.3 13.32 13
181.4 12.06 12
181.5 8.38 8
181.6 3.88 3
182.5 7.31 7
182.6 7.81 7
182.7 12.37 12
182.8 22.25 22
182.9 34.32 34
183.0 43.0 42
183.1 44.46 44
183.2 39.22 39
183.3 30.59 30
183.4 21.3 21
183.5 12.38 12
183.6 5.07 5
183.7 0.54 0
184.3 2.28 2
184.4 3.23 3
184.5 4.22 4
184.6 6.63 6
184.7 11.69 11
184.8 19.26 19
184.9 26.72 26
185.0 30.64 30
185.1 30.21 30
185.2 27.88 27
185.3 25.41 25
185.4 21.21 21
185.5 13.65 13
185.6 5.11 5
185.7 0.39 0
186.5 1.96 1
186.6 3.61 3
186.7 5.34 5
186.8 7.39 7
186.9 10.47 10
187.0 13.89 13
187.1 16.05 16
187.2 16.09 16
187.3 13.96 13
187.4 9.8 9
187.5 4.7 4
187.6 0.85 0
188.4 1.08 1
188.5 2.79 2
188.6 5.17 5
188.7 7.2 7
188.8 8.41 8
188.9 9.58 9
189.0 11.82 11
189.1 14.77 14
189.2 16.27 16
189.3 14.22 14
189.4 9.05 9
189.5 3.57 3
190.5 0.58 0
190.6 2.07 2
190.7 4.05 4
190.8 5.35 5
190.9 5.11 5
191.0 3.77 3
194.5 1.99 1
194.6 4.18 4
194.7 6.75 6
194.8 9.92 9
194.9 13.96 13
195.0 18.18 18
195.1 21.05 21
195.2 21.48 21
195.3 19.32 19
195.4 14.9 14
195.5 8.9 8
195.6 3.34 3
196.5 0.43 0
196.6 1.95 1
196.7 4.75 4
196.8 8.62 8
196.9 13.8 13
197.0 20.06 20
197.1 25.62 25
197.2 27.63 27
197.3 24.24 24
197.4 16.49 16
197.5 7.9 7
197.6 1.88 1
198.6 3.92 3
198.7 4.82 4
198.8 7.2 7
198.9 11.61 11
199.0 16.78 16
199.1 20.15 20
199.2 19.88 19
199.3 16.04 16
199.4 10.32 10
199.5 4.88 4
199.6 1.22 1
200.4 1.29 1
200.5 3.12 3
200.6 5.8 5
200.7 9.5 9
200.8 13.95 13
200.9 18.57 18
201.0 22.07 22
201.1 23.52 23
201.2 22.87 22
201.3 19.95 19
201.4 14.37 14
201.5 7.27 7
201.6 1.57 1
202.9 1.93 1
203.0 3.82 3
203.1 6.28 6
203.2 7.17 7
203.3 5.48 5
203.4 2.59 2
208.4 0.6 0
208.5 2.15 2
208.6 4.92 4
208.7 7.8 7
208.8 10.66 10
208.9 14.46 14
209.0 19.02 19
209.1 22.29 22
209.2 22.31 22
209.3 18.78 18
209.4 12.73 12
209.5 6.09 6
209.6 1.2 1
210.6 1.67 1
210.7 3.57 3
210.8 7.41 7
210.9 12.11 12
211.0 15.25 15
211.1 15.76 15
211.2 14.67 14
211.3 12.74 12
211.4 9.53 9
211.5 5.21 5
211.6 1.5 1
212.3 2.14 2
212.4 4.18 4
212.5 8.26 8
212.6 14.94 14
212.7 24.86 24
212.8 38.06 38
212.9 52.68 52
213.0 64.55 64
213.1 69.66 69
213.2 66.95 66
213.3 57.41 57
213.4 42.15 42
213.5 23.75 23
213.6 7.79 7
213.7 0.52 0
214.5 1.39 1
214.6 2.48 2
214.7 3.76 3
214.8 5.34 5
214.9 7.72 7
215.0 10.77 10
215.1 12.92 12
215.2 12.55 12
215.3 9.93 9
215.4 6.76 6
215.5 4.12 4
215.6 2.04 2
222.7 2.21 2
222.8 3.48 3
222.9 5.2 5
223.0 7.05 7
223.1 8.63 8
223.2 9.48 9
223.3 8.91 8
223.4 6.6 6
223.5 3.45 3
224.6 1.2 1
224.7 2.55 2
224.8 4.82 4
224.9 7.08 7
225.0 8.02 8
225.1 7.52 7
225.2 6.53 6
225.3 5.46 5
225.4 3.89 3
226.3 1.87 1
226.4 4.27 4
226.5 9.93 9
226.6 19.78 19
226.7 33.41 33
226.8 49.27 49
226.9 65.63 65
227.0 80.83 80
227.1 93.09 92
227.2 100.0 99
227.3 97.02 96
227.4 79.14 79
227.5 48.29 48
227.6 16.87 16
227.7 0.1 0
228.3 1.08 1
228.4 2.81 2
228.5 6.28 6
228.6 11.26 11
228.7 17.16 17
228.8 23.45 23
228.9 29.83 29
229.0 35.97 35
229.1 41.41 41
229.2 45.08 45
229.3 44.11 44
229.4 35.47 35
229.5 20.54 20
229.6 6.16 6
229.7 0.0 0
234.6 1.37 1
234.7 2.87 2
234.8 4.46 4
234.9 5.53 5
235.0 6.1 6
235.1 6.47 6
235.2 6.36 6
235.3 5.17 5
235.4 3.02 3
236.7 1.43 1
236.8 3.76 3
236.9 6.71 6
237.0 8.39 8
237.1 8.45 8
237.2 8.06 8
237.3 7.55 7
237.4 5.9 5
237.5 3.04 3
240.3 1.76 1
240.4 2.84 2
240.5 4.09 4
240.6 6.75 6
240.7 11.92 11
240.8 18.45 18
240.9 23.34 23
241.0 24.79 24
241.1 24.08 24
241.2 23.48 23
241.3 22.84 22
241.4 19.68 19
241.5 12.96 12
241.6 5.27 5
241.7 0.34 0
242.7 1.62 1
242.8 2.54 2
242.9 5.28 5
243.0 8.93 8
243.1 11.63 11
243.2 12.09 12
243.3 10.35 10
243.4 7.18 7
243.5 3.58 3
251.0 3.38 3
251.1 4.62 4
251.2 5.82 5
251.3 6.55 6
251.4 6.06 6
251.5 4.08 4
251.6 1.61 1
252.5 1.21 1
252.6 2.8 2
252.7 5.51 5
252.8 8.48 8
252.9 10.32 10
253.0 10.55 10
253.1 10.02 10
253.2 9.53 9
253.3 8.5 8
253.4 6.07 6
253.5 2.8 2
254.4 1.65 1
254.5 2.71 2
254.6 5.14 5
254.7 10.11 10
254.8 17.82 17
254.9 26.74 26
255.0 34.53 34
255.1 39.14 39
255.2 39.35 39
255.3 34.9 34
255.4 26.5 26
255.5 15.95 15
255.6 6.57 6
255.7 1.16 1
266.5 0.36 0
266.6 1.66 1
266.7 3.91 3
266.8 6.55 6
266.9 8.19 8
267.0 8.52 8
267.1 8.18 8
267.2 7.58 7
267.3 6.36 6
267.4 4.26 4
268.7 0.96 0
268.8 2.43 2
268.9 3.86 3
269.0 4.38 4
269.1 4.04 4
269.2 3.7 3
269.3 3.65 3
269.4 3.21 3
276.7 1.03 1
276.8 3.13 3
276.9 6.73 6
277.0 10.21 10
277.1 12.1 12
277.2 12.45 12
277.3 11.91 11
277.4 10.28 10
277.5 7.16 7
277.6 3.45 3
280.7 1.85 1
280.8 3.18 3
280.9 4.89 4
281.0 6.49 6
281.1 7.36 7
281.2 7.49 7
281.3 6.98 6
281.4 5.56 5
281.5 3.26 3
290.6 1.76 1
290.7 3.19 3
290.8 4.72 4
290.9 6.22 6
291.0 7.71 7
291.1 8.65 8
291.2 8.12 8
291.3 6.09 6
291.4 3.8 3
336.3 0.36 0
336.4 1.75 1
336.5 5.85 5
336.6 12.2 12
336.7 19.44 19
336.8 27.63 27
336.9 39.71 39
337.0 58.13 58
337.1 79.36 79
337.2 94.3 94
337.3 95.42 95
337.4 81.77 81
337.5 57.57 57
337.6 30.04 30
337.7 8.06 8
337.8 0.0 0
354.5 1.01 1
354.6 2.26 2
354.7 6.53 6
354.8 14.46 14
354.9 25.89 25
355.0 40.13 40
355.1 55.41 55
355.2 67.59 67
355.3 70.48 70
355.4 59.91 59
355.5 38.75 38
355.6 16.55 16
355.7 2.56 2
//
