MassBank Record: MSBNK-RIKEN_NPDepo-NGA03444
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03444
RECORD_TITLE: 3-Hydroxyspirost-9(11)-en-12-one, 3-Ac; 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
COMMENT: SubCategory_DNP: The sterols, Cholestanes
CH$NAME: 3-Hydroxyspirost-9(11)-en-12-one, 3-Ac
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C29H42O5
CH$EXACT_MASS: 470.6551
CH$SMILES: CC(=O)OC1CC[C@]2(C)C3=CC(=O)[C@@]4(C)C(CC5O[C@]6(CCC(C)CO6)[C@@H](C)C54)C3CC[C@H]2C1
CH$IUPAC: InChI=1S/C29H42O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h14,16-17,19-21,23-24,26H,6-13,15H2,1-5H3/t16?,17-,19-,20?,21?,23?,24?,26?,27-,28+,29+/m0/s1
CH$LINK: INCHIKEY
CZWQTXLSOGRWOU-SOAXHMGVSA-N
AC$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$SPLASH: splash10-0zfr-1952100000-2e4346babafae2acd776
PK$NUM_PEAK: 825
PK$PEAK: m/z int. rel.int.
56.5 1.38 1
56.6 3.24 3
56.7 5.82 5
56.8 7.68 7
56.9 7.65 7
57.0 5.96 5
57.1 3.77 3
68.4 2.96 2
68.5 3.76 3
68.6 5.59 5
68.7 9.07 9
68.8 14.21 14
68.9 20.19 20
69.0 26.09 26
69.1 30.93 30
69.2 32.53 32
69.3 28.25 28
69.4 18.46 18
69.5 7.8 7
69.6 1.26 1
80.8 2.2 2
80.9 3.71 3
81.0 5.49 5
81.1 7.09 7
81.2 7.62 7
81.3 6.34 6
81.4 3.69 3
84.6 1.27 1
84.7 3.19 3
84.8 5.5 5
84.9 6.86 6
85.0 7.53 7
85.1 8.51 8
85.2 9.08 9
85.3 7.44 7
85.4 3.92 3
92.6 1.86 1
92.7 3.4 3
92.8 5.59 5
92.9 6.83 6
93.0 6.09 6
93.1 4.05 4
94.5 1.4 1
94.6 3.5 3
94.7 6.78 6
94.8 11.16 11
94.9 16.27 16
95.0 20.82 20
95.1 22.7 22
95.2 20.19 20
95.3 13.76 13
95.4 6.32 6
95.5 1.23 1
96.6 0.98 0
96.7 3.86 3
96.8 8.47 8
96.9 12.32 12
97.0 13.23 13
97.1 11.14 11
97.2 7.74 7
97.3 4.69 4
97.4 2.65 2
98.9 2.59 2
99.0 3.92 3
99.1 5.1 5
99.2 5.62 5
99.3 5.14 5
99.4 3.71 3
104.7 1.78 1
104.8 4.36 4
104.9 7.18 7
105.0 8.45 8
105.1 7.62 7
105.2 5.71 5
105.3 3.78 3
106.6 1.78 1
106.7 4.18 4
106.8 10.91 10
106.9 22.39 22
107.0 33.88 33
107.1 38.58 38
107.2 34.61 34
107.3 25.9 25
107.4 16.53 16
107.5 8.14 8
107.6 2.01 2
108.4 1.84 1
108.5 3.86 3
108.6 7.53 7
108.7 12.24 12
108.8 18.01 17
108.9 25.23 25
109.0 32.84 32
109.1 38.36 38
109.2 39.45 39
109.3 34.69 34
109.4 24.31 24
109.5 11.7 11
109.6 2.52 2
114.5 2.37 2
114.6 3.93 3
114.7 5.3 5
114.8 5.87 5
114.9 5.57 5
115.0 4.74 4
115.1 3.88 3
115.2 3.23 3
115.3 2.76 2
115.4 2.27 2
115.5 1.64 1
115.6 1.06 1
115.7 0.75 0
115.8 0.74 0
115.9 0.81 0
116.0 0.85 0
116.1 0.84 0
116.2 0.84 0
116.3 0.86 0
116.4 0.94 0
116.5 1.08 1
116.6 1.16 1
116.7 1.08 1
116.8 1.14 1
116.9 1.96 1
117.0 3.83 3
117.1 5.89 5
117.2 6.64 6
117.3 5.42 5
117.4 3.16 3
120.4 0.08 0
120.5 2.3 2
120.6 9.78 9
120.7 20.34 20
120.8 30.75 30
120.9 37.79 37
121.0 39.34 39
121.1 35.34 35
121.2 27.68 27
121.3 18.56 18
121.4 9.76 9
121.5 3.15 3
122.5 0.17 0
122.6 1.19 1
122.7 5.96 5
122.8 13.24 13
122.9 18.35 18
123.0 17.79 17
123.1 12.96 12
123.2 7.96 7
123.3 4.89 4
123.4 3.15 3
124.6 3.12 3
124.7 4.32 4
124.8 9.66 9
124.9 19.18 19
125.0 30.17 30
125.1 38.74 38
125.2 41.4 41
125.3 36.31 36
125.4 24.87 24
125.5 12.02 12
125.6 3.03 3
128.6 1.18 1
128.7 2.68 2
128.8 4.34 4
128.9 4.88 4
129.0 4.01 4
129.1 2.84 2
129.2 2.36 2
129.3 2.32 2
129.4 2.02 2
129.5 1.44 1
129.6 1.0 0
129.7 0.85 0
129.8 0.88 0
129.9 0.91 0
130.0 0.9 0
130.1 0.81 0
130.2 0.69 0
130.3 0.82 0
130.4 1.49 1
130.5 2.48 2
130.6 2.96 2
130.7 2.43 2
130.8 1.48 1
130.9 1.03 1
131.0 1.31 1
131.1 1.89 1
131.2 2.32 2
131.3 2.32 2
131.4 1.83 1
131.5 1.19 1
131.6 0.79 0
131.7 0.72 0
131.8 0.77 0
131.9 0.84 0
132.0 0.92 0
132.1 0.96 0
132.2 0.93 0
132.3 0.87 0
132.4 0.9 0
132.5 1.02 1
132.6 1.1 1
132.7 1.11 1
132.8 1.22 1
132.9 1.9 1
133.0 4.05 4
133.1 7.96 7
133.2 11.7 11
133.3 12.07 12
133.4 8.33 8
133.5 3.4 3
134.5 1.6 1
134.6 2.48 2
134.7 5.16 5
134.8 9.01 9
134.9 12.22 12
135.0 13.31 13
135.1 12.67 12
135.2 11.51 11
135.3 9.79 9
135.4 6.84 6
135.5 3.31 3
136.7 1.88 1
136.8 3.07 3
136.9 4.8 4
137.0 6.12 6
137.1 5.93 5
137.2 4.33 4
138.6 1.13 1
138.7 2.57 2
138.8 4.9 4
138.9 6.91 6
139.0 7.26 7
139.1 5.86 5
139.2 3.97 3
144.5 1.83 1
144.6 3.48 3
144.7 7.96 7
144.8 14.92 14
144.9 20.8 20
145.0 22.8 22
145.1 21.94 21
145.2 20.51 20
145.3 17.75 17
145.4 11.91 11
145.5 4.85 4
146.4 0.83 0
146.5 2.39 2
146.6 5.56 5
146.7 10.62 10
146.8 16.72 16
146.9 21.76 21
147.0 24.71 24
147.1 26.87 26
147.2 28.97 28
147.3 28.47 28
147.4 22.72 22
147.5 13.35 13
147.6 5.03 5
147.7 1.56 1
148.5 1.94 1
148.6 3.49 3
148.7 4.79 4
148.8 5.5 5
148.9 6.01 6
149.0 6.75 6
149.1 7.56 7
149.2 7.78 7
149.3 6.96 6
149.4 5.16 5
149.5 3.04 3
150.5 1.44 1
150.6 3.75 3
150.7 7.01 7
150.8 9.66 9
150.9 10.33 10
151.0 8.92 8
151.1 6.48 6
151.2 4.19 4
156.6 1.33 1
156.7 2.54 2
156.8 4.8 4
156.9 7.4 7
157.0 8.75 8
157.1 8.11 8
157.2 6.54 6
157.3 5.47 5
157.4 4.87 4
157.5 3.9 3
158.4 0.42 0
158.5 2.12 2
158.6 6.53 6
158.7 12.48 12
158.8 18.25 18
158.9 22.68 22
159.0 26.31 26
159.1 31.02 30
159.2 35.75 35
159.3 35.12 35
159.4 25.56 25
159.5 11.53 11
159.6 1.45 1
160.6 2.73 2
160.7 5.07 5
160.8 11.12 11
160.9 18.64 18
161.0 22.82 22
161.1 21.74 21
161.2 18.54 18
161.3 16.16 16
161.4 13.34 13
161.5 8.3 8
161.6 2.88 2
164.4 0.17 0
164.5 0.9 0
164.6 5.0 4
164.7 13.28 13
164.8 23.22 23
164.9 30.77 30
165.0 33.27 33
165.1 32.18 32
165.2 30.92 30
165.3 29.52 29
165.4 24.49 24
165.5 14.87 14
165.6 5.09 5
168.5 1.5 1
168.6 2.84 2
168.7 4.64 4
168.8 7.93 7
168.9 12.13 12
169.0 15.05 15
169.1 14.95 14
169.2 12.46 12
169.3 9.36 9
169.4 6.4 6
169.5 3.63 3
170.4 1.08 1
170.5 2.93 2
170.6 5.85 5
170.7 8.66 8
170.8 10.88 10
170.9 12.73 12
171.0 14.68 14
171.1 17.2 17
171.2 19.59 19
171.3 19.21 19
171.4 14.09 14
171.5 6.5 6
171.6 1.12 1
172.5 2.42 2
172.6 4.5 4
172.7 11.55 11
172.8 24.48 24
172.9 37.27 37
173.0 40.95 40
173.1 33.87 33
173.2 23.84 23
173.3 17.84 17
173.4 14.52 14
173.5 9.65 9
173.6 3.71 3
174.6 0.78 0
174.7 1.79 1
174.8 4.91 4
174.9 9.69 9
175.0 14.24 14
175.1 15.86 15
175.2 13.34 13
175.3 8.23 8
175.4 3.46 3
177.0 3.82 3
177.1 5.68 5
177.2 7.61 7
177.3 7.54 7
177.4 5.36 5
177.5 2.75 2
180.4 1.94 1
180.5 3.27 3
180.6 5.07 5
180.7 9.26 9
180.8 16.75 16
180.9 24.42 24
181.0 28.16 28
181.1 27.69 27
181.2 24.86 24
181.3 19.59 19
181.4 11.57 11
181.5 3.76 3
182.5 2.0 1
182.6 3.57 3
182.7 6.26 6
182.8 9.57 9
182.9 13.11 13
183.0 16.04 16
183.1 17.03 17
183.2 16.12 16
183.3 14.9 14
183.4 13.75 13
183.5 10.9 10
183.6 5.93 5
183.7 1.42 1
184.3 2.61 2
184.4 4.12 4
184.5 7.08 7
184.6 11.64 11
184.7 16.49 16
184.8 20.6 20
184.9 24.74 24
185.0 29.82 29
185.1 34.28 34
185.2 34.39 34
185.3 27.82 27
185.4 16.67 16
185.5 6.41 6
185.6 0.88 0
186.5 2.16 2
186.6 3.42 3
186.7 4.11 4
186.8 5.1 5
186.9 7.24 7
187.0 10.12 10
187.1 12.21 12
187.2 12.9 12
187.3 12.89 12
187.4 12.39 12
187.5 10.44 10
187.6 6.79 6
187.7 2.92 2
188.5 0.37 0
188.6 1.2 1
188.7 4.95 4
188.8 12.2 12
188.9 20.69 20
189.0 25.12 25
189.1 22.16 22
189.2 14.71 14
189.3 8.45 8
189.4 5.36 5
189.5 3.46 3
190.6 1.91 1
190.7 4.46 4
190.8 9.54 9
190.9 15.97 15
191.0 20.56 20
191.1 20.89 20
191.2 17.93 17
191.3 14.58 14
191.4 11.93 11
191.5 8.74 8
191.6 4.68 4
192.7 1.9 1
192.8 3.89 3
192.9 8.28 8
193.0 13.76 13
193.1 17.57 17
193.2 17.7 17
193.3 14.08 14
193.4 8.4 8
193.5 3.23 3
194.6 1.67 1
194.7 3.62 3
194.8 6.59 6
194.9 10.04 10
195.0 13.05 13
195.1 14.79 14
195.2 14.88 14
195.3 13.1 13
195.4 9.59 9
195.5 5.05 5
195.6 1.61 1
196.5 2.17 2
196.6 4.78 4
196.7 7.88 7
196.8 9.71 9
196.9 11.54 11
197.0 16.21 16
197.1 22.8 22
197.2 25.85 25
197.3 21.56 21
197.4 12.53 12
197.5 4.45 4
198.5 0.43 0
198.6 2.44 2
198.7 8.15 8
198.8 15.44 15
198.9 20.59 20
199.0 22.92 22
199.1 24.93 24
199.2 26.55 26
199.3 23.81 23
199.4 15.32 15
199.5 5.7 5
199.6 0.5 0
200.6 1.93 1
200.7 3.46 3
200.8 8.47 8
200.9 16.18 16
201.0 23.2 23
201.1 26.38 26
201.2 25.84 25
201.3 23.61 23
201.4 19.92 19
201.5 13.66 13
201.6 6.21 6
201.7 0.97 0
202.6 1.51 1
202.7 2.51 2
202.8 6.39 6
202.9 11.29 11
203.0 14.13 14
203.1 14.18 14
203.2 13.57 13
203.3 13.79 13
203.4 13.32 13
203.5 10.16 10
203.6 5.19 5
203.7 1.41 1
208.7 1.71 1
208.8 4.85 4
208.9 11.38 11
209.0 17.41 17
209.1 19.18 19
209.2 16.44 16
209.3 11.64 11
209.4 7.26 7
209.5 4.41 4
210.6 1.97 1
210.7 4.47 4
210.8 9.91 9
210.9 17.28 17
211.0 23.88 23
211.1 26.64 26
211.2 23.92 23
211.3 16.71 16
211.4 8.35 8
211.5 2.36 2
212.7 1.58 1
212.8 4.29 4
212.9 7.38 7
213.0 8.53 8
213.1 8.29 8
213.2 9.7 9
213.3 13.02 13
213.4 14.3 14
213.5 10.75 10
213.6 4.77 4
214.6 2.22 2
214.7 3.67 3
214.8 5.64 5
214.9 10.38 10
215.0 17.49 17
215.1 22.99 22
215.2 22.4 22
215.3 15.77 15
215.4 7.6 7
215.5 2.11 2
222.2 0.79 0
222.3 2.22 2
222.4 4.57 4
222.5 6.25 6
222.6 5.89 5
223.0 3.84 3
223.1 5.58 5
223.2 8.81 8
223.3 11.72 11
223.4 11.0 10
223.5 6.43 6
223.6 1.68 1
224.5 3.45 3
224.6 4.78 4
224.7 6.71 6
224.8 9.17 9
224.9 11.42 11
225.0 13.17 13
225.1 15.18 15
225.2 17.59 17
225.3 18.48 18
225.4 15.77 15
225.5 9.97 9
225.6 4.03 4
228.5 0.31 0
228.6 1.22 1
228.7 6.76 6
228.8 18.58 18
228.9 32.75 32
229.0 42.94 42
229.1 44.85 44
229.2 38.95 38
229.3 28.75 28
229.4 17.74 17
229.5 8.22 8
229.6 2.01 2
236.7 1.44 1
236.8 4.05 4
236.9 7.15 7
237.0 8.89 8
237.1 8.5 8
237.2 6.75 6
237.3 4.62 4
237.4 2.6 2
238.7 3.04 3
238.8 4.9 4
238.9 7.27 7
239.0 9.16 9
239.1 10.4 10
239.2 12.11 12
239.3 14.81 14
239.4 16.52 16
239.5 14.35 14
239.6 8.51 8
239.7 2.66 2
240.7 1.8 1
240.8 4.4 4
240.9 7.34 7
241.0 8.7 8
241.1 7.85 7
248.6 2.52 2
248.7 4.28 4
248.8 6.25 6
248.9 8.43 8
249.0 10.62 10
249.1 11.77 11
249.2 10.65 10
249.3 7.47 7
249.4 4.13 4
250.9 4.28 4
251.0 6.14 6
251.1 8.09 8
251.2 8.34 8
251.3 6.51 6
251.4 3.8 3
252.7 1.23 1
252.8 2.73 2
252.9 5.21 5
253.0 7.59 7
253.1 8.58 8
253.2 7.86 7
253.3 6.06 6
253.4 4.1 4
254.1 1.76 1
254.2 3.58 3
254.3 5.35 5
254.4 5.44 5
266.3 0.79 0
266.4 2.48 2
266.5 5.12 5
266.6 7.93 7
266.7 10.74 10
266.8 14.48 14
266.9 20.94 20
267.0 30.28 30
267.1 39.5 39
267.2 45.01 44
267.3 45.64 45
267.4 41.23 41
267.5 31.2 31
267.6 17.32 17
267.7 5.43 5
267.8 0.13 0
268.5 0.86 0
268.6 2.33 2
268.7 4.8 4
268.8 7.9 7
268.9 11.04 11
269.0 13.27 13
269.1 13.83 13
269.2 12.72 12
269.3 10.39 10
269.4 7.1 7
269.5 3.51 3
270.8 1.01 1
270.9 2.43 2
271.0 4.74 4
271.1 6.38 6
271.2 6.05 6
271.3 4.18 4
274.7 2.0 1
274.8 3.53 3
274.9 5.39 5
275.0 6.86 6
275.1 7.14 7
275.2 6.22 6
275.3 4.76 4
275.4 3.27 3
278.6 5.08 5
278.7 7.23 7
278.8 13.91 13
278.9 25.01 24
279.0 37.52 37
279.1 46.82 46
279.2 50.27 50
279.3 48.96 48
279.4 44.19 44
279.5 34.66 34
279.6 20.33 20
279.7 6.46 6
279.8 0.11 0
280.9 1.67 1
281.0 3.43 3
281.1 5.5 5
281.2 6.67 6
281.3 6.12 6
281.4 4.22 4
296.6 0.37 0
296.7 1.53 1
296.8 6.29 6
296.9 15.34 15
297.0 27.61 27
297.1 38.89 38
297.2 43.64 43
297.3 39.37 39
297.4 28.7 28
297.5 16.69 16
297.6 7.14 7
297.7 2.02 2
298.6 1.46 1
298.7 4.73 4
298.8 8.09 8
298.9 8.83 8
299.0 6.67 6
299.1 3.91 3
326.7 0.09 0
326.8 2.56 2
326.9 8.71 8
327.0 15.07 15
327.1 17.05 17
327.2 13.84 13
327.3 9.09 9
327.4 6.12 6
327.5 4.79 4
327.6 3.34 3
336.7 2.68 2
336.8 4.91 4
336.9 8.28 8
337.0 11.66 11
337.1 14.65 14
337.2 17.5 17
337.3 19.14 19
337.4 17.31 17
337.5 11.7 11
337.6 5.12 5
337.7 1.06 1
344.8 1.6 1
344.9 3.09 3
345.0 4.92 4
345.1 6.1 6
345.2 5.75 5
345.3 4.04 4
356.3 1.36 1
356.4 2.74 2
356.5 4.74 4
356.6 6.85 6
356.7 8.82 8
356.8 11.59 11
356.9 17.74 17
357.0 29.7 29
357.1 45.93 45
357.2 60.86 60
357.3 69.61 69
357.4 69.82 69
357.5 59.53 59
357.6 39.21 39
357.7 16.28 16
357.8 1.15 1
374.6 1.78 1
374.7 3.46 3
374.8 6.78 6
374.9 12.37 12
375.0 17.41 17
375.1 19.33 19
375.2 17.82 17
375.3 14.29 14
375.4 9.83 9
375.5 5.24 5
375.6 1.78 1
392.7 2.54 2
392.8 2.67 2
392.9 8.49 8
393.0 22.15 22
393.1 37.5 37
393.2 45.9 45
393.3 44.74 44
393.4 37.91 37
393.5 28.52 28
393.6 17.0 16
393.7 5.88 5
393.8 0.34 0
434.6 1.55 1
434.7 3.48 3
434.8 8.85 8
434.9 16.65 16
435.0 23.92 23
435.1 29.87 29
435.2 35.74 35
435.3 40.33 40
435.4 39.04 39
435.5 29.46 29
435.6 15.69 15
435.7 4.32 4
452.3 1.11 1
452.4 3.27 3
452.5 8.21 8
452.6 13.26 13
452.7 15.81 15
452.8 17.74 17
452.9 25.65 25
453.0 42.53 42
453.1 64.04 63
453.2 83.82 83
453.3 97.61 97
453.4 99.97 99
453.5 84.04 83
453.6 51.55 51
453.7 17.55 17
453.8 0.59 0
471.0 3.17 3
471.1 4.44 4
471.2 5.52 5
471.3 6.17 6
471.4 6.48 6
471.5 6.2 6
471.6 4.84 4
471.7 2.72 2
//
