MassBank Record: MSBNK-RIKEN_NPDepo-NGA02864
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02864
RECORD_TITLE: 3-Hydroxyspirostan-12-one (3beta,5alpha,25R)-form, 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$NAME: 3-Hydroxyspirostan-12-one (3beta,5alpha,25R)-form, Ac
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C29H44O5
CH$EXACT_MASS: 472.671
CH$SMILES: CC(=O)OC1CC[C@]2(C)C3CC(=O)[C@@]4(C)C(CC5OC6(CC[C@@H](C)CO6)[C@@H](C)C54)C3CC[C@H]2C1
CH$IUPAC: InChI=1S/C29H44O5/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/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17+,19+,20?,21?,22?,23?,24?,26?,27+,28-,29?/m1/s1
CH$LINK: INCHIKEY
CVKZWRTYHCDWTE-FPZSAOHGSA-N
AC$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$SPLASH: splash10-001u-2941200000-d001ffdd23867353c3f3
PK$NUM_PEAK: 716
PK$PEAK: m/z int. rel.int.
56.7 2.66 2
56.8 3.81 3
56.9 4.99 4
57.0 5.72 5
57.1 5.57 5
57.2 4.63 4
57.3 3.33 3
68.3 2.36 2
68.4 3.62 3
68.5 6.11 6
68.6 11.43 11
68.7 21.22 21
68.8 35.02 34
68.9 49.42 49
69.0 60.2 60
69.1 65.14 65
69.2 63.5 63
69.3 54.12 54
69.4 37.13 37
69.5 17.45 17
69.6 3.08 3
72.5 1.7 1
72.6 3.39 3
72.7 5.71 5
72.8 7.73 7
72.9 8.5 8
73.0 8.34 8
73.1 8.25 8
73.2 8.07 8
73.3 6.64 6
73.4 3.86 3
80.4 1.46 1
80.5 2.65 2
80.6 4.45 4
80.7 6.87 6
80.8 9.67 9
80.9 12.45 12
81.0 14.52 14
81.1 14.7 14
81.2 12.21 12
81.3 7.85 7
81.4 3.66 3
84.7 3.28 3
84.8 4.33 4
84.9 5.44 5
85.0 6.21 6
85.1 5.97 5
85.2 4.49 4
85.3 2.4 2
92.6 2.55 2
92.7 3.85 3
92.8 5.41 5
92.9 6.76 6
93.0 7.04 7
93.1 5.68 5
93.2 3.24 3
94.5 1.04 1
94.6 3.55 3
94.7 7.38 7
94.8 11.21 11
94.9 13.74 13
95.0 14.59 14
95.1 13.8 13
95.2 11.24 11
95.3 7.18 7
95.4 3.01 3
96.3 0.64 0
96.4 1.82 1
96.5 3.91 3
96.6 6.98 6
96.7 10.92 10
96.8 14.8 14
96.9 17.18 17
97.0 17.56 17
97.1 16.62 16
97.2 14.74 14
97.3 11.45 11
97.4 6.89 6
97.5 2.65 2
104.6 1.77 1
104.7 3.84 3
104.8 6.55 6
104.9 8.64 8
105.0 8.75 8
105.1 6.71 6
105.2 3.79 3
106.4 1.61 1
106.5 3.69 3
106.6 6.36 6
106.7 8.55 8
106.8 10.65 10
106.9 14.41 14
107.0 20.21 20
107.1 25.33 25
107.2 25.81 25
107.3 20.17 20
107.4 11.1 11
107.5 3.29 3
108.6 1.19 1
108.7 3.04 3
108.8 6.96 6
108.9 12.79 12
109.0 18.32 18
109.1 20.09 20
109.2 16.5 16
109.3 9.68 9
109.4 3.49 3
114.6 1.53 1
114.7 2.79 2
114.8 4.3 4
114.9 5.55 5
115.0 6.06 6
115.1 5.91 5
115.2 5.58 5
115.3 5.02 5
115.4 3.76 3
115.5 1.92 1
118.5 2.23 2
118.6 4.09 4
118.7 7.55 7
118.8 11.89 11
118.9 15.33 15
119.0 15.99 15
119.1 13.26 13
119.2 8.44 8
119.3 3.87 3
120.4 1.71 1
120.5 3.34 3
120.6 4.87 4
120.7 6.08 6
120.8 7.43 7
120.9 9.22 9
121.0 10.92 10
121.1 11.76 11
121.2 11.56 11
121.3 10.26 10
121.4 7.63 7
121.5 4.1 4
121.6 1.08 1
122.6 2.88 2
122.7 4.4 4
122.8 7.1 7
122.9 11.02 11
123.0 14.74 14
123.1 16.22 16
123.2 14.63 14
123.3 10.91 10
123.4 6.58 6
123.5 2.94 2
124.4 0.68 0
124.5 2.04 2
124.6 4.61 4
124.7 7.8 7
124.8 10.4 10
124.9 11.24 11
125.0 10.21 10
125.1 8.22 8
125.2 6.2 6
125.3 4.29 4
125.4 2.39 2
130.6 2.77 2
130.7 4.22 4
130.8 5.63 5
130.9 6.61 6
131.0 7.11 7
131.1 7.05 7
131.2 6.12 6
131.3 4.31 4
132.4 1.56 1
132.5 4.25 4
132.6 10.92 10
132.7 20.78 20
132.8 30.79 30
132.9 38.05 38
133.0 42.07 42
133.1 43.55 43
133.2 41.8 41
133.3 35.12 35
133.4 23.75 23
133.5 11.42 11
133.6 2.55 2
134.5 2.47 2
134.6 4.18 4
134.7 7.25 7
134.8 11.72 11
134.9 16.67 16
135.0 20.65 20
135.1 22.44 22
135.2 21.23 21
135.3 16.76 16
135.4 10.05 10
135.5 3.71 3
136.9 3.08 3
137.0 4.39 4
137.1 5.55 5
137.2 6.09 6
137.3 5.67 5
137.4 4.34 4
137.5 2.61 2
142.6 1.15 1
142.7 2.67 2
142.8 4.34 4
142.9 5.38 5
143.0 5.5 5
143.1 5.01 5
143.2 4.16 4
143.3 2.99 2
144.4 2.3 2
144.5 3.73 3
144.6 5.76 5
144.7 8.15 8
144.8 11.19 11
144.9 15.43 15
145.0 19.72 19
145.1 20.83 20
145.2 16.87 16
145.3 9.9 9
145.4 3.83 3
146.3 0.95 0
146.4 2.93 2
146.5 5.87 5
146.6 9.78 9
146.7 15.39 15
146.8 22.93 22
146.9 30.38 30
147.0 34.98 34
147.1 36.3 36
147.2 35.78 35
147.3 33.06 33
147.4 26.11 26
147.5 15.34 15
147.6 5.41 5
147.7 0.13 0
148.3 1.26 1
148.4 2.51 2
148.5 3.77 3
148.6 4.33 4
148.7 4.35 4
148.8 4.94 4
148.9 6.83 6
149.0 8.96 8
149.1 9.67 9
149.2 8.64 8
149.3 6.78 6
149.4 4.73 4
149.5 2.63 2
150.8 1.74 1
150.9 3.4 3
151.0 5.02 5
151.1 5.77 5
151.2 5.25 5
151.3 3.82 3
151.4 2.19 2
156.5 1.67 1
156.6 3.82 3
156.7 7.65 7
156.8 11.57 11
156.9 13.26 13
157.0 12.21 12
157.1 10.27 10
157.2 9.01 9
157.3 7.83 7
157.4 5.58 5
157.5 2.71 2
158.3 0.57 0
158.4 1.86 1
158.5 4.26 4
158.6 7.15 7
158.7 10.12 10
158.8 13.81 13
158.9 19.07 19
159.0 24.94 24
159.1 28.67 28
159.2 28.35 28
159.3 24.17 24
159.4 17.3 17
159.5 9.43 9
159.6 2.93 2
160.4 1.82 1
160.5 3.9 3
160.6 6.81 6
160.7 10.21 10
160.8 14.58 14
160.9 20.98 20
161.0 28.88 28
161.1 35.08 35
161.2 36.0 35
161.3 30.81 30
161.4 21.71 21
161.5 11.95 11
161.6 4.26 4
162.7 4.38 4
162.8 4.93 4
162.9 6.17 6
163.0 8.1 8
163.1 9.23 9
163.2 8.27 8
163.3 5.63 5
163.4 2.94 2
170.3 1.61 1
170.4 2.99 2
170.5 5.24 5
170.6 8.21 8
170.7 11.42 11
170.8 14.38 14
170.9 16.85 16
171.0 19.25 19
171.1 22.36 22
171.2 25.5 25
171.3 25.72 25
171.4 20.47 20
171.5 11.3 11
171.6 3.05 3
172.3 1.1 1
172.4 2.57 2
172.5 4.37 4
172.6 6.85 6
172.7 11.42 11
172.8 18.92 18
172.9 27.7 27
173.0 34.85 34
173.1 39.28 39
173.2 41.32 41
173.3 39.48 39
173.4 31.04 31
173.5 17.38 17
173.6 4.95 4
173.7 0.07 0
174.4 0.51 0
174.5 1.98 1
174.6 4.31 4
174.7 6.79 6
174.8 9.14 9
174.9 11.63 11
175.0 13.95 13
175.1 15.05 15
175.2 14.15 14
175.3 11.34 11
175.4 7.34 7
175.5 3.32 3
176.4 1.72 1
176.5 3.28 3
176.6 5.48 5
176.7 7.45 7
176.8 8.93 8
176.9 10.69 10
177.0 12.86 12
177.1 14.2 14
177.2 13.97 13
177.3 12.69 12
177.4 10.51 10
177.5 6.96 6
177.6 2.85 2
182.7 2.15 2
182.8 3.37 3
182.9 5.26 5
183.0 7.33 7
183.1 8.84 8
183.2 9.19 9
183.3 8.0 7
183.4 5.43 5
183.5 2.44 2
184.2 0.95 0
184.3 2.4 2
184.4 4.5 4
184.5 6.8 6
184.6 9.07 9
184.7 12.14 12
184.8 17.19 17
184.9 23.51 23
185.0 28.23 28
185.1 29.41 29
185.2 27.77 27
185.3 24.21 24
185.4 18.07 18
185.5 9.77 9
185.6 2.53 2
186.3 1.55 1
186.4 3.06 3
186.5 5.98 5
186.6 11.09 11
186.7 18.14 18
186.8 25.88 25
186.9 34.04 34
187.0 43.55 43
187.1 53.33 53
187.2 58.72 58
187.3 54.79 54
187.4 41.06 41
187.5 22.56 22
187.6 6.82 6
187.7 0.01 0
188.6 1.56 1
188.7 2.68 2
188.8 4.4 4
188.9 6.83 6
189.0 9.33 9
189.1 10.5 10
189.2 9.41 9
189.3 6.63 6
189.4 3.59 3
190.6 2.12 2
190.7 3.61 3
190.8 6.02 6
190.9 8.95 8
191.0 10.81 10
191.1 10.09 10
191.2 7.26 7
191.3 4.33 4
196.5 1.9 1
196.6 3.93 3
196.7 6.4 6
196.8 8.0 7
196.9 8.0 7
197.0 7.02 7
197.1 6.27 6
197.2 6.26 6
197.3 6.24 6
197.4 5.14 5
197.5 2.92 2
198.6 1.35 1
198.7 3.7 3
198.8 7.17 7
198.9 10.46 10
199.0 12.46 12
199.1 13.31 13
199.2 13.52 13
199.3 12.48 12
199.4 9.37 9
199.5 5.0 4
199.6 1.5 1
200.5 1.22 1
200.6 3.64 3
200.7 6.98 6
200.8 10.18 10
200.9 12.84 12
201.0 15.31 15
201.1 17.09 17
201.2 16.38 16
201.3 12.28 12
201.4 6.59 6
201.5 2.05 2
202.8 2.52 2
202.9 3.94 3
203.0 5.5 5
203.1 6.53 6
203.2 6.42 6
203.3 5.03 5
203.4 3.02 3
208.8 1.71 1
208.9 2.97 2
209.0 4.48 4
209.1 5.24 5
209.2 4.44 4
209.3 2.53 2
210.4 0.95 0
210.5 1.97 1
210.6 4.23 4
210.7 7.73 7
210.8 10.95 10
210.9 12.08 12
211.0 10.95 10
211.1 8.75 8
211.2 6.26 6
211.3 3.61 3
212.5 2.4 2
212.6 3.37 3
212.7 4.52 4
212.8 6.61 6
212.9 10.39 10
213.0 15.51 15
213.1 19.97 19
213.2 21.02 20
213.3 17.23 17
213.4 10.32 10
213.5 3.91 3
214.4 0.89 0
214.5 2.01 2
214.6 4.58 4
214.7 8.55 8
214.8 13.14 13
214.9 17.51 17
215.0 20.57 20
215.1 21.47 21
215.2 19.83 19
215.3 16.24 16
215.4 11.78 11
215.5 7.25 7
215.6 3.42 3
224.6 2.68 2
224.7 4.35 4
224.8 7.11 7
224.9 10.4 10
225.0 12.81 12
225.1 13.19 13
225.2 11.66 11
225.3 9.15 9
225.4 6.32 6
225.5 3.5 3
226.8 3.25 3
226.9 4.46 4
227.0 5.94 5
227.1 6.62 6
227.2 5.78 5
227.3 3.86 3
227.4 1.93 1
238.7 1.85 1
238.8 3.09 3
238.9 4.52 4
239.0 5.7 5
239.1 6.02 6
239.2 5.18 5
239.3 3.56 3
240.6 1.18 1
240.7 2.62 2
240.8 5.74 5
240.9 10.8 10
241.0 16.53 16
241.1 20.74 20
241.2 21.87 21
241.3 19.51 19
241.4 14.06 14
241.5 7.2 7
241.6 1.93 1
242.8 2.3 2
242.9 3.92 3
243.0 6.76 6
243.1 9.51 9
243.2 9.93 9
243.3 7.45 7
243.4 3.93 3
250.9 3.12 3
251.0 4.22 4
251.1 5.99 5
251.2 7.64 7
251.3 7.55 7
251.4 5.31 5
251.5 2.41 2
252.9 3.25 3
253.0 4.54 4
253.1 6.83 6
253.2 9.72 9
253.3 11.03 11
253.4 8.91 8
253.5 4.48 4
253.6 0.88 0
254.8 2.56 2
254.9 4.16 4
255.0 5.94 5
255.1 6.93 6
255.2 6.95 6
255.3 6.3 6
255.4 5.01 5
255.5 3.05 3
268.5 1.7 1
268.6 3.05 3
268.7 5.46 5
268.8 9.2 9
268.9 13.21 13
269.0 15.28 15
269.1 14.08 14
269.2 10.67 10
269.3 7.22 7
269.4 4.79 4
269.5 3.06 3
280.4 2.97 2
280.5 5.22 5
280.6 10.25 10
280.7 18.67 18
280.8 30.78 30
280.9 46.93 46
281.0 66.72 66
281.1 86.69 86
281.2 99.91 99
281.3 100.0 99
281.4 85.37 85
281.5 59.79 59
281.6 31.04 31
281.7 8.44 8
281.8 0.0 0
298.5 1.7 1
298.6 3.38 3
298.7 5.98 5
298.8 9.86 9
298.9 14.83 14
299.0 20.0 19
299.1 24.1 24
299.2 25.6 25
299.3 23.19 23
299.4 16.89 16
299.5 8.97 8
299.6 2.77 2
300.8 2.14 2
300.9 3.28 3
301.0 4.31 4
301.1 4.86 4
301.2 4.54 4
301.3 3.3 3
338.9 2.21 2
339.0 3.38 3
339.1 4.52 4
339.2 5.27 5
339.3 5.32 5
339.4 4.52 4
339.5 3.04 3
340.3 0.86 0
340.4 2.68 2
340.5 4.72 4
340.6 6.85 6
340.7 10.85 10
340.8 18.93 18
340.9 31.67 31
341.0 46.82 46
341.1 61.63 61
341.2 74.1 74
341.3 80.37 80
341.4 74.21 74
341.5 53.5 53
341.6 26.18 26
341.7 5.38 5
341.8 0.0 0
358.7 1.42 1
358.8 2.78 2
358.9 5.61 5
359.0 9.53 9
359.1 13.08 13
359.2 14.76 14
359.3 14.12 14
359.4 11.53 11
359.5 7.76 7
359.6 3.94 3
376.7 2.46 2
376.8 3.53 3
376.9 4.75 4
377.0 6.7 6
377.1 9.11 9
377.2 10.25 10
377.3 8.69 8
377.4 5.18 5
377.5 1.98 1
418.6 1.6 1
418.7 2.93 2
418.8 4.36 4
418.9 5.29 5
419.0 5.27 5
419.1 4.48 4
419.2 3.55 3
419.3 2.97 2
419.4 2.58 2
419.5 1.97 1
419.6 1.12 1
419.7 0.41 0
419.8 0.14 0
419.9 0.14 0
420.0 0.25 0
420.1 0.32 0
420.2 0.33 0
420.3 0.31 0
420.4 0.27 0
420.5 0.26 0
420.6 0.27 0
420.7 0.3 0
420.8 0.33 0
420.9 0.36 0
421.0 0.38 0
421.1 0.37 0
421.2 0.33 0
421.3 0.27 0
421.4 0.21 0
421.5 0.21 0
421.6 0.36 0
421.7 0.87 0
421.8 1.86 1
421.9 2.98 2
422.0 3.49 3
422.1 2.87 2
436.3 0.31 0
436.4 1.68 1
436.5 4.35 4
436.6 7.9 7
436.7 12.92 12
436.8 22.01 21
436.9 36.82 36
437.0 54.54 54
437.1 69.75 69
437.2 79.83 79
437.3 84.44 84
437.4 80.09 80
437.5 62.22 62
437.6 34.54 34
437.7 9.78 9
437.8 0.14 0
454.4 0.57 0
454.5 1.63 1
454.6 4.67 4
454.7 9.27 9
454.8 14.5 14
454.9 20.25 20
455.0 28.05 28
455.1 38.95 38
455.2 51.04 50
455.3 60.04 59
455.4 61.19 61
455.5 51.29 51
455.6 32.12 32
455.7 11.95 11
455.8 0.31 0
472.8 1.63 1
472.9 2.88 2
473.0 4.44 4
473.1 5.95 5
473.2 6.71 6
473.3 6.27 6
473.4 5.06 5
473.5 3.85 3
473.6 2.92 2
//
system version 2.2.6-SNAPSHOT
