MassBank Record: MSBNK-RIKEN_NPDepo-NGA02089
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02089
RECORD_TITLE: Poststerone; 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, Pregnanes
CH$NAME: Poststerone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C21H30O5
CH$EXACT_MASS: 362.4703
CH$SMILES: CC(=O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12?,13?,15?,17?,18?,19-,20-,21-/m1/s1
CH$LINK: CAS
10162-99-9
CH$LINK: CHEMSPIDER
390412 4478702
CH$LINK: INCHIKEY
VNLQNGYIXVTQRR-BLMSIPRSSA-N
AC$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$SPLASH: splash10-00xr-0930000000-0e4e4e4029501a6d494f
PK$NUM_PEAK: 587
PK$PEAK: m/z int. rel.int.
80.4 1.55 1
80.5 3.05 3
80.6 4.46 4
80.7 5.71 5
80.8 7.6 7
80.9 10.29 10
81.0 12.02 12
81.1 11.13 11
81.2 8.59 8
81.3 6.68 6
81.4 5.71 5
81.5 4.24 4
81.6 1.98 1
84.5 0.99 0
84.6 3.02 3
84.7 5.83 5
84.8 8.7 8
84.9 10.92 10
85.0 12.19 12
85.1 12.82 12
85.2 13.01 12
85.3 12.0 11
85.4 8.9 8
85.5 4.48 4
92.4 1.22 1
92.5 2.9 2
92.6 4.48 4
92.7 6.08 6
92.8 8.51 8
92.9 11.64 11
93.0 14.13 14
93.1 14.66 14
93.2 12.74 12
93.3 8.77 8
93.4 4.18 4
94.6 1.51 1
94.7 3.33 3
94.8 5.91 5
94.9 8.35 8
95.0 9.79 9
95.1 10.07 10
95.2 9.35 9
95.3 7.6 7
95.4 5.01 5
95.5 2.35 2
104.6 2.75 2
104.7 4.54 4
104.8 7.52 7
104.9 11.33 11
105.0 14.54 14
105.1 15.42 15
105.2 13.52 13
105.3 9.91 9
105.4 6.06 6
105.5 2.94 2
106.4 1.74 1
106.5 3.06 3
106.6 5.18 5
106.7 8.54 8
106.8 13.15 13
106.9 17.88 17
107.0 21.13 21
107.1 21.91 21
107.2 20.18 20
107.3 16.17 16
107.4 10.41 10
107.5 4.45 4
118.5 1.33 1
118.6 3.43 3
118.7 6.4 6
118.8 9.48 9
118.9 11.72 11
119.0 12.79 12
119.1 13.36 13
119.2 13.85 13
119.3 13.25 13
119.4 10.21 10
119.5 5.4 5
119.6 1.39 1
120.6 2.56 2
120.7 4.33 4
120.8 6.45 6
120.9 8.75 8
121.0 11.06 11
121.1 12.62 12
121.2 12.48 12
121.3 10.61 10
121.4 7.9 7
121.5 5.07 5
121.6 2.54 2
122.7 2.34 2
122.8 3.85 3
122.9 6.24 6
123.0 8.11 8
123.1 8.48 8
123.2 7.91 7
123.3 7.02 7
123.4 5.39 5
123.5 2.95 2
124.7 2.31 2
124.8 3.93 3
124.9 6.82 6
125.0 10.92 10
125.1 14.53 14
125.2 15.11 15
125.3 11.86 11
125.4 6.81 6
125.5 2.68 2
130.5 1.71 1
130.6 3.15 3
130.7 5.36 5
130.8 9.56 9
130.9 15.74 15
131.0 21.09 21
131.1 22.73 22
131.2 20.76 20
131.3 16.8 16
131.4 11.51 11
131.5 5.51 5
131.6 0.91 0
132.5 1.84 1
132.6 3.81 3
132.7 7.01 7
132.8 11.68 11
132.9 17.39 17
133.0 22.29 22
133.1 24.2 24
133.2 22.64 22
133.3 18.82 18
133.4 13.8 13
133.5 8.14 8
133.6 3.21 3
134.6 2.13 2
134.7 3.77 3
134.8 5.23 5
134.9 6.3 6
135.0 7.48 7
135.1 9.2 9
135.2 10.64 10
135.3 10.08 10
135.4 6.96 6
135.5 2.96 2
136.7 2.15 2
136.8 4.53 4
136.9 8.25 8
137.0 12.41 12
137.1 15.16 15
137.2 14.74 14
137.3 11.13 11
137.4 6.22 6
137.5 2.43 2
142.5 2.11 2
142.6 3.36 3
142.7 5.58 5
142.8 9.14 9
142.9 12.86 12
143.0 14.64 14
143.1 14.05 14
143.2 12.68 12
143.3 11.27 11
143.4 8.76 8
143.5 4.83 4
144.4 1.09 1
144.5 2.5 2
144.6 5.17 5
144.7 8.87 8
144.8 13.83 13
144.9 20.39 20
145.0 27.89 27
145.1 34.09 34
145.2 36.12 36
145.3 32.12 32
145.4 22.66 22
145.5 11.24 11
145.6 2.48 2
146.6 3.0 2
146.7 5.58 5
146.8 12.85 12
146.9 23.85 23
147.0 33.14 33
147.1 35.71 35
147.2 31.73 31
147.3 24.68 24
147.4 16.82 16
147.5 8.9 8
147.6 2.46 2
148.7 2.26 2
148.8 4.5 4
148.9 7.93 7
149.0 10.59 10
149.1 10.31 10
149.2 7.35 7
149.3 4.05 4
150.9 2.48 2
151.0 3.68 3
151.1 5.36 5
151.2 6.41 6
151.3 5.57 5
151.4 3.2 3
154.7 2.72 2
154.8 4.88 4
154.9 7.73 7
155.0 10.24 10
155.1 11.79 11
155.2 12.43 12
155.3 11.82 11
155.4 9.18 9
155.5 4.94 4
156.6 2.7 2
156.7 4.7 4
156.8 7.06 7
156.9 8.6 8
157.0 9.25 9
157.1 10.29 10
157.2 11.93 11
157.3 12.04 12
157.4 8.86 8
157.5 3.92 3
158.4 1.87 1
158.5 3.16 3
158.6 6.57 6
158.7 12.45 12
158.8 20.52 20
158.9 29.39 29
159.0 36.44 36
159.1 39.76 39
159.2 39.74 39
159.3 37.03 36
159.4 30.4 30
159.5 19.44 19
159.6 7.82 7
159.7 0.89 0
160.5 2.34 2
160.6 3.53 3
160.7 6.0 5
160.8 9.77 9
160.9 14.1 14
161.0 17.26 17
161.1 17.8 17
161.2 16.22 16
161.3 14.3 14
161.4 12.48 12
161.5 9.45 9
161.6 4.93 4
161.7 0.97 0
166.6 1.92 1
166.7 4.03 4
166.8 6.94 6
166.9 10.6 10
167.0 13.97 13
167.1 15.54 15
167.2 14.77 14
167.3 12.19 12
167.4 8.4 8
167.5 4.19 4
168.5 1.05 1
168.6 2.59 2
168.7 5.97 5
168.8 10.94 10
168.9 16.13 16
169.0 19.91 19
169.1 21.57 21
169.2 21.03 21
169.3 17.99 17
169.4 12.47 12
169.5 6.03 6
169.6 1.22 1
170.3 1.77 1
170.4 3.46 3
170.5 6.25 6
170.6 9.61 9
170.7 13.06 13
170.8 17.42 17
170.9 23.5 23
171.0 29.8 29
171.1 33.5 33
171.2 33.14 33
171.3 28.62 28
171.4 20.36 20
171.5 10.35 10
171.6 2.4 2
172.4 3.11 3
172.5 5.09 5
172.6 10.39 10
172.7 20.23 20
172.8 36.71 36
172.9 59.57 59
173.0 82.91 82
173.1 98.01 97
173.2 100.0 99
173.3 89.25 89
173.4 68.06 67
173.5 40.75 40
173.6 15.53 15
173.7 1.52 1
174.7 1.83 1
174.8 4.88 4
174.9 10.06 10
175.0 14.71 14
175.1 15.64 15
175.2 12.83 12
175.3 9.26 9
175.4 6.97 6
175.5 5.31 5
175.6 3.17 3
176.7 2.14 2
176.8 4.06 4
176.9 6.39 6
177.0 7.71 7
177.1 7.25 7
177.2 5.56 5
177.3 3.72 3
182.7 3.53 3
182.8 5.37 5
182.9 7.02 7
183.0 8.01 8
183.1 8.59 8
183.2 8.68 8
183.3 7.57 7
183.4 5.13 5
183.5 2.36 2
184.7 1.95 1
184.8 4.29 4
184.9 7.68 7
185.0 10.73 10
185.1 11.94 11
185.2 10.71 10
185.3 7.68 7
185.4 4.23 4
186.4 0.22 0
186.5 1.68 1
186.6 5.81 5
186.7 13.72 13
186.8 25.53 25
186.9 39.12 39
187.0 50.98 50
187.1 58.52 58
187.2 60.45 60
187.3 55.24 55
187.4 41.75 41
187.5 22.97 22
187.6 6.43 6
187.7 0.01 0
188.5 2.31 2
188.6 3.58 3
188.7 5.87 5
188.8 9.62 9
188.9 14.92 14
189.0 19.63 19
189.1 21.38 21
189.2 19.86 19
189.3 16.54 16
189.4 12.34 12
189.5 7.38 7
189.6 2.74 2
190.7 1.1 1
190.8 2.39 2
190.9 5.06 5
191.0 8.73 8
191.1 11.76 11
191.2 12.31 12
191.3 9.95 9
191.4 5.99 5
191.5 2.33 2
192.7 1.48 1
192.8 3.53 3
192.9 5.89 5
193.0 7.23 7
193.1 6.7 6
193.2 4.68 4
193.3 2.34 2
194.9 2.84 2
195.0 5.04 5
195.1 6.93 6
195.2 6.77 6
195.3 4.45 4
195.4 1.7 1
196.5 2.84 2
196.6 3.98 3
196.7 5.85 5
196.8 9.03 9
196.9 13.45 13
197.0 18.41 18
197.1 22.79 22
197.2 24.85 24
197.3 22.68 22
197.4 16.1 16
197.5 7.83 7
197.6 1.7 1
198.7 1.96 1
198.8 3.32 3
198.9 4.9 4
199.0 6.06 6
199.1 6.65 6
199.2 6.98 6
199.3 7.08 7
199.4 6.42 6
199.5 4.63 4
199.6 2.32 2
204.7 3.71 3
204.8 5.29 5
204.9 8.44 8
205.0 12.1 12
205.1 14.31 14
205.2 13.92 13
205.3 11.25 11
205.4 7.4 7
205.5 3.63 3
206.8 3.23 3
206.9 4.27 4
207.0 5.37 5
207.1 6.38 6
207.2 6.49 6
207.3 5.0 4
207.4 2.53 2
208.8 1.16 1
208.9 3.28 3
209.0 6.03 6
209.1 8.07 8
209.2 8.41 8
209.3 7.08 7
209.4 4.75 4
209.5 2.32 2
210.6 1.73 1
210.7 2.74 2
210.8 5.04 5
210.9 9.06 9
211.0 13.48 13
211.1 15.62 15
211.2 14.22 14
211.3 10.64 10
211.4 6.98 6
211.5 4.02 4
214.4 1.32 1
214.5 4.06 4
214.6 9.33 9
214.7 17.11 17
214.8 27.51 27
214.9 40.01 39
215.0 52.98 52
215.1 63.9 63
215.2 70.02 69
215.3 69.08 69
215.4 59.77 59
215.5 42.87 42
215.6 22.73 22
215.7 6.52 6
215.8 0.0 0
220.8 1.19 1
220.9 2.84 2
221.0 4.63 4
221.1 5.68 5
221.2 6.05 6
221.3 6.34 6
221.4 6.27 6
221.5 4.94 4
221.6 2.54 2
222.8 2.64 2
222.9 4.54 4
223.0 6.81 6
223.1 8.44 8
223.2 8.79 8
223.3 8.04 8
223.4 6.66 6
223.5 4.76 4
223.6 2.51 2
224.6 2.78 2
224.7 4.09 4
224.8 5.41 5
224.9 7.2 7
225.0 9.73 9
225.1 12.56 12
225.2 14.47 14
225.3 14.03 14
225.4 10.74 10
225.5 5.9 5
225.6 1.81 1
226.6 0.83 0
226.7 2.35 2
226.8 4.76 4
226.9 6.66 6
227.0 7.18 7
227.1 6.94 6
227.2 6.95 6
227.3 6.92 6
227.4 5.87 5
227.5 3.71 3
232.6 1.63 1
232.7 3.08 3
232.8 5.6 5
232.9 9.01 9
233.0 11.9 11
233.1 12.73 12
233.2 11.87 11
233.3 10.75 10
233.4 9.31 9
233.5 6.41 6
238.6 1.85 1
238.7 3.41 3
238.8 5.8 5
238.9 9.29 9
239.0 13.26 13
239.1 16.04 16
239.2 16.18 16
239.3 13.77 13
239.4 10.02 10
239.5 6.03 6
239.6 2.86 2
248.6 1.59 1
248.7 3.53 3
248.8 5.99 5
248.9 7.46 7
249.0 7.16 7
249.1 6.27 6
249.2 6.37 6
249.3 7.11 7
249.4 6.66 6
249.5 4.36 4
249.6 1.62 1
250.8 1.06 1
250.9 2.69 2
251.0 5.16 5
251.1 7.01 7
251.2 6.95 6
251.3 4.99 4
251.4 2.43 2
256.9 1.99 1
257.0 3.73 3
257.1 6.11 6
257.2 8.0 7
257.3 8.09 8
257.4 6.25 6
257.5 3.63 3
264.8 1.42 1
264.9 2.65 2
265.0 4.9 4
265.1 7.28 7
265.2 8.11 8
265.3 6.52 6
265.4 3.56 3
266.6 2.07 2
266.7 4.34 4
266.8 8.32 8
266.9 14.08 14
267.0 20.04 20
267.1 23.93 23
267.2 25.27 25
267.3 24.99 24
267.4 22.54 22
267.5 16.36 16
267.6 7.81 7
267.7 1.1 1
268.8 0.96 0
268.9 2.79 2
269.0 5.59 5
269.1 7.69 7
269.2 7.51 7
269.3 5.18 5
269.4 2.37 2
284.8 2.47 2
284.9 3.92 3
285.0 7.14 7
285.1 11.26 11
285.2 13.72 13
285.3 12.5 12
285.4 8.21 8
285.5 3.51 3
286.9 3.27 3
287.0 5.03 5
287.1 6.98 6
287.2 7.75 7
287.3 6.82 6
287.4 4.81 4
287.5 2.67 2
303.0 1.29 1
303.1 3.39 3
303.2 5.2 5
303.3 5.08 5
303.4 3.06 3
308.9 2.94 2
309.0 4.24 4
309.1 7.22 7
309.2 10.64 10
309.3 12.05 12
309.4 10.03 10
309.5 5.66 5
309.6 1.61 1
//
system version 2.2.8-SNAPSHOT