MassBank Record: MSBNK-RIKEN_NPDepo-NGA03238
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03238
RECORD_TITLE: allopregnanolone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Pregnanes
CH$NAME: allopregnanolone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C21H34O2
CH$EXACT_MASS: 318.5039
CH$SMILES: CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
CH$LINK: CAS
516-54-1
CH$LINK: CHEMSPIDER
83760 17216124
CH$LINK: INCHIKEY
AURFZBICLPNKBZ-SUZPBREPSA-N
CH$LINK: PUBCHEM
CID:16760287
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: splash10-0f79-0921000000-b596f4877f06ea41e925
PK$NUM_PEAK: 406
PK$PEAK: m/z int. rel.int.
70.4 1.47 1
70.5 3.95 3
70.6 7.23 7
70.7 10.02 10
70.8 11.84 11
70.9 13.53 13
71.0 15.98 15
71.1 18.79 18
71.2 20.27 20
71.3 18.55 18
71.4 13.21 13
71.5 6.31 6
71.6 1.09 1
80.4 1.53 1
80.5 3.85 3
80.6 7.16 7
80.7 10.41 10
80.8 12.68 12
80.9 13.69 13
81.0 13.95 13
81.1 14.4 14
81.2 15.25 15
81.3 15.04 15
81.4 12.04 12
81.5 6.76 6
81.6 1.99 1
94.4 0.71 0
94.5 1.82 1
94.6 4.53 4
94.7 8.51 8
94.8 12.43 12
94.9 14.82 14
95.0 15.58 15
95.1 15.71 15
95.2 15.47 15
95.3 13.73 13
95.4 9.72 9
95.5 4.69 4
95.6 0.96 0
104.6 2.18 2
104.7 3.85 3
104.8 5.92 5
104.9 8.02 8
105.0 9.26 9
105.1 8.87 8
105.2 7.11 7
105.3 4.98 4
105.4 3.16 3
106.5 2.43 2
106.6 3.8 3
106.7 6.07 6
106.8 9.33 9
106.9 13.12 13
107.0 16.08 16
107.1 17.05 17
107.2 16.13 16
107.3 13.82 13
107.4 9.95 9
107.5 5.02 5
107.6 0.99 0
108.6 2.23 2
108.7 3.75 3
108.8 7.01 7
108.9 10.86 10
109.0 13.47 13
109.1 14.26 14
109.2 13.56 13
109.3 11.38 11
109.4 7.69 7
109.5 3.6 3
118.5 1.02 1
118.6 2.53 2
118.7 5.45 5
118.8 9.03 9
118.9 11.62 11
119.0 12.43 12
119.1 11.94 11
119.2 10.71 10
119.3 8.51 8
119.4 5.41 5
119.5 2.47 2
120.3 0.85 0
120.4 2.28 2
120.5 4.39 4
120.6 7.36 7
120.7 11.5 11
120.8 16.94 16
120.9 23.14 23
121.0 28.61 28
121.1 31.51 31
121.2 30.82 30
121.3 26.86 26
121.4 20.49 20
121.5 12.8 12
121.6 5.48 5
121.7 0.82 0
122.6 1.96 1
122.7 3.55 3
122.8 4.77 4
122.9 5.78 5
123.0 7.53 7
123.1 9.9 9
123.2 11.24 11
123.3 10.11 10
123.4 6.93 6
123.5 3.39 3
132.4 1.36 1
132.5 3.75 3
132.6 6.82 6
132.7 10.11 10
132.8 13.69 13
132.9 17.09 17
133.0 19.05 19
133.1 19.51 19
133.2 19.72 19
133.3 19.4 19
133.4 16.23 16
133.5 9.73 9
133.6 3.08 3
134.3 1.69 1
134.4 3.66 3
134.5 6.98 6
134.6 11.56 11
134.7 18.44 18
134.8 29.91 29
134.9 46.45 46
135.0 63.77 63
135.1 74.83 74
135.2 75.0 74
135.3 64.27 64
135.4 45.9 45
135.5 25.04 25
135.6 7.91 7
135.7 0.0 0
136.6 1.81 1
136.7 3.23 3
136.8 4.95 4
136.9 6.95 6
137.0 9.02 9
137.1 10.36 10
137.2 9.99 9
137.3 7.74 7
137.4 4.58 4
137.5 1.85 1
144.6 1.69 1
144.7 2.81 2
144.8 5.39 5
144.9 9.34 9
145.0 12.8 12
145.1 13.78 13
145.2 12.14 12
145.3 9.11 9
145.4 5.74 5
145.5 2.68 2
146.3 0.97 0
146.4 2.08 2
146.5 4.29 4
146.6 8.14 8
146.7 13.75 13
146.8 21.35 21
146.9 31.56 31
147.0 43.51 43
147.1 53.22 53
147.2 56.33 56
147.3 51.79 51
147.4 41.27 41
147.5 26.99 26
147.6 12.32 12
147.7 2.13 2
148.4 0.86 0
148.5 2.11 2
148.6 4.86 4
148.7 9.24 9
148.8 15.04 15
148.9 21.55 21
149.0 27.26 27
149.1 30.51 30
149.2 30.77 30
149.3 28.27 28
149.4 22.79 22
149.5 14.52 14
149.6 5.89 5
149.7 0.5 0
150.6 1.64 1
150.7 2.81 2
150.8 4.79 4
150.9 6.97 6
151.0 8.39 8
151.1 8.61 8
151.2 7.95 7
151.3 6.83 6
151.4 5.28 5
151.5 3.28 3
158.5 1.48 1
158.6 3.19 3
158.7 5.38 5
158.8 8.06 8
158.9 11.44 11
159.0 15.44 15
159.1 19.13 19
159.2 20.9 20
159.3 19.33 19
159.4 14.42 14
159.5 8.02 8
159.6 2.73 2
160.4 1.14 1
160.5 3.45 3
160.6 7.92 7
160.7 16.27 16
160.8 28.41 28
160.9 39.98 39
161.0 45.59 45
161.1 44.76 44
161.2 42.33 42
161.3 41.68 41
161.4 39.62 39
161.5 30.84 30
161.6 16.3 16
161.7 3.38 3
162.4 1.75 1
162.5 3.52 3
162.6 6.19 6
162.7 10.34 10
162.8 16.18 16
162.9 22.43 22
163.0 27.02 26
163.1 29.09 29
163.2 29.2 29
163.3 27.22 27
163.4 21.85 21
163.5 13.3 13
163.6 4.84 4
163.7 0.1 0
172.5 1.04 1
172.6 3.65 3
172.7 7.78 7
172.8 12.76 12
172.9 17.85 17
173.0 22.08 22
173.1 24.44 24
173.2 24.5 24
173.3 22.29 22
173.4 17.55 17
173.5 10.66 10
173.6 3.83 3
174.4 1.51 1
174.5 4.22 4
174.6 7.36 7
174.7 10.57 10
174.8 14.95 14
174.9 21.79 21
175.0 30.71 30
175.1 39.82 39
175.2 46.97 46
175.3 49.29 49
175.4 43.27 43
175.5 28.72 28
175.6 11.77 11
175.7 0.73 0
176.9 1.38 1
177.0 3.16 3
177.1 5.34 5
177.2 6.89 6
177.3 6.93 6
177.4 5.26 5
177.5 2.67 2
186.4 1.98 1
186.5 4.23 4
186.6 7.16 7
186.7 10.54 10
186.8 15.27 15
186.9 22.18 22
187.0 29.81 29
187.1 35.06 35
187.2 36.74 36
187.3 35.97 35
187.4 32.46 32
187.5 24.18 24
187.6 12.27 12
187.7 2.27 2
188.3 1.08 1
188.4 2.53 2
188.5 5.31 5
188.6 11.14 11
188.7 22.51 22
188.8 40.86 40
188.9 63.82 63
189.0 84.58 84
189.1 96.76 96
189.2 100.0 99
189.3 96.83 96
189.4 85.04 84
189.5 60.77 60
189.6 29.5 29
189.7 5.89 5
189.8 0.0 0
200.5 1.21 1
200.6 2.04 2
200.7 5.15 5
200.8 11.21 11
200.9 18.9 18
201.0 25.12 25
201.1 27.38 27
201.2 26.14 26
201.3 24.15 24
201.4 22.43 22
201.5 18.78 18
201.6 11.73 11
201.7 3.95 3
204.7 2.28 2
204.8 3.85 3
204.9 5.59 5
205.0 6.85 6
205.1 7.02 7
205.2 5.99 5
205.3 4.19 4
205.4 2.34 2
212.6 1.79 1
212.7 3.62 3
212.8 5.57 5
212.9 7.18 7
213.0 8.75 8
213.1 10.5 10
213.2 11.62 11
213.3 10.84 10
213.4 8.03 8
213.5 4.4 4
213.6 1.53 1
218.7 1.57 1
218.8 3.47 3
218.9 5.36 5
219.0 6.09 6
219.1 5.55 5
219.2 4.67 4
219.3 3.84 3
219.4 2.68 2
226.7 2.57 2
226.8 3.86 3
226.9 5.98 5
227.0 8.86 8
227.1 11.38 11
227.2 11.95 11
227.3 10.01 9
227.4 6.58 6
227.5 3.32 3
230.8 2.95 2
230.9 4.79 4
231.0 7.05 7
231.1 8.23 8
231.2 7.77 7
231.3 6.44 6
231.4 4.94 4
231.5 3.22 3
242.9 3.83 3
243.0 5.14 5
243.1 6.31 6
243.2 7.25 7
243.3 7.55 7
243.4 6.54 6
243.5 4.21 4
243.6 1.63 1
256.4 0.57 0
256.5 2.53 2
256.6 5.92 5
256.7 10.65 10
256.8 17.61 17
256.9 27.3 27
257.0 38.19 38
257.1 47.55 47
257.2 53.72 53
257.3 55.87 55
257.4 51.94 51
257.5 39.93 39
257.6 22.37 22
257.7 6.54 6
257.8 0.04 0
282.4 1.3 1
282.5 2.8 2
282.6 6.19 6
282.7 12.43 12
282.8 22.53 22
282.9 36.14 36
283.0 50.88 50
283.1 62.77 62
283.2 68.66 68
283.3 68.39 68
283.4 63.14 63
283.5 52.15 52
283.6 34.71 34
283.7 15.24 15
283.8 2.14 2
300.4 1.35 1
300.5 3.07 3
300.6 5.38 5
300.7 9.65 9
300.8 17.51 17
300.9 29.93 29
301.0 46.58 46
301.1 65.35 65
301.2 82.13 82
301.3 92.1 92
301.4 90.82 90
301.5 75.53 75
301.6 48.64 48
301.7 20.1 20
301.8 2.13 2
//
system version 2.2.8-SNAPSHOT