MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011421
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011421
RECORD_TITLE: 5ALPHA-ANDROSTAN-17BETA-OL-3-ONE BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: 5ALPHA-ANDROSTAN-17BETA-OL-3-ONE BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C26H34O3
CH$EXACT_MASS: 394.25079
CH$SMILES: C(OC(C2)C(C)(C5)C(C(C([H])3C5)([H])CCC([H])(C4)C3(C)CCC4=O)([H])C2)(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1
CH$LINK: INCHIKEY
ZGDZDAPCWHIIKB-LVYWIKMTSA-N
CH$LINK: COMPTOX
DTXSID0036502
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0ab9-1970000000-55fb93ad1606e4f56b24
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
68 1.11 11
71 2.44 24
77 1.3 13
81 2.22 22
91 1.19 12
93 2.72 27
94 15.8 158
95 4.11 41
97 1.01 10
98 1.11 11
105 99.99 999
106 7.21 72
107 4.07 41
108 2.17 22
109 1.64 16
111 1.15 12
119 1.06 11
120 1.47 15
121 1.2 12
122 3.82 38
123 3.38 34
124 7.13 71
125 1.09 11
131 1.56 16
133 1.94 19
134 1.12 11
135 2.86 29
136 2.63 26
137 3.54 35
144 1.64 16
145 2.73 27
146 1.75 18
147 3.48 35
148 8.77 88
149 21.54 215
150 2.67 27
151 1.32 13
157 1.35 14
158 1.06 11
159 1.82 18
160 1 10
161 8.72 87
162 2.73 27
163 2.54 25
164 1.38 14
165 1.32 13
171 1.54 15
173 2.19 22
175 2.61 26
176 1.96 20
177 1.29 13
179 1.66 17
185 2.17 22
187 2.26 23
189 1.14 11
197 1.18 12
200 3.78 38
201 2.93 29
202 1.52 15
203 2.18 22
204 1.24 12
213 1.9 19
214 2.67 27
215 1.72 17
216 2.52 25
217 3.39 34
229 1.82 18
230 1.22 12
231 2.5 25
233 1.07 11
239 2.21 22
244 5.83 58
245 1.14 11
246 2.44 24
253 1.6 16
254 1.62 16
256 1.06 11
257 22.3 223
258 5.23 52
271 6.37 64
272 81.5 815
273 18.42 184
274 2.11 21
288 1.06 11
289 1.86 19
394 1.08 11
//