MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011414
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011414
RECORD_TITLE: 5-ALPHA-ANDROST-16-EN-3-ONE; 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$NAME: 5-ALPHA-ANDROST-16-EN-3-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H28O
CH$EXACT_MASS: 272.21402
CH$SMILES: O=C(C4)CC([H])(C3)C(C)(C4)C([H])(C1)C([H])(C3)C([H])(C2)C(C)(C=C2)C1
CH$IUPAC: InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
CH$LINK: INCHIKEY
HFVMLYAGWXSTQI-QYXZOKGRSA-N
CH$LINK: COMPTOX
DTXSID0040965
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$SPLASH: splash10-0595-4960000000-ecaf9735022cad805276
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
43 1.6 16
55 4.22 42
57 1.08 11
67 5.39 54
68 1.48 15
69 3.28 33
77 1.18 12
79 19.15 192
80 5.61 56
81 14.52 145
82 1.56 16
83 2.93 29
91 8.8 88
92 2.36 24
93 23.32 233
94 64.23 642
95 36.56 366
96 3.49 35
97 3.2 32
105 9.46 95
106 5.26 53
107 38.36 384
108 11.22 112
109 8.44 84
110 2.34 23
111 2.88 29
117 2.03 20
118 1.29 13
119 8.14 81
120 3.36 34
121 8.14 81
122 6.44 64
123 9.7 97
124 24.75 248
125 3.08 31
129 1.07 11
131 5.35 54
132 1.66 17
133 13.99 140
134 4.25 43
135 16.03 160
136 3.47 35
137 6.69 67
138 1.07 11
143 2.82 28
144 2.98 30
145 8.96 90
146 5.66 57
147 44.23 442
148 22.57 226
149 47.32 473
150 6.14 61
157 2.42 24
158 1.7 17
159 5.78 58
160 2.35 24
161 13.14 131
162 4.33 43
163 8.59 86
164 1.77 18
171 1.81 18
172 1.2 12
173 3.01 30
174 1.22 12
175 4.15 42
176 2.14 21
177 2.46 25
178 1.4 14
179 1.3 13
183 1.83 18
185 1.76 18
187 5.76 58
188 1.38 14
189 2.4 24
197 1.6 16
199 6.1 61
200 3.89 39
201 5.19 52
202 3.02 30
203 1.74 17
204 1.05 11
213 1.16 12
214 1.73 17
215 5.6 56
216 1.94 19
217 4.33 43
229 1.05 11
230 1.72 17
239 9.14 91
240 1.69 17
243 1.11 11
254 1.03 10
257 99.99 999
258 19.53 195
259 2.17 22
271 1.62 16
272 93.82 938
273 19.24 192
274 2.45 25
//