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
//