ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011423
RECORD_TITLE: 1-DEHYDROTESTOSTERONE 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$NAME: 1-DEHYDROTESTOSTERONE BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₀O₃
CH$EXACT_MASS: 390.21949
CH$SMILES: C(=C1[H])(C5)C(C(C4([H])C5)([H])CCC(C4([H])2)(C)C([H])(OC(=O)c(c3)cccc3)CC2)(C)C(=C(C1=O)[H])[H]
CH$IUPAC: InChI=1S/C26H30O3/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/h3-7,12,14,16,20-23H,8-11,13,15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1
CH$LINK: INCHIKEY QYOIZDDZJSQWGQ-IXKNJLPQSA-N

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$SPLASH: splash10-05fr-0900000000-03b298eb25e1a3fce640
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  77 1.57 16
  81 1.3 13
  91 2.4 24
  93 2.73 27
  105 68.64 686
  106 6.1 61
  107 2.36 24
  108 5.67 57
  109 5.62 56
  110 1 10
  119 2.28 23
  121 5.33 53
  122 99.99 999
  123 10.17 102
  131 1.96 20
  132 1.25 13
  133 7.33 73
  134 7.26 73
  135 2.28 23
  136 2.22 22
  144 1.18 12
  145 2.71 27
  146 3.74 37
  147 23.68 237
  148 3.74 37
  159 3.12 31
  160 5.55 56
  161 4.51 45
  172 1.07 11
  173 2.05 21
  174 1.08 11
  225 1.21 12
  227 1.46 15
  253 2.13 21
  268 8.54 85
  269 3.86 39
  375 1.23 12
  390 5.92 59
  391 2.16 22
//