ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011422
RECORD_TITLE: DEOXYCORTICOSTERONE ACETATE; 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$NAME: DEOXYCORTICOSTERONE ACETATE
CH$NAME: 4-PREGNEN-21-OL-3,20-DIONE ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₂O₄
CH$EXACT_MASS: 372.23006
CH$SMILES: CC(=O)OCC(=O)C([H])(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C3)C(C)(C2)C(=CC(=O)C2)C1
CH$IUPAC: InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
CH$LINK: INCHIKEY VPGRYOFKCNULNK-ACXQXYJUSA-N
CH$LINK: COMPTOX DTXSID6022894

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$SPLASH: splash10-0002-1591000000-d0fe0fc04ca341c2a7af
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  43 4.1 41
  55 2.12 21
  67 1.44 14
  69 1 10
  73 1.25 13
  79 1.17 12
  81 4.33 43
  83 1.38 14
  91 1.06 11
  93 2.87 29
  95 6.3 63
  97 2.03 20
  105 2.17 22
  107 5.25 53
  108 1.05 11
  109 4.79 48
  111 1.17 12
  119 2.71 27
  121 6.74 67
  122 1.81 18
  123 6.67 67
  124 5.47 55
  131 2.4 24
  133 5.79 58
  134 10.8 108
  136 1.93 19
  137 3.32 33
  143 1.48 15
  145 5.96 60
  146 1.28 13
  147 22 220
  148 3.02 30
  149 10.62 106
  150 1.44 14
  157 3.01 30
  159 4.37 44
  161 9.95 100
  162 1.87 19
  163 3.7 37
  171 3.25 33
  173 2.89 29
  175 4.21 42
  177 1.22 12
  185 1.31 13
  187 2.05 21
  189 1.85 19
  197 1.79 18
  201 1.33 13
  211 1.26 13
  213 1.47 15
  215 2 20
  225 1.54 15
  227 3.16 32
  229 6.49 65
  230 1.38 14
  243 2.6 26
  244 2.41 24
  253 30.67 307
  254 6.84 68
  255 1.42 14
  257 1.03 10
  271 49.97 500
  272 11.04 110
  273 1.79 18
  299 99.99 999
  300 21.4 214
  301 3.23 32
  312 10.27 103
  313 2.61 26
  330 1.32 13
  372 4.29 43
  373 1.51 15
//