ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009696
RECORD_TITLE: DEOXYCORTICOSTERONE; 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$NAME: DEOXYCORTICOSTERONE
CH$NAME: 21-HYDROXYPREGN-4-ENE-3,20-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₃
CH$EXACT_MASS: 330.21949
CH$SMILES: OCC(=O)C(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C3)C(C)(C2)C(=CC(=O)C2)C1
CH$IUPAC: InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
CH$LINK: INCHIKEY ZESRJSPZRDMNHY-YFWFAHHUSA-N
CH$LINK: COMPTOX DTXSID0045254

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$SPLASH: splash10-006t-0491000000-147f3880bd096269f1e5
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  55 1.18 12
  81 3.27 33
  93 2.01 20
  95 4.97 50
  97 1.43 14
  105 2.01 20
  107 4.2 42
  109 3.28 33
  119 1.75 18
  121 5.53 55
  122 1.82 18
  123 5.91 59
  124 1.76 18
  131 1.56 16
  133 4.45 45
  135 8.52 85
  136 1.11 11
  137 2.85 29
  143 1.13 11
  145 4.91 49
  147 1.84 18
  148 2.59 26
  149 9.05 91
  150 1.02 10
  157 2.49 25
  159 3.67 37
  161 8.69 87
  162 1.44 14
  163 3.08 31
  171 2.23 22
  173 2.19 22
  175 3.98 40
  177 1.02 10
  187 1.58 16
  189 1.17 12
  197 1.67 17
  201 1.19 12
  213 1 10
  215 1.86 19
  225 1.23 12
  227 2.44 24
  229 5.18 52
  230 1.13 11
  243 2.05 21
  244 1.29 13
  253 27.91 279
  254 5.94 59
  271 46.07 461
  272 10.27 103
  273 1.15 12
  299 99.99 999
  300 21.4 214
  301 3.97 40
  315 1.34 13
  330 2.16 22
//