ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009695
RECORD_TITLE: CORTICOSTERONE; 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$NAME: CORTICOSTERONE
CH$NAME: 11BETA,21-DIHYDROXYPREGN-4-ENE-3,20-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₄
CH$EXACT_MASS: 346.21441
CH$SMILES: OCC(=O)C([H])(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C([H])(O)3)C(C)(C2)C(=C([H])C(=O)C2)C1
CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N
CH$LINK: COMPTOX DTXSID6022474

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$SPLASH: splash10-014i-1798000000-b39fe3c8aaf8f09d7cde
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  43 1.11 11
  55 1.76 18
  69 1.5 15
  81 3.41 34
  83 1.13 11
  93 2.97 30
  95 4.02 40
  97 2.62 26
  105 2.61 26
  107 4.68 47
  109 3.79 38
  111 1.37 14
  119 3.13 31
  120 1.19 12
  121 6.14 61
  122 2.06 21
  123 4.8 48
  124 5.07 51
  125 1.56 16
  131 4.64 46
  134 1.25 13
  135 4.44 44
  136 1.38 14
  137 2.96 30
  143 1.76 18
  145 14.16 142
  146 2.45 25
  147 7.69 77
  148 1.64 16
  149 3.34 33
  155 1.02 10
  157 1.85 19
  159 4.48 45
  160 1.11 11
  161 10.74 107
  162 2.08 21
  163 5.45 55
  169 1.06 11
  171 2.27 23
  173 5.37 54
  174 1.44 14
  175 6.28 63
  176 1.15 12
  185 1.91 19
  187 2.34 23
  189 1.95 20
  195 1.21 12
  199 2.32 23
  201 2.02 20
  209 1.41 14
  211 2.39 24
  213 4.2 42
  214 1.1 11
  215 1.08 11
  225 1.68 17
  227 17.17 172
  228 3.81 38
  229 1.38 14
  241 2.36 24
  242 1.37 14
  243 1.78 18
  251 6.9 69
  252 1.65 17
  255 1.35 14
  260 2.38 24
  269 71.05 711
  270 15.53 155
  271 2.56 26
  279 1.01 10
  287 2.87 29
  288 1.34 13
  297 2.89 29
  298 1.24 12
  299 1.18 12
  313 1.82 18
  315 99.99 999
  316 22.55 226
  317 4.52 45
  328 8.05 81
  329 2.22 22
  346 1.72 17
//