ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010057
RECORD_TITLE: PREDNISOLONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: PREDNISOLONE
CH$NAME: 11,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C2)C([H])(C([H])(O)3)C(C)(C([H])=1)C(C2)=C([H])C(=O)C([H])1
CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N
CH$LINK: COMPTOX DTXSID9021184

AC$INSTRUMENT: JEOL JMS-D-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00di-1910000000-2f59b266e7257ff0e7ad
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  28 4.7 47
  29 4.5 45
  30 1.5 15
  31 0.35 4
  39 1.5 15
  41 7.3 73
  42 1.3 13
  43 0.87 9
  53 2.6 26
  55 7.2 72
  57 4 40
  60 0.26 3
  65 2 20
  67 3.9 39
  69 3.2 32
  77 0.66 7
  79 4.9 49
  81 4 40
  83 1.3 13
  91 1.25 13
  92 1.8 18
  93 5.2 52
  94 1.2 12
  95 0.56 6
  97 3 30
  103 1.4 14
  105 6.4 64
  106 0.13 1
  107 10.6 106
  108 2.4 24
  109 4.8 48
  111 0.11 1
  115 2.4 24
  117 3.4 34
  119 8.2 82
  120 0.39 4
  121 54.5 545
  122 99.99 999
  123 17.2 172
  124 0.17 2
  128 1.7 17
  129 2 20
  131 3.1 31
  132 0.16 2
  133 6.6 66
  134 8.9 89
  135 14.1 141
  136 0.49 5
  137 2.3 23
  143 2 20
  145 4.8 48
  146 0.3 3
  147 18.5 185
  148 2.8 28
  149 3.2 32
  157 0.24 2
  158 1.3 13
  159 5.8 58
  160 3.3 33
  161 0.71 7
  163 1.6 16
  165 3.1 31
  171 4.9 49
  172 0.16 2
  173 4.3 43
  175 1.7 17
  177 1.2 12
  179 0.32 3
  185 2.1 21
  186 1.4 14
  187 1.5 15
  195 0.43 4
  197 1.6 16
  209 4.1 41
  210 1.5 15
  211 0.24 2
  213 1.6 16
  221 1.6 16
  223 3.1 31
  224 0.26 3
  225 10.4 104
  226 2.7 27
  227 1.6 16
  238 0.23 2
  239 4.7 47
  240 5.8 58
  241 1.6 16
  265 0.5 5
  266 1.5 15
  267 2.1 21
  283 4.5 45
  300 0.33 3
  301 3.2 32
  330 2.5 25
  360 2.8 28
//