ACCESSION: MSBNK-Waters-WA000377
RECORD_TITLE: Cortisone; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Cortisone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C(=O)3)C(C)(C2)C(=CC(=O)C2)C1
CH$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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 53-06-5
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: COMPTOX DTXSID5022857

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.760 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-0923000000-e64b731ff4074056d3f8
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  105 251 251
  107 204 204
  109 51 51
  111 16 16
  115 8 8
  117 43 43
  119 98 98
  121 400 400
  123 71 71
  125 8 8
  129 27 27
  131 67 67
  133 78 78
  135 149 149
  137 20 20
  139 27 27
  141 8 8
  143 59 59
  145 168 168
  147 114 114
  148 31 31
  151 12 12
  153 8 8
  155 27 27
  157 51 51
  159 71 71
  161 67 67
  163 627 627
  164 71 71
  165 16 16
  167 8 8
  169 47 47
  171 67 67
  173 51 51
  175 27 27
  177 12 12
  179 12 12
  181 35 35
  183 51 51
  184 20 20
  185 47 47
  187 35 35
  189 35 35
  191 16 16
  193 16 16
  195 31 31
  196 8 8
  197 43 43
  199 39 39
  200 8 8
  201 20 20
  203 20 20
  205 12 12
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  211 35 35
  213 20 20
  215 12 12
  217 12 12
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  221 20 20
  223 35 35
  224 8 8
  225 39 39
  226 12 12
  227 20 20
  229 8 8
  233 8 8
  234 8 8
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  236 8 8
  237 20 20
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  343 43 43
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  361 999 999
  362 235 235
  363 35 35
  383 86 86
  384 20 20
  399 12 12
//