ACCESSION: MSBNK-Waters-WA000376
RECORD_TITLE: Cortisone; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-03di-0839000000-e25debb9cec310d1b3c1
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  105 82 82
  107 74 74
  109 16 16
  111 8 8
  117 8 8
  119 27 27
  121 114 114
  123 27 27
  126 8 8
  129 8 8
  131 24 24
  133 31 31
  135 67 67
  137 12 12
  139 24 24
  141 8 8
  143 16 16
  145 63 63
  147 47 47
  151 8 8
  153 8 8
  157 12 12
  159 24 24
  161 31 31
  163 341 341
  164 35 35
  169 8 8
  171 24 24
  173 20 20
  175 12 12
  177 8 8
  179 8 8
  181 12 12
  183 12 12
  185 16 16
  187 20 20
  189 20 20
  191 12 12
  195 16 16
  197 20 20
  199 16 16
  201 8 8
  207 12 12
  209 20 20
  211 12 12
  213 12 12
  215 8 8
  217 8 8
  221 12 12
  223 16 16
  225 24 24
  227 12 12
  229 8 8
  237 16 16
  239 27 27
  241 31 31
  243 12 12
  247 8 8
  249 12 12
  251 8 8
  253 8 8
  255 16 16
  257 12 12
  258 16 16
  265 31 31
  267 35 35
  279 8 8
  283 24 24
  284 12 12
  285 16 16
  295 8 8
  297 8 8
  299 16 16
  301 16 16
  307 8 8
  313 8 8
  325 12 12
  343 24 24
  361 999 999
  362 235 235
  363 35 35
  383 55 55
  384 12 12
//