ACCESSION: MSBNK-Waters-WA000390
RECORD_TITLE: Cortisone; LC-ESI-Q; MS; NEG; 90 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 NEGATIVE
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 90 V

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

PK$SPLASH: splash10-002r-0902000000-c9ac531ac4c639bccb3c
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  107 98 98
  109 490 490
  110 39 39
  111 12 12
  113 8 8
  119 16 16
  121 35 35
  122 67 67
  123 208 208
  125 227 227
  126 16 16
  133 12 12
  135 86 86
  136 184 184
  137 999 999
  138 86 86
  139 12 12
  145 8 8
  147 24 24
  149 153 153
  150 16 16
  151 12 12
  161 31 31
  162 12 12
  163 31 31
  164 8 8
  173 8 8
  175 20 20
  176 8 8
  177 8 8
  179 20 20
  183 12 12
  187 12 12
  188 8 8
  189 8 8
  191 12 12
  203 24 24
  205 8 8
  217 8 8
  243 12 12
  253 12 12
  256 8 8
  257 27 27
  258 8 8
  259 31 31
  269 16 16
  271 98 98
  272 16 16
  283 12 12
  284 20 20
  285 16 16
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  302 12 12
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  329 474 474
  330 102 102
  331 16 16
  341 16 16
  345 8 8
  359 8 8
  405 59 59
  406 16 16
  451 8 8
  457 24 24
//