ACCESSION: MSBNK-Waters-WA000389
RECORD_TITLE: Cortisone; LC-ESI-Q; MS; NEG; 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 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 75 V

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

PK$SPLASH: splash10-004r-0919000000-13f7138612ba122ed7c3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  107 39 39
  109 357 357
  110 24 24
  121 12 12
  122 20 20
  123 118 118
  125 247 247
  126 24 24
  135 47 47
  136 102 102
  137 568 568
  138 55 55
  147 12 12
  149 74 74
  150 8 8
  151 8 8
  161 16 16
  163 12 12
  165 8 8
  175 12 12
  179 27 27
  203 35 35
  205 8 8
  243 8 8
  257 35 35
  258 8 8
  259 31 31
  260 8 8
  269 8 8
  271 82 82
  272 16 16
  283 12 12
  284 24 24
  285 12 12
  299 24 24
  301 180 180
  302 43 43
  311 176 176
  312 39 39
  313 8 8
  326 31 31
  327 8 8
  329 999 999
  330 204 204
  331 31 31
  341 39 39
  342 8 8
  345 8 8
  359 16 16
  405 59 59
  406 16 16
  451 8 8
  457 27 27
  458 8 8
//