ACCESSION: MSBNK-RIKEN_NPDepo-NGA00753
RECORD_TITLE: Cortisone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Pregnanes

CH$NAME: Cortisone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.4543
CH$SMILES: C[C@]12CC(=O)C3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@]2(O)C(=O)CO
CH$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: CHEMSPIDER 193441
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-BDQMTFAOSA-N
CH$LINK: PUBCHEM CID:6708812

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0009000000-b513f7190147f7ff1e0d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  360.3 0.49 0
  360.4 1.8 1
  360.5 4.11 4
  360.6 7.3 7
  360.7 12.62 12
  360.8 22.98 22
  360.9 40.37 40
  361.0 62.52 62
  361.1 83.25 83
  361.2 96.68 96
  361.3 100.0 99
  361.4 91.93 91
  361.5 71.87 71
  361.6 43.49 43
  361.7 16.47 16
  361.8 0.86 0
//