ACCESSION: MSBNK-RIKEN_NPDepo-NGA00754
RECORD_TITLE: Cortisone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03di-0009000000-b3a3cefed80d292bd307
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  162.7 1.72 1
  162.8 3.15 3
  162.9 5.01 5
  163.0 6.76 6
  163.1 7.87 7
  163.2 8.17 8
  163.3 7.68 7
  163.4 6.27 6
  163.5 4.04 4
  163.6 1.68 1
  360.3 0.52 0
  360.4 1.9 1
  360.5 4.25 4
  360.6 7.56 7
  360.7 13.07 13
  360.8 23.58 23
  360.9 41.17 41
  361.0 63.82 63
  361.1 85.01 84
  361.2 98.02 97
  361.3 100.0 99
  361.4 90.63 90
  361.5 70.01 69
  361.6 41.65 41
  361.7 14.98 14
  361.8 0.25 0
//