ACCESSION: MSBNK-RIKEN_NPDepo-NGA00755
RECORD_TITLE: Cortisone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0309000000-e01b428f5a56223a478c
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  162.4 1.39 1
  162.5 2.68 2
  162.6 4.76 4
  162.7 8.6 8
  162.8 15.52 15
  162.9 25.3 25
  163.0 34.95 34
  163.1 40.74 40
  163.2 41.47 41
  163.3 38.02 37
  163.4 30.8 30
  163.5 20.13 20
  163.6 8.78 8
  163.7 0.95 0
  342.9 2.76 2
  343.0 4.07 4
  343.1 5.3 5
  343.2 6.21 6
  343.3 6.45 6
  343.4 5.61 5
  343.5 3.73 3
  360.3 0.67 0
  360.4 2.26 2
  360.5 4.67 4
  360.6 7.55 7
  360.7 12.17 12
  360.8 21.78 21
  360.9 38.9 38
  361.0 61.57 61
  361.1 83.28 83
  361.2 97.31 97
  361.3 100.0 99
  361.4 89.93 89
  361.5 67.48 67
  361.6 38.01 37
  361.7 12.11 12
  361.8 0.07 0
//