ACCESSION: MSBNK-RIKEN_NPDepo-NGA00756
RECORD_TITLE: Cortisone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0900000000-2f5c35140836a460a981
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
  104.6 2.19 2
  104.7 3.28 3
  104.8 4.98 4
  104.9 7.08 7
  105.0 8.94 8
  105.1 9.92 9
  105.2 9.79 9
  105.3 8.61 8
  105.4 6.46 6
  105.5 3.72 3
  106.7 2.79 2
  106.8 4.17 4
  106.9 5.79 5
  107.0 7.18 7
  107.1 7.93 7
  107.2 7.84 7
  107.3 6.84 6
  107.4 4.98 4
  107.5 2.71 2
  118.7 2.3 2
  118.8 3.54 3
  118.9 4.78 4
  119.0 5.68 5
  119.1 6.06 6
  119.2 5.95 5
  119.3 5.26 5
  119.4 3.85 3
  120.4 1.73 1
  120.5 3.02 3
  120.6 4.74 4
  120.7 7.73 7
  120.8 12.8 12
  120.9 19.19 19
  121.0 24.26 24
  121.1 25.92 25
  121.2 24.44 24
  121.3 21.04 21
  121.4 15.93 15
  121.5 9.27 9
  121.6 3.01 3
  134.6 1.88 1
  134.7 3.29 3
  134.8 5.62 5
  134.9 8.46 8
  135.0 10.65 10
  135.1 11.34 11
  135.2 10.81 10
  135.3 9.66 9
  135.4 7.76 7
  135.5 4.89 4
  135.6 1.86 1
  144.6 1.56 1
  144.7 3.23 3
  144.8 6.42 6
  144.9 10.26 10
  145.0 13.23 13
  145.1 14.47 14
  145.2 14.19 14
  145.3 12.81 12
  145.4 10.19 10
  145.5 6.42 6
  145.6 2.59 2
  146.7 2.82 2
  146.8 4.47 4
  146.9 6.49 6
  147.0 8.14 8
  147.1 8.97 8
  147.2 9.01 9
  147.3 8.28 8
  147.4 6.5 6
  147.5 3.84 3
  158.8 2.77 2
  158.9 4.4 4
  159.0 6.09 6
  159.1 7.22 7
  159.2 7.46 7
  159.3 6.78 6
  159.4 5.21 5
  159.5 3.04 3
  160.8 3.23 3
  160.9 4.92 4
  161.0 6.7 6
  161.1 7.86 7
  161.2 8.03 8
  161.3 7.2 7
  161.4 5.5 5
  161.5 3.29 3
  162.3 1.81 1
  162.4 3.89 3
  162.5 6.98 6
  162.6 11.42 11
  162.7 20.23 20
  162.8 37.07 37
  162.9 60.56 60
  163.0 82.9 82
  163.1 96.53 96
  163.2 100.0 99
  163.3 94.85 94
  163.4 80.08 79
  163.5 55.04 54
  163.6 26.18 26
  163.7 4.69 4
  170.7 1.85 1
  170.8 3.19 3
  170.9 4.77 4
  171.0 6.21 6
  171.1 7.16 7
  171.2 7.42 7
  171.3 6.74 6
  171.4 5.01 5
  171.5 2.69 2
  182.8 1.83 1
  182.9 3.25 3
  183.0 4.6 4
  183.1 5.14 5
  183.2 4.8 4
  183.3 4.01 4
  183.4 3.11 3
  183.5 2.09 2
  183.6 1.05 1
  183.7 0.35 0
  183.8 0.15 0
  183.9 0.23 0
  184.0 0.28 0
  184.1 0.27 0
  184.2 0.27 0
  184.3 0.33 0
  184.4 0.43 0
  184.5 0.58 0
  184.6 0.82 0
  184.7 1.25 1
  184.8 1.99 1
  184.9 2.98 2
  185.0 3.99 3
  185.1 4.73 4
  185.2 5.04 5
  185.3 4.84 4
  185.4 3.98 3
  185.5 2.51 2
  188.8 2.35 2
  188.9 3.87 3
  189.0 5.4 5
  189.1 6.37 6
  189.2 6.49 6
  189.3 5.69 5
  189.4 4.09 4
  189.5 2.14 2
  238.8 2.01 2
  238.9 3.56 3
  239.0 5.16 5
  239.1 6.26 6
  239.2 6.56 6
  239.3 6.13 6
  239.4 5.06 5
  239.5 3.39 3
  240.8 2.17 2
  240.9 4.01 4
  241.0 6.01 6
  241.1 7.23 7
  241.2 7.41 7
  241.3 6.94 6
  241.4 5.94 5
  241.5 4.23 4
  266.8 2.14 2
  266.9 3.64 3
  267.0 5.37 5
  267.1 6.72 6
  267.2 7.21 7
  267.3 6.69 6
  267.4 5.35 5
  267.5 3.53 3
  298.8 1.61 1
  298.9 2.95 2
  299.0 4.21 4
  299.1 5.19 5
  299.2 6.08 6
  299.3 6.67 6
  299.4 6.14 6
  299.5 4.2 4
  360.8 2.29 2
  360.9 3.82 3
  361.0 5.44 5
  361.1 6.71 6
  361.2 7.47 7
  361.3 7.76 7
  361.4 7.33 7
  361.5 5.75 5
  361.6 3.21 3
//