ACCESSION: MSBNK-RIKEN_NPDepo-NGA00946
RECORD_TITLE: Hydrocortisone acetate; 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$NAME: Hydrocortisone acetate
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₃H₃₂O₆
CH$EXACT_MASS: 404.5079
CH$SMILES: CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C
CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18?,20?,21-,22-,23-/m0/s1
CH$LINK: CAS 50-03-3
CH$LINK: CHEMSPIDER 5542 92194
CH$LINK: INCHIKEY ALEXXDVDDISNDU-IEVVGEFUSA-N
CH$LINK: PUBCHEM CID:24944334

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$SPLASH: splash10-0a4i-0589400000-3fb2f2b86b20d269ea61
PK$NUM_PEAK: 359
PK$PEAK: m/z int. rel.int.
  96.7 2.28 2
  96.8 3.72 3
  96.9 5.95 5
  97.0 8.21 8
  97.1 9.36 9
  97.2 8.72 8
  97.3 6.52 6
  97.4 3.68 3
  100.5 2.68 2
  100.6 3.65 3
  100.7 4.52 4
  100.8 5.71 5
  100.9 7.54 7
  101.0 9.46 9
  101.1 10.29 10
  101.2 9.22 9
  101.3 6.46 6
  101.4 3.15 3
  108.7 1.71 1
  108.8 3.12 3
  108.9 4.33 4
  109.0 4.77 4
  109.1 4.35 4
  109.2 3.37 3
  118.6 1.93 1
  118.7 3.73 3
  118.8 6.06 6
  118.9 8.14 8
  119.0 9.04 9
  119.1 8.55 8
  119.2 7.37 7
  119.3 6.06 6
  119.4 4.49 4
  119.5 2.56 2
  120.4 1.34 1
  120.5 2.93 2
  120.6 5.36 5
  120.7 8.6 8
  120.8 12.3 12
  120.9 15.46 15
  121.0 17.0 16
  121.1 16.89 16
  121.2 15.65 15
  121.3 13.15 13
  121.4 9.0 8
  121.5 4.19 4
  121.6 0.81 0
  122.7 1.82 1
  122.8 3.21 3
  122.9 4.64 4
  123.0 5.63 5
  123.1 5.9 5
  123.2 5.35 5
  123.3 4.01 4
  123.4 2.22 2
  134.7 2.83 2
  134.8 4.35 4
  134.9 5.93 5
  135.0 6.86 6
  135.1 6.79 6
  135.2 5.89 5
  135.3 4.55 4
  135.4 3.06 3
  146.7 2.85 2
  146.8 4.09 4
  146.9 5.55 5
  147.0 6.96 6
  147.1 7.83 7
  147.2 7.59 7
  147.3 6.01 6
  147.4 3.6 3
  158.7 2.65 2
  158.8 3.93 3
  158.9 5.29 5
  159.0 6.39 6
  159.1 6.96 6
  159.2 6.87 6
  159.3 6.09 6
  159.4 4.6 4
  159.5 2.67 2
  162.7 2.17 2
  162.8 3.86 3
  162.9 5.55 5
  163.0 6.81 6
  163.1 7.4 7
  163.2 7.09 7
  163.3 5.67 5
  163.4 3.4 3
  168.7 2.19 2
  168.8 3.67 3
  168.9 5.11 5
  169.0 5.87 5
  169.1 5.77 5
  169.2 5.13 5
  169.3 4.19 4
  169.4 2.9 2
  170.7 1.8 1
  170.8 3.54 3
  170.9 5.62 5
  171.0 7.2 7
  171.1 7.63 7
  171.2 6.83 6
  171.3 5.23 5
  171.4 3.33 3
  172.6 1.41 1
  172.7 2.66 2
  172.8 4.42 4
  172.9 6.55 6
  173.0 8.47 8
  173.1 9.36 9
  173.2 8.68 8
  173.3 6.63 6
  173.4 4.01 4
  173.5 1.76 1
  184.7 2.72 2
  184.8 4.04 4
  184.9 5.64 5
  185.0 7.21 7
  185.1 8.45 8
  185.2 8.94 8
  185.3 8.16 8
  185.4 5.9 5
  185.5 2.94 2
  186.6 2.57 2
  186.7 4.55 4
  186.8 7.48 7
  186.9 10.52 10
  187.0 12.91 12
  187.1 14.31 14
  187.2 14.37 14
  187.3 12.58 12
  187.4 8.96 8
  187.5 4.66 4
  187.6 1.33 1
  200.8 2.88 2
  200.9 4.24 4
  201.0 5.42 5
  201.1 6.18 6
  201.2 6.54 6
  201.3 6.23 6
  201.4 4.78 4
  201.5 2.51 2
  208.8 1.93 1
  208.9 3.29 3
  209.0 4.84 4
  209.1 5.87 5
  209.2 5.92 5
  209.3 5.03 5
  209.4 3.53 3
  212.7 2.07 2
  212.8 3.42 3
  212.9 4.95 4
  213.0 6.31 6
  213.1 7.04 7
  213.2 6.81 6
  213.3 5.58 5
  213.4 3.65 3
  222.8 1.91 1
  222.9 3.63 3
  223.0 5.76 5
  223.1 7.49 7
  223.2 8.18 8
  223.3 7.65 7
  223.4 5.95 5
  223.5 3.52 3
  224.7 1.97 1
  224.8 3.18 3
  224.9 4.91 4
  225.0 6.65 6
  225.1 7.73 7
  225.2 7.81 7
  225.3 6.86 6
  225.4 4.99 4
  225.5 2.69 2
  226.8 1.64 1
  226.9 3.14 3
  227.0 5.5 5
  227.1 7.59 7
  227.2 8.12 8
  227.3 6.7 6
  227.4 4.15 4
  227.5 1.71 1
  238.6 1.67 1
  238.7 2.97 2
  238.8 5.7 5
  238.9 9.77 9
  239.0 14.0 13
  239.1 16.77 16
  239.2 17.08 17
  239.3 14.81 14
  239.4 10.48 10
  239.5 5.37 5
  239.6 1.37 1
  240.4 1.96 1
  240.5 3.32 3
  240.6 4.87 4
  240.7 7.11 7
  240.8 11.29 11
  240.9 17.72 17
  241.0 24.44 24
  241.1 28.75 28
  241.2 29.52 29
  241.3 27.01 26
  241.4 21.35 21
  241.5 13.14 13
  241.6 4.99 4
  241.7 0.19 0
  248.7 2.07 2
  248.8 3.27 3
  248.9 4.55 4
  249.0 5.62 5
  249.1 6.33 6
  249.2 6.62 6
  249.3 6.26 6
  249.4 4.99 4
  249.5 3.03 3
  250.8 3.66 3
  250.9 5.25 5
  251.0 7.14 7
  251.1 8.17 8
  251.2 7.82 7
  251.3 6.46 6
  251.4 4.58 4
  251.5 2.53 2
  262.8 2.33 2
  262.9 4.31 4
  263.0 6.16 6
  263.1 7.13 7
  263.2 6.93 6
  263.3 5.66 5
  263.4 3.63 3
  266.6 3.02 3
  266.7 4.9 4
  266.8 8.25 8
  266.9 13.38 13
  267.0 19.65 19
  267.1 25.14 25
  267.2 27.28 27
  267.3 24.33 24
  267.4 16.9 16
  267.5 8.16 8
  267.6 1.75 1
  268.7 1.52 1
  268.8 3.03 3
  268.9 5.45 5
  269.0 7.88 7
  269.1 9.25 9
  269.2 9.18 9
  269.3 7.89 7
  269.4 5.83 5
  269.5 3.5 3
  280.4 1.48 1
  280.5 2.71 2
  280.6 4.32 4
  280.7 6.53 6
  280.8 9.54 9
  280.9 13.34 13
  281.0 17.34 17
  281.1 20.49 20
  281.2 21.75 21
  281.3 20.43 20
  281.4 16.31 16
  281.5 10.14 10
  281.6 3.99 3
  290.6 1.38 1
  290.7 2.94 2
  290.8 6.79 6
  290.9 12.79 12
  291.0 19.12 19
  291.1 23.28 23
  291.2 23.61 23
  291.3 20.0 19
  291.4 13.71 13
  291.5 6.89 6
  291.6 1.76 1
  298.8 2.32 2
  298.9 4.11 4
  299.0 6.39 6
  299.1 8.66 8
  299.2 10.1 10
  299.3 9.71 9
  299.4 7.17 7
  299.5 3.62 3
  308.3 1.18 1
  308.4 3.01 3
  308.5 5.37 5
  308.6 8.13 8
  308.7 13.26 13
  308.8 24.45 24
  308.9 43.38 43
  309.0 65.98 65
  309.1 83.93 83
  309.2 90.82 90
  309.3 85.64 85
  309.4 70.37 70
  309.5 47.81 47
  309.6 23.36 23
  309.7 4.93 4
  309.8 0.0 0
  326.3 0.61 0
  326.4 2.3 2
  326.5 5.0 4
  326.6 8.44 8
  326.7 13.9 13
  326.8 24.38 24
  326.9 41.25 41
  327.0 61.17 61
  327.1 77.58 77
  327.2 85.34 85
  327.3 82.64 82
  327.4 69.42 69
  327.5 47.54 47
  327.6 23.11 23
  327.7 4.76 4
  327.8 0.0 0
  344.5 1.69 1
  344.6 2.79 2
  344.7 4.03 4
  344.8 5.68 5
  344.9 8.36 8
  345.0 12.31 12
  345.1 16.67 16
  345.2 19.75 19
  345.3 19.9 19
  345.4 16.35 16
  345.5 10.07 10
  345.6 3.72 3
  368.8 2.53 2
  368.9 4.35 4
  369.0 6.89 6
  369.1 9.29 9
  369.2 10.54 10
  369.3 10.12 10
  369.4 8.12 8
  369.5 5.12 5
  369.6 2.16 2
  386.8 2.02 2
  386.9 3.85 3
  387.0 5.81 5
  387.1 7.04 7
  387.2 6.89 6
  387.3 5.43 5
  387.4 3.37 3
  404.3 1.15 1
  404.4 3.27 3
  404.5 6.66 6
  404.6 11.02 11
  404.7 16.87 16
  404.8 26.44 26
  404.9 42.06 42
  405.0 62.6 62
  405.1 82.59 82
  405.2 96.08 95
  405.3 100.0 99
  405.4 92.64 92
  405.5 72.8 72
  405.6 43.99 43
  405.7 16.46 16
  405.8 1.01 1
//