ACCESSION: MSBNK-RIKEN_NPDepo-NGA00947
RECORD_TITLE: Hydrocortisone acetate; 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$NAME: Hydrocortisone acetate
CH$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$SPLASH: splash10-0a4i-0003900000-baff9d955be4097f21ca
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  308.6 2.07 2
  308.7 3.28 3
  308.8 5.66 5
  308.9 9.69 9
  309.0 14.48 14
  309.1 18.21 18
  309.2 19.59 19
  309.3 18.43 18
  309.4 14.92 14
  309.5 9.68 9
  309.6 4.25 4
  326.6 1.48 1
  326.7 2.73 2
  326.8 5.45 5
  326.9 9.8 9
  327.0 14.69 14
  327.1 18.54 18
  327.2 20.53 20
  327.3 20.36 20
  327.4 17.51 17
  327.5 11.97 11
  327.6 5.51 5
  327.7 0.82 0
  404.3 1.32 1
  404.4 2.85 2
  404.5 5.26 5
  404.6 8.62 8
  404.7 14.37 14
  404.8 25.83 25
  404.9 45.13 45
  405.0 68.97 68
  405.1 89.44 89
  405.2 100.0 99
  405.3 98.57 98
  405.4 85.14 85
  405.5 61.12 61
  405.6 32.51 32
  405.7 9.24 9
  405.8 0.0 0
//