ACCESSION: MSBNK-RIKEN_NPDepo-NGA00948
RECORD_TITLE: Hydrocortisone acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0a4i-0000900000-8006d0e827103388ca07
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  404.3 0.68 0
  404.4 2.11 2
  404.5 4.66 4
  404.6 8.35 8
  404.7 14.3 14
  404.8 25.39 25
  404.9 43.68 43
  405.0 66.64 66
  405.1 87.3 87
  405.2 99.26 99
  405.3 100.0 99
  405.4 89.06 88
  405.5 67.03 66
  405.6 38.67 38
  405.7 13.5 13
  405.8 0.45 0
//