ACCESSION: MSBNK-RIKEN_NPDepo-NGA04010
RECORD_TITLE: Hydrocortisone acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-053r-4009300000-9bae1e0dc91438b13289
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  58.1 4.31 4
  58.2 5.12 5
  58.3 5.81 5
  58.4 8.02 8
  58.5 12.51 12
  58.6 19.37 19
  58.7 30.79 30
  58.8 51.54 51
  58.9 79.06 78
  59.0 99.96 99
  59.1 98.57 98
  59.2 72.08 72
  59.3 34.96 34
  59.4 6.88 6
  59.5 0.0 0
  296.8 1.62 1
  296.9 3.09 3
  297.0 5.04 5
  297.1 6.6 6
  297.2 6.41 6
  297.3 4.2 4
  300.7 0.62 0
  300.8 2.37 2
  300.9 5.83 5
  301.0 9.08 9
  301.1 9.46 9
  301.2 6.56 6
  301.3 2.76 2
  330.3 1.13 1
  330.4 3.56 3
  330.5 8.76 8
  330.6 18.66 18
  330.7 34.65 34
  330.8 55.01 54
  330.9 74.62 74
  331.0 87.8 87
  331.1 91.52 91
  331.2 87.23 87
  331.3 78.44 78
  331.4 65.4 65
  331.5 45.56 45
  331.6 21.59 21
  331.7 4.02 4
  342.4 1.82 1
  342.5 4.53 4
  342.6 7.54 7
  342.7 10.14 10
  342.8 14.41 14
  342.9 22.83 22
  343.0 33.19 33
  343.1 39.17 39
  343.2 36.67 36
  343.3 27.31 27
  343.4 15.79 15
  343.5 6.46 6
  343.6 1.47 1
  372.4 1.1 1
  372.5 2.36 2
  372.6 5.87 5
  372.7 14.8 14
  372.8 25.73 25
  372.9 31.88 31
  373.0 29.5 29
  373.1 21.95 21
  373.2 14.79 14
  373.3 9.87 9
  373.4 6.11 6
  373.5 3.23 3
  402.4 0.12 0
  402.5 1.27 1
  402.6 7.9 7
  402.7 22.14 22
  402.8 41.12 41
  402.9 57.76 57
  403.0 66.77 66
  403.1 67.09 67
  403.2 59.37 59
  403.3 44.95 44
  403.4 27.7 27
  403.5 14.35 14
  403.6 5.95 5
  403.7 0.55 0
  448.5 0.63 0
  448.6 2.17 2
  448.7 5.57 5
  448.8 9.56 9
  448.9 11.28 11
//