ACCESSION: MSBNK-RIKEN_NPDepo-NGA04009
RECORD_TITLE: Hydrocortisone acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-2003900000-cf53fec7637d095a7707
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  58.3 0.42 0
  58.4 2.02 2
  58.5 5.87 5
  58.6 13.93 13
  58.7 25.06 25
  58.8 36.37 36
  58.9 44.59 44
  59.0 47.51 47
  59.1 43.42 43
  59.2 31.88 31
  59.3 16.49 16
  59.4 4.04 4
  100.6 1.57 1
  100.7 2.8 2
  100.8 4.14 4
  100.9 5.11 5
  101.0 5.54 5
  101.1 5.36 5
  101.2 4.37 4
  101.3 2.64 2
  330.2 1.47 1
  330.3 3.11 3
  330.4 4.88 4
  330.5 6.45 6
  330.6 8.09 8
  330.7 10.44 10
  330.8 14.34 14
  330.9 19.72 19
  331.0 24.62 24
  331.1 26.7 26
  331.2 25.53 25
  331.3 21.89 21
  331.4 15.94 15
  331.5 8.4 8
  331.6 2.05 2
  342.5 1.8 1
  342.6 3.45 3
  342.7 6.01 6
  342.8 8.69 8
  342.9 10.13 10
  343.0 9.77 9
  343.1 8.77 8
  343.2 8.74 8
  343.3 9.76 9
  343.4 10.22 10
  343.5 8.63 8
  343.6 5.3 5
  343.7 1.98 1
  372.6 3.13 3
  372.7 3.79 3
  372.8 6.74 6
  372.9 12.72 12
  373.0 19.19 19
  373.1 21.59 21
  373.2 17.98 17
  373.3 11.14 11
  373.4 5.24 5
  373.5 1.88 1
  384.5 1.19 1
  384.6 2.6 2
  384.7 4.9 4
  384.8 6.86 6
  384.9 7.47 7
  385.0 7.05 7
  385.1 6.54 6
  385.2 5.85 5
  385.3 4.22 4
  385.4 1.94 1
  402.3 0.34 0
  402.4 1.23 1
  402.5 6.02 6
  402.6 14.28 14
  402.7 24.09 24
  402.8 35.08 35
  402.9 49.24 49
  403.0 66.89 66
  403.1 84.57 84
  403.2 97.33 97
  403.3 99.98 99
  403.4 87.38 87
  403.5 59.59 59
  403.6 26.94 26
  403.7 4.37 4
  403.8 0.0 0
  448.3 1.31 1
  448.4 2.52 2
  448.5 6.03 6
  448.6 13.79 13
  448.7 25.46 25
  448.8 37.05 37
  448.9 43.84 43
  449.0 45.18 45
  449.1 44.91 44
  449.2 45.93 45
  449.3 45.66 45
  449.4 39.03 38
  449.5 25.61 25
  449.6 11.21 11
  449.7 2.0 1
//