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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04011

Hydrocortisone acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04011
RECORD_TITLE: Hydrocortisone acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-053r-5009000000-04f13e1eacc9aa2b422b
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  58.1 1.44 1
  58.2 4.15 4
  58.3 8.93 8
  58.4 14.72 14
  58.5 21.51 21
  58.6 31.1 31
  58.7 45.55 45
  58.8 64.43 64
  58.9 82.88 82
  59.0 92.43 92
  59.1 85.89 85
  59.2 63.56 63
  59.3 35.09 35
  59.4 11.19 11
  59.5 0.76 0
  300.7 1.76 1
  300.8 3.36 3
  300.9 6.11 6
  301.0 8.26 8
  301.1 7.87 7
  301.2 5.08 5
  330.4 0.0 0
  330.5 0.9 0
  330.6 8.83 8
  330.7 30.14 30
  330.8 59.74 59
  330.9 84.34 84
  331.0 95.13 95
  331.1 97.32 97
  331.2 99.97 99
  331.3 99.92 99
  331.4 84.89 84
  331.5 52.72 52
  331.6 18.38 18
  331.7 0.05 0
  342.7 4.19 4
  342.8 5.8 5
  342.9 12.1 12
  343.0 22.33 22
  343.1 30.89 30
  343.2 31.16 31
  343.3 22.12 22
  343.4 9.83 9
  343.5 1.47 1
//

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