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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04012

Hydrocortisone acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04012
RECORD_TITLE: Hydrocortisone acetate; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-053r-5029000000-1586496ad17e01e29157
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  58.1 0.16 0
  58.2 1.0 0
  58.3 4.79 4
  58.4 14.83 14
  58.5 29.3 29
  58.6 41.1 41
  58.7 45.87 45
  58.8 49.75 49
  58.9 62.39 62
  59.0 80.64 80
  59.1 87.13 87
  59.2 69.95 69
  59.3 37.87 37
  59.4 11.01 10
  59.5 1.3 1
  124.8 1.27 1
  124.9 2.39 2
  125.0 4.57 4
  125.1 6.71 6
  125.2 7.08 7
  125.3 5.25 5
  125.4 2.71 2
  281.7 1.63 1
  281.8 3.11 3
  281.9 5.82 5
  282.0 8.55 8
  282.1 9.26 9
  282.2 7.2 7
  282.3 3.87 3
  296.3 2.0 1
  296.4 4.0 3
  296.5 6.48 6
  296.6 8.93 8
  296.7 12.23 12
  296.8 17.87 17
  296.9 25.31 25
  297.0 30.95 30
  297.1 30.9 30
  297.2 24.67 24
  297.3 15.55 15
  297.4 7.83 7
  297.5 2.94 2
  300.8 1.11 1
  300.9 2.96 2
  301.0 6.48 6
  301.1 9.23 9
  301.2 8.55 8
  301.3 5.0 4
  301.4 1.71 1
  330.3 1.2 1
  330.4 2.98 2
  330.5 9.89 9
  330.6 21.79 21
  330.7 34.89 34
  330.8 47.42 47
  330.9 61.89 61
  331.0 79.42 79
  331.1 94.7 94
  331.2 99.94 99
  331.3 90.88 90
  331.4 67.7 67
  331.5 36.56 36
  331.6 9.71 9
  331.7 0.07 0
  342.5 0.95 0
  342.6 3.73 3
  342.7 9.24 9
  342.8 14.56 14
  342.9 16.11 16
  343.0 14.36 14
  343.1 12.66 12
  343.2 12.25 12
  343.3 11.56 11
  343.4 8.62 8
  343.5 5.32 5
  343.6 2.65 2
//

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