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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02126

Desoxycortone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02126
RECORD_TITLE: Desoxycortone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Pregnanes

CH$NAME: Desoxycortone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C21H30O3
CH$EXACT_MASS: 330.4715
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
CH$IUPAC: InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
CH$LINK: CAS 64-85-7
CH$LINK: CHEMSPIDER 5932
CH$LINK: INCHIKEY ZESRJSPZRDMNHY-YFWFAHHUSA-N
CH$LINK: COMPTOX DTXSID0045254
CH$LINK: PUBCHEM CID:6166

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$SPLASH: splash10-001i-1109000000-a0d1469d8f0d157d8d81
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  96.5 1.73 1
  96.6 3.37 3
  96.7 5.96 5
  96.8 9.62 9
  96.9 13.75 13
  97.0 16.98 16
  97.1 18.23 18
  97.2 17.49 17
  97.3 15.22 15
  97.4 11.58 11
  97.5 6.93 6
  97.6 2.59 2
  108.6 2.28 2
  108.7 3.64 3
  108.8 5.61 5
  108.9 8.02 8
  109.0 10.09 10
  109.1 11.08 11
  109.2 10.78 10
  109.3 9.3 9
  109.4 6.72 6
  109.5 3.56 3
  330.4 0.37 0
  330.5 2.12 2
  330.6 5.53 5
  330.7 11.15 11
  330.8 20.52 20
  330.9 35.64 35
  331.0 56.16 56
  331.1 77.64 77
  331.2 93.8 93
  331.3 100.0 99
  331.4 93.44 93
  331.5 73.13 73
  331.6 43.46 43
  331.7 15.43 15
  331.8 0.16 0
//

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