ACCESSION: MSBNK-RIKEN_NPDepo-NGA02128
RECORD_TITLE: Desoxycortone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4j-8900000000-97eb56d485bc8393d4c0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  96.2 0.94 0
  96.3 2.54 2
  96.4 6.06 6
  96.5 12.25 12
  96.6 22.24 22
  96.7 37.07 37
  96.8 56.24 56
  96.9 76.15 76
  97.0 91.0 90
  97.1 96.41 96
  97.2 92.14 92
  97.3 79.74 79
  97.4 59.84 59
  97.5 34.84 34
  97.6 12.05 12
  97.7 0.27 0
  108.3 1.17 1
  108.4 3.44 3
  108.5 8.13 8
  108.6 15.79 15
  108.7 27.78 27
  108.8 46.15 46
  108.9 69.61 69
  109.0 90.53 90
  109.1 100.0 99
  109.2 95.59 95
  109.3 80.7 80
  109.4 58.74 58
  109.5 33.23 33
  109.6 10.98 10
  109.7 0.12 0
  122.7 2.65 2
  122.8 4.1 4
  122.9 6.21 6
  123.0 8.43 8
  123.1 9.71 9
  123.2 9.49 9
  123.3 7.93 7
  123.4 5.5 5
  123.5 2.83 2
//