ACCESSION: MSBNK-RIKEN_NPDepo-NGA02127
RECORD_TITLE: Desoxycortone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-001j-8609000000-37787687f819729eddb6
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  96.3 0.93 0
  96.4 3.62 3
  96.5 9.06 9
  96.6 18.13 18
  96.7 31.87 31
  96.8 49.94 49
  96.9 68.59 68
  97.0 81.93 81
  97.1 86.26 86
  97.2 82.21 82
  97.3 71.56 71
  97.4 54.5 54
  97.5 32.62 32
  97.6 12.08 12
  97.7 0.66 0
  108.3 0.81 0
  108.4 2.4 2
  108.5 5.97 5
  108.6 12.24 12
  108.7 21.65 21
  108.8 33.9 33
  108.9 46.78 46
  109.0 56.15 56
  109.1 59.06 59
  109.2 55.99 55
  109.3 48.48 48
  109.4 36.61 36
  109.5 21.37 21
  109.6 7.32 7
  109.7 0.06 0
  122.7 2.35 2
  122.8 3.6 3
  122.9 4.94 4
  123.0 6.12 6
  123.1 6.75 6
  123.2 6.52 6
  123.3 5.36 5
  123.4 3.59 3
  294.8 2.05 2
  294.9 3.35 3
  295.0 4.83 4
  295.1 6.24 6
  295.2 7.29 7
  295.3 7.66 7
  295.4 7.0 6
  295.5 5.22 5
  295.6 2.83 2
  312.8 2.02 2
  312.9 3.07 3
  313.0 4.41 4
  313.1 5.78 5
  313.2 6.69 6
  313.3 6.74 6
  313.4 5.92 5
  313.5 4.44 4
  313.6 2.57 2
  330.4 1.13 1
  330.5 3.07 3
  330.6 6.7 6
  330.7 12.66 12
  330.8 22.11 22
  330.9 36.33 36
  331.0 55.09 55
  331.1 75.42 75
  331.2 92.26 92
  331.3 100.0 99
  331.4 93.63 93
  331.5 71.66 71
  331.6 40.39 40
  331.7 12.52 12
  331.8 0.0 0
//