ACCESSION: MSBNK-RIKEN_NPDepo-NGA02125
RECORD_TITLE: Desoxycortone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-001i-0009000000-3ba8b5d0fab39f345e7c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  330.4 0.31 0
  330.5 2.18 2
  330.6 6.25 6
  330.7 12.75 12
  330.8 22.8 22
  330.9 38.16 38
  331.0 58.44 58
  331.1 79.22 79
  331.2 94.49 94
  331.3 100.0 99
  331.4 93.14 93
  331.5 72.84 72
  331.6 43.4 43
  331.7 15.64 15
  331.8 0.34 0
//