ACCESSION: MSBNK-RIKEN_NPDepo-NGA02728
RECORD_TITLE: 3-Hydroxypregn-16-en-20-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Pregnanes

CH$NAME: 3-Hydroxypregn-16-en-20-one
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₃₂O₂
CH$EXACT_MASS: 316.488
CH$SMILES: CC(=O)C1=CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3/t14-,15+,16?,18?,19?,20-,21+/m0/s1
CH$LINK: CAS 566-59-6
CH$LINK: CHEMSPIDER 467862
CH$LINK: INCHIKEY SFXPZLCQRZASKK-WILRCWBJSA-N

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+Na]+

PK$SPLASH: splash10-001i-9000000000-f2558513e0271e9f9989
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  80.4 1.67 1
  80.5 4.4 4
  80.6 11.77 11
  80.7 28.72 28
  80.8 55.98 55
  80.9 81.65 81
  81.0 88.01 87
  81.1 71.56 71
  81.2 47.54 47
  81.3 30.38 30
  81.4 19.79 19
  81.5 10.34 10
  81.6 2.88 2
  136.9 1.96 1
  137.0 3.81 3
  137.1 7.27 7
  137.2 9.29 9
  137.3 7.79 7
  137.4 4.57 4
//