ACCESSION: MSBNK-RIKEN_NPDepo-NGA02727
RECORD_TITLE: 3-Hydroxypregn-16-en-20-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-4910000000-a6b6c3e86ebdd53e98f7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  80.4 4.07 4
  80.5 7.15 7
  80.6 12.88 12
  80.7 21.61 21
  80.8 30.86 30
  80.9 35.31 35
  81.0 32.69 32
  81.1 27.15 27
  81.2 23.26 23
  81.3 19.95 19
  81.4 14.41 14
  81.5 7.94 7
  81.6 3.84 3
  160.2 3.58 3
  160.3 5.42 5
  160.4 8.06 8
  160.5 10.96 10
  160.6 16.29 16
  160.7 29.77 29
  160.8 53.88 53
  160.9 80.69 80
  161.0 95.81 95
  161.1 90.52 90
  161.2 68.04 67
  161.3 39.46 39
  161.4 17.13 17
  161.5 3.56 3
  296.2 2.29 2
  296.3 4.31 4
  296.4 9.72 9
  296.5 15.72 15
  296.6 16.98 16
  296.7 12.66 12
//