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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02725

3-Hydroxypregn-16-en-20-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02725
RECORD_TITLE: 3-Hydroxypregn-16-en-20-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-01ot-0790000000-5f7c90b90ddba59d234a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  160.2 1.55 1
  160.3 5.18 5
  160.4 11.22 11
  160.5 19.59 19
  160.6 29.43 29
  160.7 39.32 39
  160.8 48.25 48
  160.9 57.27 57
  161.0 68.36 68
  161.1 80.64 80
  161.2 87.79 87
  161.3 80.86 80
  161.4 57.12 57
  161.5 26.29 26
  161.6 4.67 4
  296.4 1.61 1
  296.5 5.14 5
  296.6 14.1 14
  296.7 30.17 30
  296.8 51.21 51
  296.9 71.31 71
  297.0 85.91 85
  297.1 95.02 94
  297.2 99.93 99
  297.3 98.21 98
  297.4 84.35 84
  297.5 57.28 57
  297.6 26.19 26
  297.7 4.63 4
//

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