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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02726

3-Hydroxypregn-16-en-20-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02726
RECORD_TITLE: 3-Hydroxypregn-16-en-20-one; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03di-0930000000-20f38028a1a64f11080f
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  80.9 4.06 4
  81.0 5.97 5
  81.1 8.11 8
  81.2 8.81 8
  81.3 7.3 7
  81.4 4.71 4
  136.5 2.61 2
  136.6 4.1 4
  136.7 6.86 6
  136.8 9.61 9
  136.9 10.4 10
  137.0 8.66 8
  137.1 6.07 6
  160.1 1.33 1
  160.2 3.48 3
  160.3 10.3 10
  160.4 18.48 18
  160.5 25.66 25
  160.6 36.83 36
  160.7 57.45 57
  160.8 81.49 81
  160.9 96.62 96
  161.0 99.86 99
  161.1 95.95 95
  161.2 83.61 83
  161.3 58.15 58
  161.4 26.21 26
  161.5 3.72 3
  296.5 0.94 0
  296.6 2.31 2
  296.7 8.39 8
  296.8 20.42 20
  296.9 35.48 35
  297.0 49.81 49
  297.1 58.53 58
  297.2 56.68 56
  297.3 43.79 43
  297.4 26.39 26
  297.5 12.73 12
  297.6 5.0 4
//

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