ACCESSION: MSBNK-RIKEN_NPDepo-NGA01739
RECORD_TITLE: Progesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Pregnanes

CH$NAME: Progesterone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.4721
CH$SMILES: CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O2/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/h12,16-19H,4-11H2,1-3H3/t16?,17?,18?,19?,20-,21+/m0/s1
CH$LINK: CAS 57-83-0
CH$LINK: CHEMSPIDER 5773
CH$LINK: INCHIKEY RJKFOVLPORLFTN-KKINBUFLSA-N
CH$LINK: PUBCHEM CID:44135692

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$SPLASH: splash10-00kb-9736000000-eb1b9d7080eba4b06177
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  96.2 0.75 0
  96.3 1.98 1
  96.4 5.22 5
  96.5 11.63 11
  96.6 22.31 22
  96.7 38.09 38
  96.8 58.41 58
  96.9 79.48 79
  97.0 94.92 94
  97.1 100.0 99
  97.2 94.68 94
  97.3 81.07 80
  97.4 60.28 60
  97.5 34.96 34
  97.6 12.21 12
  97.7 0.17 0
  108.3 1.32 1
  108.4 3.47 3
  108.5 7.69 7
  108.6 15.03 15
  108.7 26.95 26
  108.8 43.25 43
  108.9 60.14 60
  109.0 72.28 72
  109.1 76.84 76
  109.2 73.83 73
  109.3 63.28 63
  109.4 45.55 45
  109.5 24.65 24
  109.6 7.63 7
  109.7 0.35 0
  122.6 1.63 1
  122.7 3.06 3
  122.8 4.82 4
  122.9 6.34 6
  123.0 7.22 7
  123.1 7.46 7
  123.2 7.19 7
  123.3 6.34 6
  123.4 4.79 4
  123.5 2.76 2
  214.9 2.69 2
  215.0 4.03 4
  215.1 5.23 5
  215.2 5.83 5
  215.3 5.54 5
  215.4 4.35 4
  215.5 2.6 2
  254.8 1.65 1
  254.9 3.1 3
  255.0 4.61 4
  255.1 5.6 5
  255.2 5.95 5
  255.3 5.89 5
  255.4 5.32 5
  255.5 3.98 3
  255.6 2.11 2
  278.7 1.32 1
  278.8 2.59 2
  278.9 4.33 4
  279.0 5.95 5
  279.1 7.03 7
  279.2 7.56 7
  279.3 7.51 7
  279.4 6.55 6
  279.5 4.5 4
  279.6 2.02 2
  296.6 1.18 1
  296.7 2.3 2
  296.8 4.34 4
  296.9 7.76 7
  297.0 12.26 12
  297.1 16.49 16
  297.2 18.98 18
  297.3 19.16 19
  297.4 17.11 17
  297.5 12.95 12
  297.6 7.4 7
  297.7 2.39 2
  314.4 0.71 0
  314.5 2.3 2
  314.6 5.6 5
  314.7 10.69 10
  314.8 18.34 18
  314.9 29.91 29
  315.0 45.43 45
  315.1 62.07 62
  315.2 75.45 75
  315.3 81.63 81
  315.4 77.36 77
  315.5 61.14 61
  315.6 36.64 36
  315.7 13.24 13
  315.8 0.16 0
//