ACCESSION: MSBNK-RIKEN_NPDepo-NGA01740
RECORD_TITLE: Progesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-052b-9800000000-bc4fc4107f25654dcb80
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  80.8 2.89 2
  80.9 4.29 4
  81.0 5.54 5
  81.1 6.28 6
  81.2 6.35 6
  81.3 5.66 5
  81.4 4.16 4
  81.5 2.22 2
  96.2 0.7 0
  96.3 2.03 2
  96.4 5.03 5
  96.5 10.38 10
  96.6 19.6 19
  96.7 34.83 34
  96.8 56.06 56
  96.9 78.39 78
  97.0 94.45 94
  97.1 100.0 99
  97.2 95.27 95
  97.3 81.35 81
  97.4 59.03 58
  97.5 32.56 32
  97.6 10.32 10
  97.7 0.12 0
  108.3 1.88 1
  108.4 4.26 4
  108.5 8.68 8
  108.6 16.3 16
  108.7 29.39 29
  108.8 49.32 49
  108.9 72.4 72
  109.0 90.11 90
  109.1 96.12 96
  109.2 90.93 90
  109.3 77.7 77
  109.4 57.6 57
  109.5 32.98 32
  109.6 11.02 11
  109.7 0.03 0
  122.7 2.66 2
  122.8 4.03 4
  122.9 5.76 5
  123.0 7.51 7
  123.1 8.76 8
  123.2 9.1 9
  123.3 8.33 8
  123.4 6.4 6
  123.5 3.69 3
//