ACCESSION: MSBNK-BAFG-CSL2311107559
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Progesterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.2246
CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$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: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.796 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9300000000-25ebafc4574651fbf67c
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  43.0275 11 288
  43.0531 0.4 10
  51.0277 1 26
  53.0441 2.6 68
  55.0236 4.4 115
  55.0602 2.9 76
  57.0384 0.8 20
  65.0427 6 157
  66.0493 0.7 18
  67.0585 8.4 220
  69.0397 0.7 18
  69.0726 2.6 68
  71.0536 0.4 10
  77.0423 26.2 686
  79.0572 38.1 999
  80.0658 0.4 10
  81.0345 1.3 34
  81.0723 15.7 411
  82.0452 0.7 18
  83.0508 1.6 41
  83.0642 0.5 13
  91.056 18.7 490
  93.0722 2.9 76
  94.041 1.7 44
  95.0518 0.7 18
  95.0862 2.6 68
  97.0657 28.1 736
  103.0537 2.4 62
  105.0692 6.4 167
  107.0484 1.7 44
  107.0852 0.5 13
  108.0565 0.9 23
  109.0652 22.4 587
  109.1044 0.4 10
  115.0537 4.4 115
  116.0631 1.2 31
  117.0703 2 52
  119.0844 2.1 55
  121.0636 0.8 20
  123.0794 2.4 62
  127.0527 0.9 23
  128.0615 4.8 125
  129.0692 2.8 73
  130.079 1 26
  131.084 0.7 18
  133.0983 0.4 10
  141.0686 1.5 39
  142.0793 1 26
  143.0836 0.5 13
  152.0622 0.6 15
  153.0694 1.1 28
  155.0854 0.7 18
  165.0701 0.5 13
  167.0864 0.4 10
  169.0988 0.4 10
//