ACCESSION: MSBNK-BAFG-CSL23111016336
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 50 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$NAME: Medroxyprogesterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.2351
CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C
CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3
CH$LINK: CAS 520-85-4
CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 12.524 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$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$SPLASH: splash10-00di-5900000000-fdce0e1e7346fb77b172
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  41.0391 3.2 11
  43.0181 15.8 54
  55.0182 4.3 14
  55.0544 7.5 25
  67.0544 21.2 73
  69.0698 5.9 20
  77.0384 11.4 39
  79.0545 17.2 59
  81.0692 8 27
  83.0488 11.3 39
  91.054 13.1 45
  93.0698 23.3 80
  95.0495 6 20
  95.0854 28.7 99
  97.0649 131.1 452
  105.0696 24.4 84
  107.0854 8 27
  108.0566 4.9 16
  109.0645 8.1 27
  109.1008 3.8 13
  117.0692 4.3 14
  119.0855 17 58
  121.0646 3.7 12
  121.101 4.5 15
  123.0807 289.2 999
  129.0694 4.5 15
  131.0852 11.4 39
  133.1012 11.4 39
  135.0798 4 13
  137.096 19.5 67
  142.0767 3.3 11
  143.0852 6.9 23
  145.1011 14.2 49
  147.1166 10.3 35
  155.0848 3.7 12
  156.093 3.2 11
  157.101 8.5 29
  159.1167 7.9 27
  161.0966 4.1 14
  161.1317 5.8 20
  169.1008 5.3 18
  171.117 6.4 22
  173.132 7.5 25
  175.1479 4.6 15
  183.1159 4.6 15
  185.1322 4.3 14
  195.1169 3 10
  197.1318 5.2 17
  199.1489 3.2 11
  211.1483 3.8 13
  214.135 7.8 26
  215.1427 4.2 14
  251.1792 3.8 13
//