ACCESSION: MSBNK-BAFG-CSL23111016329
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00dj-7900000000-c376479defb1281744e1
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  39.023 1.7 11
  41.0386 4.3 28
  43.0181 17.2 114
  53.0386 1.8 11
  55.0178 5.1 33
  55.0544 8 53
  65.0383 1.7 11
  67.0542 27.5 182
  69.0697 6 39
  77.0386 13.9 92
  79.0542 19.2 127
  81.0334 2.4 15
  81.0698 9.8 65
  83.0488 10.1 67
  91.054 20.3 134
  93.0696 24.5 162
  95.0492 5.7 37
  95.0852 23.6 156
  97.0648 88 584
  103.0538 2.8 18
  105.0696 27.4 181
  107.049 2.3 15
  107.085 7.7 51
  108.0566 6.2 41
  109.0645 5.8 38
  109.1006 2.4 15
  115.0543 2.7 17
  116.0623 1.8 11
  117.069 5.6 37
  119.0853 14.6 96
  121.0642 3 19
  121.1006 3.1 20
  123.0804 150.5 999
  128.0625 3.9 25
  129.0693 5.1 33
  130.0769 2.7 17
  131.0848 10.7 71
  133.1008 8.1 53
  135.081 1.9 12
  137.0954 9.7 64
  141.0699 2.8 18
  142.0781 5.3 35
  143.0857 7 46
  144.0924 2.2 14
  145.101 9.4 62
  147.0805 1.7 11
  147.1165 4.4 29
  155.0853 4.9 32
  156.0938 3.8 25
  157.1005 4.5 29
  159.116 4.6 30
  161.097 2 13
  161.1323 2.9 19
  165.0697 1.7 11
  167.0842 2.6 17
  168.0941 2 13
  169.1002 4 26
  171.1166 2.5 16
  173.1316 2.8 18
  181.1006 2.3 15
  182.109 1.8 11
  183.1181 2.6 17
  185.1331 1.9 12
  195.1163 2.4 15
  197.1315 3.2 21
  199.1112 2 13
  199.1491 1.7 11
  211.1485 2 13
  214.1354 3.9 25
//