ACCESSION: MSBNK-BAFG-CSL23111016334
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00di-2900000000-e5ecc3c751477d50d559
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  43.018 8.8 20
  67.0542 9 21
  77.0384 4.6 10
  79.0538 7.4 17
  81.0693 5.6 13
  83.0486 9.9 23
  91.0543 6.5 15
  93.0695 11.7 27
  95.085 18.1 42
  97.0649 150.5 351
  105.0694 13.1 30
  107.0851 10.3 24
  109.0648 6.4 14
  109.1012 5.3 12
  119.0853 13 30
  121.1007 7.6 17
  123.0808 427.3 999
  131.0853 6.8 15
  133.1008 11.6 27
  135.0795 4.9 11
  137.0959 26.9 62
  143.0849 5.7 13
  145.1006 16.1 37
  147.1168 12.8 29
  157.1013 8.3 19
  159.1166 13.4 31
  161.0965 4.9 11
  161.1322 9.6 22
  163.111 5.7 13
  169.1007 4.4 10
  171.1171 10.5 24
  173.1322 16.1 37
  175.1475 10 23
  177.1279 5.7 13
  183.1158 5.4 12
  185.1319 8.2 19
  187.1484 6 14
  189.128 6.5 15
  191.143 4.4 10
  197.1329 9.3 21
  199.1478 8 18
  211.1487 6.9 16
  214.1358 9.3 21
  215.1436 9.7 22
  225.1642 4.4 10
  227.1796 5.9 13
  257.1552 9.6 22
  267.2116 10.2 23
  269.1897 6 14
  285.2216 4.8 11
  309.2224 4.5 10
//