ACCESSION: MSBNK-BAFG-CSL23111016332
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0fvi-9300000000-b34a7b43313e280fb6c5
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  36.0002 0.4 24
  37.0076 1.7 104
  38.0151 1.6 98
  39.0231 6.9 425
  41.0385 3.2 197
  43.0179 5.4 333
  49.007 1.2 74
  50.0149 5.2 320
  51.0233 12 740
  53.0385 1.9 117
  55.0184 1.6 98
  55.0537 1 61
  62.0154 0.6 37
  63.0225 1.5 92
  65.0385 6.2 382
  66.046 0.5 30
  67.053 1.1 67
  74.0148 0.5 30
  75.023 0.7 43
  77.0386 16.2 999
  78.0461 2 123
  79.054 3.3 203
  81.0337 0.5 30
  82.0421 0.5 30
  89.0385 1.9 117
  91.0547 5.2 320
  102.0455 1.9 117
  103.054 0.8 49
  105.0443 0.6 37
  105.0692 0.4 24
  107.0482 1.1 67
  115.0542 7.5 462
  117.0692 0.4 24
  126.0461 1.1 67
  127.0536 2.1 129
  128.0618 4.5 277
  129.0688 0.7 43
  139.0553 0.6 37
  141.0699 1.2 74
  150.0463 0.7 43
  151.0536 1.2 74
  152.0613 2.7 166
  153.0701 0.7 43
  155.0591 0.6 37
  163.0543 0.7 43
  164.061 0.8 49
  165.0698 1.6 98
  178.0774 0.6 37
  189.0712 0.6 37
//