ACCESSION: MSBNK-BAFG-CSL23111016342
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00ou-9400000000-bdc612fddc640162d5ae
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  37.0074 1.3 65
  38.0154 1.4 70
  39.023 7.7 386
  41.0386 4.3 215
  43.018 6.3 316
  49.0078 0.7 35
  50.015 3.9 195
  51.023 11.3 567
  53.0385 2.4 120
  55.0176 1.9 95
  55.0539 1.8 90
  57.0329 0.4 20
  63.0233 1.2 60
  65.0383 6.6 331
  66.0456 0.6 30
  67.0538 2 100
  74.0148 0.4 20
  75.0232 0.4 20
  77.0385 19.9 999
  78.0465 1.7 85
  79.0544 4.3 215
  81.0344 0.7 35
  82.0407 0.6 30
  89.038 1.8 90
  91.054 7.6 381
  94.0395 0.6 30
  97.0638 0.4 20
  102.0455 1.6 80
  103.0532 1.4 70
  105.0446 0.8 40
  105.0687 0.6 30
  107.0479 1.6 80
  115.0542 9.9 496
  116.0616 0.6 30
  117.0702 0.8 40
  126.0463 0.6 30
  127.0533 2.2 110
  128.0617 6.4 321
  129.069 1 50
  131.0514 0.5 25
  139.0546 0.8 40
  141.0697 1.7 85
  151.054 1.3 65
  152.0617 2.9 145
  153.0687 1.4 70
  155.0615 0.6 30
  164.0635 0.6 30
  165.0691 2.6 130
  176.0627 0.6 30
  178.0767 1.3 65
  189.069 0.9 45
//