ACCESSION: MSBNK-BAFG-CSL23111016327
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-00dj-2923000000-df714ae8de863622ec8c
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  83.0493 8.6 17
  93.0696 5.4 11
  95.0854 8.9 18
  97.065 152.3 318
  105.0699 5.7 11
  107.0855 6.4 13
  119.0849 7.4 15
  121.1004 6.2 12
  123.0808 477.8 999
  133.1011 8.5 17
  137.0961 26.5 55
  145.101 12.5 26
  147.1171 10.5 21
  157.101 6.1 12
  159.1167 11.4 23
  161.1326 11.6 24
  163.112 9.6 20
  171.1161 10.3 21
  173.1327 17.6 36
  175.1126 6.4 13
  175.1475 11.2 23
  177.1274 11.5 24
  185.1321 8.7 18
  187.112 4.8 10
  187.1484 11.4 23
  189.1276 9.9 20
  191.1424 9.2 19
  197.1328 10 20
  199.1479 11.2 23
  203.1433 8.2 17
  211.148 6.9 14
  213.1633 6.4 13
  214.1341 5.6 11
  215.1428 11.9 24
  225.1646 8.4 17
  227.1792 10.6 22
  239.1432 8.2 17
  251.1804 5.8 12
  257.1542 26 54
  267.2102 34.5 72
  269.1891 8.9 18
  275.1652 21.2 44
  284.215 10.5 21
  285.2219 35.3 73
  309.2231 37 77
  327.2322 45.3 94
  345.2433 184.7 386
//