ACCESSION: MSBNK-Antwerp_Univ-METOX_N100727_9C9C
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1007

CH$NAME: Medroxyprogesterone
CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione
CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.2351
CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C
CH$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/t13?,16-,17+,18+,20-,21+,22+/m1/s1
CH$LINK: CAS 14423-24-6
CH$LINK: PUBCHEM CID:203441
CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N
CH$LINK: CHEMSPIDER 176204

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 107-1626
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.192 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 223.0281
MS$FOCUSED_ION: PRECURSOR_M/Z 343.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10998
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-0002-0490000000-eab7459c604b0a2f2d85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0643 C8H9O- 1 121.0659 -12.75
  147.0796 C10H11O- 1 147.0815 -13.52
  201.0901 C13H13O2- 1 201.0921 -9.87
  201.1296 C14H17O- 1 201.1285 5.46
  227.1416 C16H19O- 1 227.1441 -11.18
  235.0546 C19H7- 1 235.0553 -2.94
  271.2121 C19H27O- 1 271.2067 19.68
  297.1834 C20H25O2- 1 297.186 -8.71
  299.2007 C20H27O2- 1 299.2017 -3.23
  309.1519 C20H21O3- 1 309.1496 7.26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  121.0643 194.1 615
  147.0796 204.5 649
  201.0901 138 437
  201.1296 77.2 244
  227.1416 31.1 98
  235.0546 53 168
  271.2121 81.3 258
  297.1834 314.8 999
  299.2007 53.7 170
  309.1519 27 85
//