ACCESSION: MSBNK-BAFG-CSL23111013511
RECORD_TITLE: Medroxyprogesterone-17-acetate; 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$NAME: Medroxyprogesterone-17-acetate
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₄H₃₄O₄
CH$EXACT_MASS: 386.2457
CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C
CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3
CH$LINK: CAS 71-58-9
CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 13.723 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 387.253
MS$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$SPLASH: splash10-00ou-9700000000-373174c33e937d1d9ad8
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  38.0162 0.5 20
  39.0229 3.4 136
  41.0384 3.3 132
  43.0178 8.3 333
  50.0154 0.5 20
  51.0225 3.1 124
  53.039 1.4 56
  55.0177 0.5 20
  55.054 3.1 124
  57.0339 0.4 16
  63.0231 0.5 20
  65.0384 5.8 232
  67.0539 4.7 188
  69.0692 1 40
  75.0229 0.4 16
  77.0383 24.9 999
  78.0465 1.6 64
  79.0538 9.2 369
  81.0313 0.7 28
  81.0703 1.1 44
  82.0396 0.5 20
  83.0489 1.7 68
  89.0378 1.2 48
  91.054 20.5 822
  93.0702 1.7 68
  94.0413 0.6 24
  95.0492 0.4 16
  95.0851 0.9 36
  97.0648 5 200
  102.0471 1.5 60
  103.0537 3.2 128
  104.0608 0.5 20
  105.0704 3 120
  107.0483 2.8 112
  108.0568 0.9 36
  115.0543 15.4 617
  116.0609 1.4 56
  117.0695 2.4 96
  119.0853 0.7 28
  123.0804 1.2 48
  126.0486 0.7 28
  127.0544 3.2 128
  128.0615 13.3 533
  129.0689 4.2 168
  130.0752 0.6 24
  131.0488 0.4 16
  139.052 0.8 32
  141.0696 7 280
  142.0793 0.7 28
  151.0531 1.5 60
  152.0627 5.6 224
  153.0702 3.6 144
  154.0757 0.5 20
  155.0839 0.8 32
  163.0571 0.5 20
  164.06 0.4 16
  165.0695 5.8 232
  166.0784 0.8 32
  167.0862 0.8 32
  178.0769 2 80
  179.0853 1 40
  189.0719 1.2 48
  191.0831 0.6 24
//