ACCESSION: MSBNK-BAFG-CSL23111013510
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004l-9800000000-4320af7cf57f127a4c4d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  37.0073 0.6 23
  39.023 2.4 95
  41.0386 2.8 111
  43.0182 8.5 339
  50.015 0.5 19
  51.0229 2 79
  53.0391 1.5 59
  55.0183 0.6 23
  55.0543 3.4 135
  57.0337 0.5 19
  65.0386 4.6 183
  67.0547 5.2 207
  69.0718 0.8 31
  77.0392 25 999
  78.0465 1.1 43
  79.0546 10.6 423
  80.0613 0.5 19
  81.0335 0.9 35
  81.0705 1.5 59
  82.0414 0.9 35
  83.0491 2.2 87
  89.0404 0.8 31
  91.0547 21.6 863
  93.0693 1.9 75
  94.0416 1.1 43
  95.0491 0.7 27
  95.0855 1.2 47
  97.0649 6.9 275
  101.0408 0.5 19
  102.0455 1 39
  103.0539 4.2 167
  104.0621 0.9 35
  105.0701 6 239
  107.0494 2.3 91
  107.0866 0.4 15
  108.0577 1.3 51
  109.0679 0.7 27
  115.054 13.8 551
  116.0622 2 79
  117.0702 3.8 151
  119.0836 1.2 47
  121.0678 0.4 15
  123.0811 3.2 127
  126.0469 0.7 27
  127.0556 4.2 167
  128.0624 13.4 535
  129.0696 5.1 203
  130.0781 1 39
  131.0867 0.9 35
  139.0576 0.5 19
  141.0698 6.8 271
  142.0776 1.2 47
  143.0869 0.7 27
  151.054 0.7 27
  152.0627 4.5 179
  153.0698 3.5 139
  154.0785 1.1 43
  155.0864 1 39
  165.0701 6.5 259
  166.0768 0.7 27
  167.0882 1.2 47
  178.0779 1.8 71
  179.0861 1.1 43
  181.1099 0.4 15
  189.0753 0.6 23
  191.0822 0.4 15
//