ACCESSION: MSBNK-BAFG-CSL23111013501
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004l-8900000000-1469f9b83e49139f510e
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  38.0159 0.5 18
  39.0229 2.6 96
  41.0386 4.1 152
  43.0181 9.3 345
  51.0233 1.6 59
  53.0386 1.8 66
  55.0193 0.9 33
  55.0544 5.2 193
  57.0327 0.6 22
  63.0218 0.4 14
  65.0389 4.2 155
  66.0466 0.4 14
  67.0546 10.3 382
  69.0336 0.7 25
  69.0701 2.2 81
  77.0387 26.5 984
  78.046 0.8 29
  79.0547 16.3 605
  80.0639 0.8 29
  81.0342 1.3 48
  81.0704 3 111
  82.0418 1.2 44
  83.0496 4.1 152
  89.0399 0.6 22
  91.0546 26.9 999
  93.0696 5 185
  94.0429 0.9 33
  95.0497 1.6 59
  95.0856 4.4 163
  97.0649 15.3 568
  102.0473 0.5 18
  103.0547 4.7 174
  104.062 1.3 48
  105.0697 15 557
  107.0488 3.2 118
  107.0852 0.7 25
  108.0569 2.3 85
  109.067 1.4 51
  115.0544 12.1 449
  116.0627 3 111
  117.0703 6.6 245
  118.0788 0.8 29
  119.0857 4.7 174
  121.0632 0.9 33
  122.0736 0.4 14
  123.0804 8.2 304
  127.0541 4.4 163
  128.0624 13.5 501
  129.0701 8.3 308
  130.0775 1.7 63
  131.0863 3.5 129
  133.1022 0.6 22
  137.0956 0.9 33
  139.0566 0.4 14
  141.0703 11.6 430
  142.077 3.2 118
  143.0855 2.9 107
  144.0952 0.5 18
  145.1024 1.3 48
  147.0836 0.6 22
  151.0521 0.4 14
  152.0634 2.5 92
  153.0688 5.9 219
  154.0767 1.7 63
  155.0858 3.7 137
  156.0961 0.7 25
  157.1022 0.7 25
  159.0815 0.7 25
  159.1183 0.6 22
  165.0708 5.2 193
  166.079 1.7 63
  167.0875 2.8 103
  168.0945 1 37
  169.1022 1.1 40
  178.0756 2.7 100
  179.0856 2.7 100
  180.0927 0.6 22
  181.1018 1.4 51
  183.1135 0.5 18
  191.0826 1.4 51
  193.1026 0.9 33
  205.1007 0.4 14
  206.1141 0.5 18
  213.1218 0.5 18
  221.1319 0.4 14
//