ACCESSION: MSBNK-BAFG-CSL23111013507
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00di-2951000000-ecfd329f52cc16c2cd74
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  43.0182 5.1 39
  67.0545 4 31
  69.0699 1.3 10
  77.0387 2.5 19
  79.0539 4.8 37
  81.0704 4.1 31
  83.0491 6.6 51
  91.0548 5.8 45
  93.0701 7.1 55
  95.049 2 15
  95.0857 9.9 77
  97.0653 60.9 474
  105.07 11.1 86
  107.0856 6.6 51
  109.0654 3 23
  109.1019 4.4 34
  111.0802 4.5 35
  117.0689 3 23
  119.0858 12.3 95
  121.0656 2.3 17
  121.1014 4.7 36
  123.0811 128.2 999
  129.0696 2.2 17
  131.0856 7.8 60
  133.1011 10 77
  135.0811 2.5 19
  135.117 3 23
  137.096 18.3 142
  142.0787 1.7 13
  143.0855 7.1 55
  145.1017 15.8 123
  147.1169 15.8 123
  149.0964 1.6 12
  149.1324 2 15
  155.0872 2.3 17
  156.0938 2.5 19
  157.1018 7.5 58
  159.1178 12 93
  161.096 1.9 14
  161.1339 9.9 77
  163.111 3.2 24
  163.1479 2.2 17
  169.1024 5.9 45
  171.1171 12.4 96
  173.0954 1.3 10
  173.1338 20 155
  175.1113 3.4 26
  175.1488 24.6 191
  177.1289 5.7 44
  181.1036 1.8 14
  182.1128 1.7 13
  183.1165 4.9 38
  185.1321 7.2 56
  187.1124 2.6 20
  187.1483 8.4 65
  189.1283 5.6 43
  189.1649 2.3 17
  191.1416 4.3 33
  193.1038 1.4 10
  195.1172 2.8 21
  197.133 9.4 73
  199.1104 1.4 10
  199.1481 10.8 84
  201.1634 3.7 28
  203.1452 4.8 37
  203.1825 1.4 10
  205.1594 7.8 60
  209.1325 3.3 25
  211.1484 7 54
  213.1258 3.1 24
  213.1624 2.3 17
  214.1358 29.4 229
  215.1439 10.7 83
  217.1611 3.5 27
  221.1328 1.6 12
  223.1475 3.2 24
  225.1629 8.5 66
  227.1495 1.8 14
  227.1801 8.5 66
  229.1584 1.5 11
  235.1491 1.7 13
  237.1638 2.6 20
  239.1451 1.7 13
  239.1815 2.1 16
  243.1771 2.1 16
  245.1895 2.1 16
  251.1803 8.7 67
  257.1548 8.2 63
  265.1918 4.7 36
  266.2023 9.7 75
  267.1737 1.3 10
  267.2118 29.4 229
  269.1923 7.3 56
  283.2057 10.6 82
  284.2164 9.5 74
  285.2218 48.2 375
  291.2139 3.7 28
  303.2342 3.6 28
  309.2223 19.3 150
  327.2326 40.3 314
  387.2535 20.8 162
//