ACCESSION: MSBNK-BAFG-CSL23111013505
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$SPLASH: splash10-00dj-1940000000-7dc06eceaf98dd4c429c
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  43.0181 5.2 31
  67.0541 3.5 21
  77.0377 2.6 15
  79.0541 3.2 19
  81.0698 4.1 25
  83.0486 6.3 38
  91.0538 2.3 14
  93.0694 6.9 42
  95.0851 10.4 63
  97.0648 72.8 445
  105.0696 8.6 52
  107.0853 7.9 48
  109.0644 5 30
  109.1009 5.7 34
  111.0803 4.4 26
  119.0851 11.8 72
  121.0648 2.1 12
  121.101 6.4 39
  123.0804 163.1 999
  129.07 1.7 10
  131.0853 7.9 48
  133.1012 11.5 70
  135.0805 2.5 15
  135.1165 4.3 26
  137.0957 22.6 138
  143.0858 7.2 44
  145.1009 21.1 129
  147.1166 21.1 129
  149.0967 2.3 14
  149.1323 2.8 17
  155.0863 1.9 11
  157.1017 9.7 59
  159.1165 14.9 91
  161.0961 2.9 17
  161.1324 13.7 83
  163.1124 4.9 30
  163.146 3.1 18
  169.1011 6.1 37
  171.1173 17.7 108
  173.1329 27 165
  175.1136 2.9 17
  175.1481 37.2 227
  177.1258 7.1 43
  183.1166 7 42
  185.1324 11.2 68
  187.1129 3.3 20
  187.1481 12 73
  189.1293 7 42
  189.1642 3 18
  191.1424 6.7 41
  195.1161 2.8 17
  197.134 11.1 67
  199.1478 12.7 77
  201.1286 1.8 11
  201.1635 4.5 27
  203.1396 5 30
  203.1809 2.1 12
  205.1568 5.4 33
  209.1314 3.7 22
  211.148 10.4 63
  213.1285 3.4 20
  213.1626 5.5 33
  214.1354 38.2 233
  215.1427 11.1 67
  217.1597 3.1 18
  221.1335 1.8 11
  223.148 4.8 29
  225.1635 11 67
  227.1428 1.9 11
  227.1806 11.2 68
  229.1596 1.7 10
  237.1596 2.7 16
  239.1463 2.9 17
  239.1785 3.2 19
  241.1604 1.8 11
  241.1952 1.7 10
  243.1747 1.8 11
  251.1782 9.1 55
  257.1552 7.5 45
  265.1977 4.8 29
  266.2028 12.7 77
  267.1748 1.6 9
  267.2108 33.3 203
  269.1893 10.9 66
  283.2051 7.8 47
  284.214 13.1 80
  285.2206 36.8 225
  291.212 2.8 17
  303.2304 3.2 19
  309.2211 10 61
  327.2312 9.5 58
//