ACCESSION: MSBNK-BAFG-CSL23111013504
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-00dj-2930000000-119ecbc052c2ba8396f2
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  43.0181 5.7 29
  67.0541 4.6 23
  77.039 2.4 12
  79.0542 5.2 26
  81.0697 4.4 22
  83.0486 7.7 39
  91.0547 5.5 28
  93.0694 10.5 54
  95.0482 2.4 12
  95.085 13.9 72
  97.0648 82.7 428
  105.0695 15.2 78
  107.0491 2.1 10
  107.0851 8.4 43
  109.065 4.9 25
  109.101 6.1 31
  111.0803 4.7 24
  117.0693 2.7 13
  119.0852 15.5 80
  121.0653 3 15
  121.1008 7 36
  123.0806 192.8 999
  129.0698 3.1 16
  131.0858 11.3 58
  133.1012 12.8 66
  135.0802 4.5 23
  135.1162 5 25
  137.0961 24.8 128
  143.0855 8.4 43
  145.1009 26 134
  147.1167 24 124
  149.0966 2.7 13
  149.1326 2.5 12
  155.084 3.4 17
  156.0939 3.8 19
  157.1012 12.1 62
  159.1169 14.9 77
  161.0959 3 15
  161.1319 15.8 81
  163.1106 3.6 18
  163.1493 3.2 16
  169.0998 8.2 42
  171.1165 18.3 94
  173.1326 26.6 137
  175.1135 2.9 15
  175.148 34.8 180
  177.1259 6.9 35
  181.0998 2.7 13
  183.1168 8.4 43
  185.1321 9.3 48
  187.1114 2.6 13
  187.1477 11 56
  189.1262 6.5 33
  189.1658 2.2 11
  191.1414 4.3 22
  195.1134 4.6 23
  197.132 12.6 65
  199.1485 12.5 64
  201.1634 4.6 23
  203.1421 3.1 16
  205.1564 2.7 13
  209.1331 4.6 23
  210.1416 2.1 10
  211.1462 8.9 46
  213.1291 2.7 13
  213.1628 6.5 33
  214.135 44.2 229
  215.1426 11.4 59
  217.1591 2.2 11
  223.1466 5.2 26
  225.1641 10.1 52
  227.178 11 56
  235.1455 2.2 11
  237.1632 3.4 17
  239.1798 3 15
  251.1815 12.1 62
  257.1515 3.5 18
  265.1979 3.8 19
  266.2023 12.6 65
  267.211 20.5 106
  269.1893 10.8 55
  283.2061 4.2 21
  284.2145 8.8 45
  285.2204 16.8 87
  309.2187 4 20
  327.2289 2.3 11
//