ACCESSION: MSBNK-BAFG-CSL23111013498
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00dj-2920000000-a5830fbc94bf2b30545f
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  43.0178 6.7 44
  55.0544 1.6 10
  67.0541 8.9 58
  69.0696 2.1 13
  77.0383 4.5 29
  79.054 7.9 52
  81.0697 6.3 41
  83.0489 8.4 55
  91.0545 5.9 38
  93.0699 14.1 92
  95.0481 2.1 13
  95.0853 15.5 102
  97.065 74.1 488
  105.0694 18.4 121
  107.0498 1.6 10
  107.0852 9.1 60
  108.0563 2.2 14
  109.0644 6.8 44
  109.1008 4.7 30
  111.0806 4.3 28
  117.0698 4.6 30
  119.0858 17.4 114
  121.0644 2.3 15
  121.101 5.6 36
  123.0805 151.5 999
  128.0627 1.7 11
  129.07 4.1 27
  130.0766 1.8 11
  131.0855 12.1 79
  133.1005 12.8 84
  135.0794 3.2 21
  135.1157 2.8 18
  137.096 21 138
  141.0674 2 13
  142.0767 3.1 20
  143.0851 9.9 65
  144.0929 1.9 12
  145.1012 21.9 144
  147.1165 22.6 149
  155.0847 2.8 18
  156.0926 4.3 28
  157.1013 9.4 61
  159.1175 12.8 84
  161.0969 2.5 16
  161.1325 11.8 77
  163.1128 2.9 19
  163.1477 1.7 11
  167.0874 1.7 11
  168.0949 1.6 10
  169.1013 6.8 44
  171.1165 13.2 87
  173.1328 17.1 112
  175.1121 2.7 17
  175.1474 17.8 117
  177.1281 3.3 21
  181.1012 2.6 17
  182.1098 2.2 14
  183.1174 8 52
  185.1338 7.6 50
  187.1119 2.7 17
  187.1483 4.7 30
  189.1257 3.2 21
  195.1156 2.7 17
  196.1239 1.7 11
  197.1316 8.5 56
  199.1486 8.1 53
  201.1648 2.4 15
  209.1324 3.6 23
  210.1433 1.9 12
  211.1476 7.5 49
  213.1285 3.1 20
  213.163 3.4 22
  214.1359 35.4 233
  215.1422 7.2 47
  221.1333 1.6 10
  223.1489 4.1 27
  225.1651 5 32
  227.1783 6.9 45
  237.1629 2.9 19
  239.1785 1.6 10
  251.1805 11 72
  265.193 2.1 13
  266.2005 6.3 41
  267.2115 8.7 57
  269.1916 6.2 40
  284.2142 2.3 15
  285.2185 2.3 15
//