ACCESSION: MSBNK-BAFG-CSL23111013497
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00tg-6900000000-92c713400109013d6f0b
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  39.0232 0.9 33
  41.0387 1.6 60
  43.0179 9.8 368
  51.0241 0.6 22
  53.0383 1 37
  55.0175 0.5 18
  55.0544 4.5 169
  65.038 1.9 71
  67.0542 13.1 491
  69.0331 0.6 22
  69.0706 2.3 86
  77.0388 14.6 548
  78.047 0.5 18
  79.0546 14.1 529
  80.0633 0.5 18
  81.034 0.9 33
  81.0698 4.8 180
  82.0414 0.6 22
  83.0494 5.4 202
  91.0542 22.6 848
  93.0697 8.9 334
  94.0423 0.6 22
  95.0482 1.9 71
  95.0851 8.2 307
  97.0646 24.4 916
  103.0545 3 112
  104.0641 1 37
  105.0697 20 751
  107.0486 2.3 86
  107.0865 2 75
  108.0569 2.9 108
  109.065 2.7 101
  109.1002 0.8 30
  111.0809 0.8 30
  115.0542 5.6 210
  116.0622 2.2 82
  117.0698 7.8 292
  118.0771 0.8 30
  119.0849 10.5 394
  121.0647 1 37
  121.1004 0.6 22
  122.0715 0.5 18
  123.0806 26.6 999
  127.0546 1.9 71
  128.0621 6.3 236
  129.0706 8.9 334
  130.079 2.8 105
  131.0851 7.4 277
  133.0623 0.6 22
  133.1014 2.8 105
  135.0804 0.5 18
  137.0969 3.2 120
  141.0695 7.7 289
  142.0794 4.8 180
  143.0843 4.7 176
  144.0917 1.5 56
  145.1005 4.7 176
  147.0814 0.8 30
  147.1163 2.5 93
  152.0622 1.2 45
  153.0704 2.8 105
  154.0763 1.6 60
  155.085 5.3 199
  156.093 1.8 67
  157.0658 0.9 33
  157.1006 2.7 101
  158.1092 0.7 26
  159.0794 0.9 33
  159.1155 1.1 41
  160.1221 0.4 15
  161.0936 0.7 26
  161.1358 0.7 26
  165.0687 3.8 142
  166.0781 1.9 71
  167.0855 3.9 146
  168.0947 1.7 63
  169.0997 3.8 142
  170.1102 0.5 18
  171.1161 2 75
  173.1311 0.9 33
  175.1439 0.5 18
  178.0783 1.4 52
  179.0869 2.3 86
  180.095 1 37
  181.1034 2.6 97
  182.1092 0.7 26
  183.081 0.4 15
  183.1158 1.8 67
  185.0962 0.4 15
  185.1376 0.7 26
  191.0846 0.5 18
  193.101 1.1 41
  194.1097 1 37
  195.119 1.5 56
  197.1351 1.5 56
  199.112 1.8 67
  205.1027 0.5 18
  206.1113 0.4 15
  207.1196 0.8 30
  209.1339 0.5 18
  210.1393 0.4 15
  211.1439 0.6 22
  213.127 2.7 101
  214.1348 1.8 67
  221.1312 0.7 26
  223.1501 0.5 18
//