ACCESSION: MSBNK-BAFG-CSL23111013503
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004l-9800000000-df3d99667c0d884af5be
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  39.0231 3.3 115
  41.0386 3.6 126
  43.018 9.9 347
  50.0172 0.6 21
  51.0229 1.7 59
  53.0393 1.9 66
  55.0179 1 35
  55.054 4.3 150
  57.0342 0.7 24
  65.0388 5.4 189
  66.0459 0.4 14
  67.0543 7.5 262
  69.0338 0.5 17
  69.0694 1.2 42
  77.0392 26.6 932
  78.0464 1.5 52
  79.0546 13.1 459
  80.0631 0.6 21
  81.0338 1.1 38
  81.0699 2.1 73
  82.0415 0.6 21
  83.0491 3.4 119
  89.0398 0.5 17
  91.0551 28.5 999
  93.07 3.9 136
  94.0408 1 35
  95.0483 0.9 31
  95.086 3 105
  97.0655 10.9 382
  102.0485 1.1 38
  103.0543 5.4 189
  104.0622 1 35
  105.0701 9.6 336
  107.0499 3.2 112
  108.0573 1.5 52
  109.0661 0.8 28
  115.0545 14.8 518
  116.0631 3.1 108
  117.0696 5.8 203
  119.0852 2.2 77
  121.0655 0.7 24
  123.0803 5 175
  127.0532 3.2 112
  128.0627 13.4 469
  129.0704 9 315
  130.0788 1.4 49
  131.0501 0.6 21
  131.0853 2.4 84
  137.0982 0.6 21
  141.0705 10 350
  142.0775 2.5 87
  143.0872 1.5 52
  145.1018 0.5 17
  151.0544 0.6 21
  152.0625 5.1 178
  153.0704 5.1 178
  154.0799 1.8 63
  155.085 2.1 73
  157.064 0.4 14
  164.0646 0.5 17
  165.0688 7.4 259
  166.0776 1.5 52
  167.0868 2.1 73
  169.0991 0.6 21
  178.0778 3.4 119
  179.086 1.8 63
  180.0965 0.5 17
  189.0688 0.7 24
  191.0842 1 35
  192.0988 0.6 21
  193.1025 0.7 24
  199.1107 0.4 14
  202.0792 0.5 17
  205.0995 0.5 17
//