ACCESSION: MSBNK-BAFG-CSL23111013512
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00ou-9700000000-fb61f5fc54411c0b7074
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  37.0074 0.6 25
  38.0153 0.6 25
  39.0229 3.7 160
  41.0388 2.9 125
  43.0178 7.9 341
  50.0151 0.4 17
  51.0229 4 172
  53.0388 1.4 60
  55.0185 0.6 25
  55.0537 2.3 99
  63.0235 0.8 34
  65.0387 6.1 263
  66.0457 0.6 25
  67.0549 2.9 125
  69.0322 0.5 21
  69.0692 0.6 25
  75.0245 0.4 17
  77.0385 23.1 999
  78.0467 1.6 69
  79.0544 8.6 371
  81.0337 0.5 21
  81.0705 0.8 34
  82.0415 0.4 17
  83.0492 1.1 47
  89.0397 1.7 73
  91.0543 16.7 722
  93.0713 1.1 47
  94.0423 0.8 34
  95.049 0.5 21
  95.0863 0.5 21
  97.0648 3.6 155
  101.0383 0.4 17
  102.0466 2 86
  103.0549 2.6 112
  104.062 0.9 38
  105.0701 2.3 99
  107.0496 1.7 73
  108.0558 0.5 21
  109.0621 0.4 17
  115.0547 17.3 748
  116.0619 1.6 69
  117.0702 1.7 73
  123.0769 0.8 34
  126.0466 0.8 34
  127.0539 2.8 121
  128.0619 14 605
  129.0701 2.9 125
  130.0815 0.4 17
  139.059 0.4 17
  141.0698 4.8 207
  151.0557 1.1 47
  152.0626 5.1 220
  153.0702 2.6 112
  163.0561 0.8 34
  164.0587 0.8 34
  165.0699 5.5 237
  176.0638 0.8 34
  178.0766 1.9 82
  179.086 0.7 30
  189.0732 0.8 34
  191.0864 0.5 21
//