ACCESSION: MSBNK-BAFG-CSL23111013500
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004l-7900000000-572ab440c08a175e9c9d
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  39.0228 1.1 49
  41.0377 1.1 49
  43.0181 6.3 280
  51.0227 0.5 22
  53.039 1 44
  55.0194 0.9 40
  55.0547 3.6 160
  65.0382 2.6 115
  67.0544 8.1 361
  69.0339 0.5 22
  69.0701 2 89
  77.0388 16 713
  78.0481 0.5 22
  79.0543 11.8 526
  80.0629 0.6 26
  81.0346 1.1 49
  81.0698 3.3 147
  82.0425 0.6 26
  83.0489 4.1 182
  91.0543 22.4 999
  93.0701 5.7 254
  94.0423 0.4 17
  95.0501 1.5 66
  95.0853 5 222
  97.0649 15.5 691
  103.0537 3.4 151
  104.0617 0.8 35
  105.07 14.2 633
  107.0491 2 89
  107.0852 1 44
  108.0573 2.2 98
  109.065 1.9 84
  109.1013 0.4 17
  115.054 7.7 343
  116.0623 1.9 84
  117.0697 5.5 245
  118.0762 0.7 31
  119.0846 5.5 245
  121.0653 1.1 49
  122.0744 0.4 17
  123.0809 11.5 512
  127.0541 2.4 107
  128.0619 9.7 432
  129.0696 8 356
  130.0785 2.5 111
  131.0854 5.3 236
  133.1028 0.9 40
  137.0956 0.9 40
  139.0555 0.5 22
  141.0695 8.1 361
  142.0776 3.9 173
  143.0847 3.2 142
  144.0928 1.1 49
  145.101 2.2 98
  147.1178 0.7 31
  152.0615 1.9 84
  153.0685 3.5 156
  154.0783 1.8 80
  155.0863 3.6 160
  156.0954 1.4 62
  157.0618 0.4 17
  157.1031 1.2 53
  159.0818 0.6 26
  159.119 0.6 26
  165.0697 3.6 160
  166.077 2.1 93
  167.0854 3 133
  168.0931 0.7 31
  169.1016 1.4 62
  171.1152 0.9 40
  178.0772 1.3 57
  179.0841 1.9 84
  180.0932 1 44
  181.1031 1.6 71
  183.1171 0.5 22
  191.0869 0.7 31
  192.0943 0.7 31
  193.1052 0.7 31
  194.1124 0.4 17
  195.1198 0.8 35
  199.1142 1.2 53
  209.1375 0.6 26
  211.1562 0.4 17
  213.128 1.1 49
  221.1336 0.9 40
//