ACCESSION: MSBNK-BAFG-CSL23111013509
RECORD_TITLE: Medroxyprogesterone-17-acetate; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-062d-4900000000-30d0e5baf3cdd3739cf7
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  39.0235 0.7 13
  41.0385 1.9 36
  43.018 8 154
  55.0197 0.7 13
  55.0543 3.1 60
  65.0391 1.2 23
  67.0547 13.1 253
  69.0346 0.7 13
  69.07 2.7 52
  77.0386 12.8 247
  79.0544 14.5 280
  80.0629 0.6 11
  81.0341 1 19
  81.0699 6.6 127
  82.0428 0.5 9
  83.0493 6.5 125
  91.0543 22.4 433
  93.0699 13.9 269
  95.0493 2.3 44
  95.0854 12.8 247
  97.0649 34.7 671
  103.0547 2.9 56
  104.064 0.8 15
  105.0697 27.1 524
  107.0495 2.6 50
  107.0852 4.4 85
  108.0561 3.4 65
  109.0649 4.8 92
  109.1023 1.6 30
  111.0808 1.4 27
  115.0551 4.1 79
  116.0631 1.8 34
  117.0699 8 154
  119.086 14.1 272
  121.0639 2 38
  121.1016 1.3 25
  122.0732 0.6 11
  123.0805 51.6 999
  127.0557 1.5 29
  128.0619 5.7 110
  129.0688 8.6 166
  130.0778 3.7 71
  131.0518 0.7 13
  131.0855 12.6 243
  133.0665 0.7 13
  133.1019 6 116
  135.0808 1 19
  135.1188 0.9 17
  137.0963 6.9 133
  141.0701 3.9 75
  142.0781 7.1 137
  143.0861 8.4 162
  144.0935 2.2 42
  145.1012 9.4 181
  147.0841 1.4 27
  147.1172 6.8 131
  152.0608 0.9 17
  153.0699 2.7 52
  154.0776 2.4 46
  155.0861 5.3 102
  156.0928 4.8 92
  157.0672 0.9 17
  157.1017 5 96
  158.1078 0.9 17
  159.0823 1.6 30
  159.1168 3.7 71
  161.0953 0.8 15
  161.1323 2.5 48
  165.0705 2.5 48
  166.0789 1.6 30
  167.0845 2.9 56
  168.0941 1.5 29
  169.1016 4.9 94
  170.1081 1.3 25
  171.0807 0.7 13
  171.1174 3.9 75
  173.0941 0.6 11
  173.1324 2.6 50
  175.114 0.7 13
  175.1505 1.4 27
  178.0772 0.8 15
  179.0853 1.9 36
  180.0929 1.4 27
  181.1021 3.9 75
  182.109 2.1 40
  183.1172 4.1 79
  185.1326 2.1 40
  187.154 0.5 9
  191.0871 0.7 13
  192.0952 0.8 15
  193.1014 2.2 42
  194.1155 0.8 15
  195.1185 3.3 63
  196.1236 0.8 15
  197.1325 2.5 48
  199.1126 2.7 52
  199.1484 1.6 30
  205.1006 0.8 15
  207.1176 1.3 25
  209.1334 1.8 34
  210.137 0.6 11
  211.147 1.3 25
  213.1262 2.6 50
  214.1365 6.8 131
  221.1338 1.2 23
  223.1506 2.3 44
  235.1444 0.6 11
  251.1794 2.3 44
//