ACCESSION: MSBNK-BAFG-CSL23111016339
RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; 100 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$NAME: Medroxyprogesterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.2351
CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C
CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3
CH$LINK: CAS 520-85-4
CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 12.524 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424
MS$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$SPLASH: splash10-004l-9400000000-223f3d9e3f88be2f99e9
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  37.0073 1.3 33
  38.0149 0.8 20
  39.0231 7.2 185
  41.039 7.9 203
  43.0181 15.4 397
  45.0335 0.6 15
  49.0083 0.6 15
  50.0148 2.3 59
  51.0227 7.1 183
  53.0387 4.5 116
  55.0179 5 129
  55.0539 9.1 234
  57.0338 1.3 33
  59.0497 0.5 12
  63.0234 0.7 18
  65.0385 8.4 216
  66.0471 0.9 23
  67.0541 11 283
  69.0337 1 25
  69.0699 1.8 46
  77.0385 38.7 999
  78.0464 1.7 43
  79.054 16.6 428
  80.0613 1.4 36
  81.0327 1.5 38
  81.0697 1.9 49
  82.0412 2.1 54
  83.0488 2.3 59
  89.0389 1 25
  90.0461 0.6 15
  91.0541 25.4 655
  92.0608 0.4 10
  93.0694 2.7 69
  94.041 1 25
  95.0492 1.3 33
  95.085 1.4 36
  97.0646 5.2 134
  102.0455 0.9 23
  103.0539 4.9 126
  104.062 1.1 28
  105.0452 1.9 49
  105.0694 7.8 201
  107.0493 4.3 111
  108.0567 1.9 49
  109.0644 0.6 15
  115.0537 11 283
  116.0621 2.2 56
  117.0695 3.9 100
  119.0848 1.2 30
  121.065 0.6 15
  123.0798 2.1 54
  126.0469 0.5 12
  127.054 2.6 67
  128.0617 11.9 307
  129.0695 5.4 139
  130.08 0.8 20
  131.0504 0.5 12
  131.0853 1.6 41
  141.0693 6.7 172
  142.0776 1.6 41
  143.0857 1.2 30
  151.0528 0.5 12
  152.062 2.9 74
  153.0697 3.5 90
  154.0774 1.5 38
  155.0616 1.1 28
  155.0861 1.4 36
  165.0695 4.8 123
  166.0776 1.1 28
  167.0849 0.9 23
  168.0936 0.5 12
  178.0763 1.9 49
  179.0851 1.3 33
  180.0914 0.4 10
  189.0702 0.7 18
  191.0855 0.8 20
//