ACCESSION: MSBNK-BAFG-CSL23111016341
RECORD_TITLE: Medroxyprogesterone; 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$NAME: Medroxyprogesterone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-004l-9500000000-ea83751350efbbe64d18
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  37.0066 0.8 23
  38.0036 0.4 11
  38.0154 0.8 23
  39.0227 5.1 148
  41.039 8.1 235
  43.018 13.2 384
  43.0538 0.4 11
  45.034 0.7 20
  50.0151 1.3 37
  51.023 4.2 122
  53.0387 4 116
  55.0178 4.8 139
  55.0542 10.3 299
  57.0335 1.3 37
  59.0489 0.4 11
  65.0383 6.9 200
  66.0465 0.6 17
  67.0541 15.5 451
  69.033 1.1 32
  69.0695 2.1 61
  77.0385 34.3 999
  78.046 1.2 34
  79.0541 17.8 518
  80.0615 1.7 49
  81.0326 1.3 37
  81.0697 3.2 93
  82.0405 1.5 43
  83.0497 2.8 81
  89.0389 0.6 17
  91.0537 27.2 792
  92.061 0.4 11
  93.0691 4.7 136
  94.0409 1.1 32
  95.0488 2.3 66
  95.0851 3.2 93
  97.0643 9.3 270
  103.0539 4.8 139
  104.0613 0.9 26
  105.0452 1.9 55
  105.0695 10 291
  107.0489 3.9 113
  107.0865 0.4 11
  108.0559 2.6 75
  109.0648 0.7 20
  115.054 9 262
  116.0614 2.7 78
  117.0692 4.3 125
  119.0846 2.3 66
  121.0635 0.9 26
  123.0806 4.5 131
  127.0544 2.6 75
  128.0621 11 320
  129.0697 6.3 183
  130.0771 2 58
  131.0847 2.1 61
  133.0644 0.5 14
  133.1005 0.7 20
  141.0698 7.5 218
  142.0763 2.4 69
  143.0854 1.5 43
  145.1003 0.7 20
  152.0619 1.6 46
  153.0697 3.7 107
  154.0785 1.4 40
  155.0625 0.8 23
  155.085 2.2 64
  156.0936 0.9 26
  165.0693 3.9 113
  166.0774 1.4 40
  167.0862 1.4 40
  169.1005 0.8 23
  178.0778 1.3 37
  179.0847 1.5 43
  180.0937 0.5 14
  181.0999 0.8 23
  183.1139 0.5 14
  191.0847 0.4 11
  193.1026 0.9 26
//