ACCESSION: MSBNK-BAFG-CSL23111016340
RECORD_TITLE: Medroxyprogesterone; 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$NAME: Medroxyprogesterone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-0097-9700000000-6085607b38d55251b3b3
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  39.0231 2.9 67
  41.0386 5.3 122
  43.018 14.4 333
  43.0543 0.6 13
  45.0333 0.7 16
  50.015 0.7 16
  51.023 1.8 41
  53.0386 2.1 48
  55.0177 5.1 118
  55.0541 10.5 243
  57.0336 1.7 39
  59.0489 0.7 16
  65.038 2.9 67
  67.0544 24.6 570
  69.0336 1.3 30
  69.0695 4 92
  77.0387 22.3 516
  78.0461 0.5 11
  79.0541 19.3 447
  80.0614 0.9 20
  81.0331 2.8 64
  81.0695 6 139
  82.0416 1.5 34
  83.0488 6.1 141
  91.054 23.1 535
  92.0614 0.5 11
  93.0698 14.6 338
  94.0428 0.7 16
  95.0494 5.1 118
  95.0853 14.4 333
  97.0646 34.8 806
  103.0541 3.5 81
  104.0621 0.8 18
  105.0434 0.9 20
  105.0698 20.3 470
  107.0487 3.4 78
  107.0849 3.1 71
  108.0568 5.6 129
  109.0646 2.6 60
  109.1027 1 23
  111.0812 0.5 11
  115.0544 3.9 90
  116.0616 1.8 41
  117.07 5 115
  119.0855 7.9 183
  121.0651 2.4 55
  121.1021 0.9 20
  123.0804 43.1 999
  127.0545 0.9 20
  128.062 6.2 143
  129.0697 5.9 136
  130.0779 2.2 50
  131.0854 5.1 118
  133.0647 0.6 13
  133.1007 3 69
  135.0818 0.7 16
  137.0956 3.6 83
  141.0697 5.5 127
  142.0771 4.5 104
  143.0849 4.1 95
  144.0938 1.8 41
  145.1007 2.9 67
  147.0797 0.8 18
  147.117 1.3 30
  152.0617 0.8 18
  153.0692 1.5 34
  154.0777 1.8 41
  155.0586 0.7 16
  155.0852 2.8 64
  156.0934 1.7 39
  157.1017 1.7 39
  159.0819 0.9 20
  159.1187 1.2 27
  161.0954 0.6 13
  161.1317 0.5 11
  165.0696 2.1 48
  166.0774 1.4 32
  167.0854 2.3 53
  168.0931 1.7 39
  169.1008 2.8 64
  171.1191 1.6 37
  173.0953 0.6 13
  178.077 0.9 20
  179.0849 1.9 44
  180.0939 0.5 11
  181.1009 2 46
  182.1079 1.3 30
  183.1169 1.2 27
  185.1314 0.5 11
  191.0855 0.5 11
  192.0966 0.6 13
  193.1006 0.7 16
  195.1184 1.3 30
  197.1321 1 23
  199.1134 1.1 25
  199.1451 0.4 9
  213.1275 0.8 18
  214.135 0.6 13
//