ACCESSION: MSBNK-BAFG-CSL23111012790
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 80 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$NAME: Cyproterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₇ClO₃
CH$EXACT_MASS: 374.1649
CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O
CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3
CH$LINK: CAS 2098-66-0
CH$LINK: INCHIKEY DUSHUSLJJMDGTE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 11.881 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 375.1721
MS$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$SPLASH: splash10-00mo-1930000000-899db485797c941b4b0f
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  41.0398 0.4 39
  43.0181 4 391
  55.0537 0.6 58
  59.0499 0.5 48
  65.038 0.8 78
  67.054 0.5 48
  77.0384 4.8 470
  79.0544 2.8 274
  83.0499 0.5 48
  87.0468 0.4 39
  91.0539 10 979
  93.0708 1.5 146
  102.0493 0.4 39
  103.0541 1.4 137
  104.0609 0.5 48
  105.0698 5.3 519
  107.0503 1.1 107
  107.0854 0.7 68
  111.0833 0.4 39
  115.0547 6.7 656
  116.0622 1.3 127
  117.0698 2.2 215
  119.0833 0.9 88
  125.0132 0.5 48
  127.0546 3.3 323
  128.0619 8 783
  129.0699 4.8 470
  130.076 0.8 78
  131.0488 1.5 146
  131.0852 1 97
  133.0638 0.5 48
  133.1003 0.7 68
  139.0324 0.6 58
  139.0539 0.8 78
  141.0701 8.5 832
  142.0782 3.3 323
  143.0864 1.4 137
  144.0569 1.1 107
  145.0633 1.4 137
  151.0535 1.1 107
  152.0628 4.1 401
  153.07 5.7 558
  154.0766 1.7 166
  155.0851 2.6 254
  156.096 0.4 39
  157.0637 1.6 156
  158.0751 0.9 88
  162.0261 0.5 48
  164.0611 0.5 48
  165.07 10.2 999
  166.0772 3 293
  167.0852 3.4 333
  168.0916 0.5 48
  169.0648 1.3 127
  169.1026 1 97
  170.0762 0.5 48
  171.0786 0.6 58
  176.0627 0.7 68
  177.0707 1.2 117
  178.0788 7.8 763
  179.0843 5.8 568
  180.0945 1.6 156
  181.0647 1.6 156
  181.1014 1.4 137
  182.0722 0.6 58
  182.1035 0.4 39
  183.0816 0.8 78
  189.0698 3.2 313
  190.078 3.6 352
  191.0312 0.5 48
  191.0861 5.1 499
  192.0931 3.1 303
  193.064 0.4 39
  193.1011 2.6 254
  194.0755 1 97
  194.1074 0.6 58
  195.0794 1.6 156
  201.0637 0.7 68
  202.0764 4.6 450
  203.086 4.8 470
  204.0951 2.2 215
  205.0411 0.5 48
  205.1001 3.1 303
  206.1092 1 97
  207.0803 1.7 166
  207.1177 1.2 117
  208.089 1.8 176
  209.0948 1 97
  215.0854 4.5 440
  216.0919 1.1 107
  217.1034 2.9 284
  218.1088 0.8 78
  219.0791 1.1 107
  219.1122 1 97
  220.0887 0.8 78
  221.0965 1.5 146
  222.0993 1 97
  227.0825 0.8 78
  228.0905 0.7 68
  229.1019 1.2 117
  230.1102 0.6 58
  231.0782 0.9 88
  231.1174 1.1 107
  232.0943 0.5 48
  233.1003 1.4 137
  233.1386 0.6 58
  234.1252 0.5 48
  235.1087 0.5 48
  240.0894 0.4 39
  245.0962 0.4 39
  246.1449 0.5 48
  248.1206 0.9 88
  249.1247 1.1 107
  262.0946 0.5 48
//