ACCESSION: MSBNK-BAFG-CSL23111012784
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gdi-2910000000-383ea027e29638ba6f4a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  39.0229 0.6 46
  41.0382 0.5 38
  43.0183 3.1 240
  51.0229 1.1 85
  65.0386 2.1 162
  77.0389 7.1 549
  78.0477 1 77
  79.0545 1 77
  89.0388 1.8 139
  91.0547 5.7 441
  102.0453 1.5 116
  103.0546 1.6 123
  105.0708 0.5 38
  114.0487 0.4 30
  115.0541 12.9 999
  116.0636 0.6 46
  126.0466 1.7 131
  127.0551 3.9 302
  128.0619 6.3 487
  129.0694 0.9 69
  131.0488 0.8 61
  139.0539 2.5 193
  141.0696 4.1 317
  150.045 0.9 69
  151.0532 4 309
  152.063 8.9 689
  153.0695 1.5 116
  163.0548 1.2 92
  164.0649 2.3 178
  165.0695 10.5 813
  176.0629 2.9 224
  177.0701 2 154
  178.0776 4.3 333
  188.0631 0.8 61
  189.0704 8 619
  190.079 0.9 69
  191.0841 0.9 69
  200.0594 1.7 131
  201.0702 1.3 100
  202.0783 5.8 449
  203.0858 0.9 69
  213.0697 1.2 92
  214.0809 0.4 30
  215.083 2 154
  215.0955 0.8 61
  226.0757 1.5 116
  227.0804 0.4 30
  228.0913 1.1 85
  231.0805 0.5 38
//