ACCESSION: MSBNK-BAFG-CSL23111012783
RECORD_TITLE: Cyproterone; 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$NAME: Cyproterone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-0fvl-2920000000-9b65a36b9ef7ae2911be
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  41.0381 0.4 30
  43.0185 4.6 345
  51.0227 0.5 37
  55.0545 0.5 37
  59.0501 0.4 30
  65.0383 1.3 97
  67.0559 0.6 45
  77.039 7.2 540
  79.0553 2.4 180
  81.0703 0.4 30
  89.0394 0.9 67
  91.0546 8.9 668
  93.069 0.7 52
  94.0422 0.6 45
  102.0465 0.6 45
  103.0547 2 150
  105.0704 2.5 187
  107.0504 0.5 37
  115.0539 12.4 931
  116.0622 1.4 105
  117.0695 1 75
  125.0142 0.6 45
  126.0496 1.1 82
  127.0548 4.6 345
  128.0619 9.8 736
  129.069 2.4 180
  131.0489 1 75
  131.084 0.5 37
  139.0534 2 150
  140.064 0.6 45
  141.0702 7.9 593
  142.0781 2 150
  143.087 0.7 52
  145.0667 0.5 37
  150.0464 0.4 30
  151.0552 1.7 127
  152.0636 6.6 495
  153.0698 4.4 330
  154.0788 1.2 90
  155.0561 0.5 37
  155.0849 1.2 90
  157.0662 0.6 45
  162.0224 0.4 30
  163.0565 0.6 45
  164.0678 0.7 52
  165.0704 13.3 999
  166.0759 2 150
  167.0854 1.2 90
  169.0635 0.6 45
  176.0634 1.8 135
  177.0685 1.3 97
  178.0784 9.3 698
  179.0856 3.7 277
  180.0927 0.5 37
  181.0605 0.5 37
  181.0714 0.9 67
  189.0692 7.1 533
  190.0771 2.6 195
  191.0844 4.2 315
  192.0931 1.3 97
  193.0954 0.4 30
  195.0805 0.4 30
  201.0695 0.5 37
  202.0779 8.4 630
  203.0864 3.6 270
  204.0918 1.2 90
  205.1044 1.2 90
  207.0806 1.1 82
  213.0708 0.5 37
  214.0791 0.7 52
  215.0844 4.6 345
  216.0936 1 75
  217.1031 1.2 90
  218.075 0.6 45
  219.0835 0.5 37
  219.1144 0.4 30
  221.0933 0.5 37
  226.0759 0.8 60
  229.1024 1 75
  231.0837 1 75
  232.0865 0.7 52
  233.0964 0.4 30
  239.0808 0.8 60
  245.096 1 75
//