ACCESSION: MSBNK-BAFG-CSL23111012794
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fvl-2920000000-a5f1b6ffa42179570fd9
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  39.0229 0.5 44
  43.018 3.5 312
  51.023 0.4 35
  65.0385 1.8 160
  76.0321 0.5 44
  77.0384 6.7 597
  78.0467 0.5 44
  79.0538 1.6 142
  89.0384 1.1 98
  91.0545 7.6 677
  93.0691 0.5 44
  102.0451 0.9 80
  103.0544 1.8 160
  105.0684 1.7 151
  115.0544 11 981
  116.0612 0.9 80
  117.0694 1 89
  126.0475 0.8 71
  127.0552 3.5 312
  128.0615 8.7 776
  129.0696 1.8 160
  131.047 0.8 71
  139.055 1.2 107
  140.0624 0.5 44
  141.0697 6.7 597
  142.0782 0.5 44
  151.0534 2.2 196
  152.0615 8.5 758
  153.071 2.6 231
  154.0725 0.4 35
  155.0858 0.7 62
  157.0628 0.4 35
  163.0535 0.7 62
  164.0622 1.4 124
  165.0695 11.2 999
  166.0775 1 89
  167.0869 0.5 44
  176.0619 2.3 205
  177.0693 1.5 133
  178.0773 8.2 731
  179.0852 2.3 205
  181.0651 0.7 62
  188.0661 0.7 62
  189.0691 7.7 686
  190.0768 2.4 214
  191.0871 2.2 196
  192.0878 0.5 44
  194.073 0.5 44
  201.0685 1.5 133
  202.076 6.4 570
  203.0857 2.2 196
  204.0909 0.8 71
  205.0607 0.5 44
  207.0832 0.5 44
  213.0669 0.9 80
  214.0775 0.4 35
  215.0853 3.6 321
  216.0971 0.7 62
  218.0745 0.6 53
  226.0743 0.8 71
  227.0832 0.6 53
  228.0962 0.8 71
  229.1023 0.6 53
  231.0815 1.2 107
  245.1002 0.4 35
//