ACCESSION: MSBNK-BAFG-CSL23111012791
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gdi-2910000000-b4a399f4c707cd4096f6
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  39.0222 0.8 57
  41.0391 0.4 28
  43.018 4.7 335
  51.0229 0.9 64
  55.0545 0.4 28
  63.0236 0.4 28
  65.0389 2.1 149
  77.0392 8 570
  78.0456 0.7 49
  79.0538 1.7 121
  89.0386 1.6 114
  91.055 7.7 549
  93.072 0.4 28
  102.0453 1.4 99
  103.053 1.4 99
  105.0702 1.3 92
  107.0494 0.5 35
  114.046 0.5 35
  115.0543 14 999
  116.0594 0.5 35
  117.0692 0.6 42
  126.0463 1.5 107
  127.0536 4.6 328
  128.0625 9.3 663
  129.0696 1.4 99
  131.0495 0.6 42
  132.0584 0.4 28
  139.0549 2 142
  140.0607 0.5 35
  141.0704 5 356
  150.049 1 71
  151.0554 3 214
  152.0621 10.3 734
  153.0703 3 214
  154.0786 0.4 28
  163.0565 1.3 92
  164.0649 1.7 121
  165.071 11.7 834
  166.0758 1.1 78
  167.088 0.6 42
  176.0622 2.9 206
  177.069 1.8 128
  178.0786 7 499
  179.0848 1.1 78
  181.0664 0.8 57
  187.0524 0.4 28
  188.0632 0.9 64
  189.0702 8.1 577
  190.0771 1.8 128
  191.0852 1.6 114
  192.0939 0.4 28
  194.0713 0.5 35
  200.0614 1.3 92
  201.0723 1.6 114
  202.0783 7 499
  203.0866 2.2 156
  204.0893 0.4 28
  207.0717 0.7 49
  213.0678 1.2 85
  215.084 3.1 221
  218.0699 0.6 42
  227.0786 0.6 42
  228.0909 0.6 42
  231.0816 1 71
//