ACCESSION: MSBNK-BAFG-CSL23111012788
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0gdi-3910000000-3bb030e3fb276174b941
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.0234 0.9 80
  43.0183 4 356
  51.0231 2.4 214
  63.0232 1 89
  65.0392 2.6 231
  75.0238 0.6 53
  76.031 1 89
  77.0387 6.6 588
  78.0462 0.7 62
  79.0545 0.6 53
  89.0388 2.6 231
  91.0545 3.1 276
  102.0462 2.5 222
  103.0543 0.7 62
  114.0447 0.7 62
  115.0541 11.2 999
  126.0454 1.5 133
  127.0541 2.9 258
  128.0618 5 445
  139.0545 2.5 222
  141.071 1.1 98
  150.0451 1.8 160
  151.0541 3.9 347
  152.0627 6.9 615
  153.0744 0.8 71
  163.0548 3.4 303
  164.0612 2.5 222
  165.0701 5.5 490
  175.0546 0.6 53
  176.0611 2.9 258
  177.0714 1.3 115
  178.0771 2 178
  187.0562 1.5 133
  188.0644 0.8 71
  189.0682 5.9 526
  190.0756 0.4 35
  200.0619 2.1 187
  201.0721 1.8 160
  202.0754 3.1 276
  213.0707 1.4 124
  215.0821 0.4 35
  226.0798 1.2 107
//