ACCESSION: MSBNK-BAFG-CSL23111012781
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0gdr-2910000000-50e45d9b3438d2a0f45b
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.0228 0.5 46
  43.0181 2.2 205
  51.0226 0.9 84
  63.0237 0.8 74
  65.0383 1.8 168
  75.0216 0.4 37
  76.0295 0.5 46
  77.0386 6.1 569
  78.0453 0.9 84
  79.0547 0.7 65
  89.0394 1.9 177
  91.0547 3.6 336
  102.0474 1.9 177
  103.0547 1 93
  114.0464 0.4 37
  115.0543 10.7 999
  116.0617 0.6 56
  126.046 1.4 130
  127.0546 2.9 270
  128.0621 5.7 532
  129.0695 0.8 74
  139.0544 3.3 308
  141.0691 1.7 158
  150.0477 1.4 130
  151.0553 3.8 354
  152.0624 8.4 784
  153.0701 1.4 130
  163.0541 2.7 252
  164.0631 2 186
  165.0696 7.5 700
  176.0628 2.9 270
  177.07 1.3 121
  178.08 2.6 242
  187.0567 1 93
  188.0603 1.3 121
  189.0693 7 653
  190.08 1.1 102
  200.0624 2.4 224
  201.0695 1.5 140
  202.0775 4.1 382
  203.0855 0.6 56
  213.0701 1.4 130
  215.0897 0.8 74
  226.0759 0.9 84
  228.094 0.4 37
  231.0742 0.4 37
//