ACCESSION: MSBNK-BAFG-CSL23111012786
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-002f-1930000000-38942d7f407492d4e679
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  43.0178 4.5 510
  55.0533 0.7 79
  59.0499 0.8 90
  65.0394 0.6 68
  67.0553 0.8 90
  77.0387 3.3 374
  79.0541 2.6 295
  81.0697 0.8 90
  83.0491 0.5 56
  87.0439 0.5 56
  91.0538 8.8 999
  93.069 1.8 204
  94.0396 0.5 56
  95.0474 0.4 45
  95.0836 0.6 68
  103.0549 1.3 147
  105.0705 6.4 726
  107.0497 0.8 90
  107.0858 0.9 102
  109.0634 0.5 56
  111.0812 1 113
  115.0534 4.5 510
  116.061 1.4 158
  117.0696 3 340
  119.0854 2.3 261
  121.063 0.7 79
  121.0971 0.5 56
  127.055 2.3 261
  128.0617 5.4 613
  129.0691 4 454
  130.0773 1.3 147
  131.0478 1 113
  131.0844 1.8 204
  133.0623 0.5 56
  133.1018 1.4 158
  139.0298 0.5 56
  141.0697 7.5 851
  142.0766 4.8 544
  143.0868 2.6 295
  144.0576 1.2 136
  145.0636 1.4 158
  145.0994 0.7 79
  146.0735 0.5 56
  152.0623 2.1 238
  153.0701 4.4 499
  154.0778 1.6 181
  155.0859 3.1 351
  156.095 1 113
  157.0633 1.5 170
  157.0988 0.7 79
  158.0686 0.6 68
  159.0853 0.7 79
  165.0688 8.1 919
  166.0785 2.8 317
  167.0858 4.1 465
  168.0606 0.6 68
  168.0939 1.2 136
  169.0648 2 227
  169.0993 1.4 158
  170.0731 0.6 68
  171.0786 1.2 136
  171.1188 0.5 56
  175.0299 0.5 56
  178.0765 4.7 533
  179.0847 6.8 771
  180.0924 1.8 204
  181.065 1.5 170
  181.0986 2.6 295
  182.0707 0.5 56
  183.0784 1.2 136
  183.1168 0.6 68
  185.1369 0.5 56
  189.0713 2.3 261
  190.0782 1.6 181
  191.0254 0.5 56
  191.0843 5.1 578
  192.0934 2.5 283
  193.1014 3.8 431
  194.0715 1 113
  194.1126 0.7 79
  195.0821 2.2 249
  195.1163 1.4 158
  196.0882 0.5 56
  197.0991 0.6 68
  201.0699 0.4 45
  202.0736 2.6 295
  203.0843 4.5 510
  204.0942 1.6 181
  205.0421 0.8 90
  205.1008 3.5 397
  206.1092 1.2 136
  207.0784 1.4 158
  207.1168 1.9 215
  208.0871 1.7 192
  208.1091 0.7 79
  209.0955 1.2 136
  209.1366 0.6 68
  211.1033 0.5 56
  213.0518 0.4 45
  215.0855 2.6 295
  216.0899 1.9 215
  217.1035 2.4 272
  218.1057 1.2 136
  219.0789 0.7 79
  219.1163 2 227
  220.0831 0.8 90
  220.1229 0.5 56
  221.0952 2.5 283
  221.1277 0.9 102
  222.0953 0.5 56
  223.1186 0.6 68
  223.1336 0.4 45
  229.1007 1.8 204
  230.1078 1.2 136
  231.068 0.4 45
  231.1147 1.6 181
  232.093 0.6 68
  233.0964 1.7 192
  233.1322 0.9 102
  234.1008 1 113
  235.1159 1.6 181
  235.1482 0.5 56
  239.0874 0.6 68
  243.1107 0.5 56
  245.0962 0.7 79
  245.1295 1.3 147
  247.1097 1.1 124
  248.119 1 113
  249.1263 0.5 56
  249.1411 0.4 45
  259.1124 0.4 45
  261.1616 0.4 45
  263.1468 1.4 158
  277.1274 0.5 56
//