ACCESSION: MSBNK-BAFG-CSL23111012782
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-004i-0169000000-e59592c1f0283100b8dc
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  107.0856 1.6 12
  111.0804 1.7 12
  119.0854 1.9 14
  133.1012 4.4 33
  143.0859 1.4 10
  145.1034 2.2 16
  147.0793 1.4 10
  147.1165 5.2 39
  155.0863 1.4 10
  157.1022 2 15
  159.0806 1.5 11
  159.1158 1.5 11
  171.1184 1.8 13
  175.1125 4.7 35
  177.0461 1.5 11
  181.0399 2.6 19
  183.1172 2.5 18
  185.0963 3.1 23
  189.1262 1.7 12
  193.1003 1.8 13
  195.1159 2.4 18
  199.1086 1.5 11
  201.1261 1.4 10
  203.0631 1.4 10
  205.0427 2.7 20
  205.1006 1.8 13
  207.0556 1.4 10
  207.1165 2.1 15
  209.132 1.8 13
  211.1158 1.5 11
  219.0568 13.5 102
  219.1185 1.5 11
  221.0729 1.8 13
  221.1306 1.9 14
  223.1122 2.2 16
  225.1294 1.6 12
  229.0839 1.4 10
  231.1028 1.5 11
  233.1332 3.2 24
  235.1114 1.6 12
  235.1467 4.1 31
  237.1259 3.1 23
  237.1607 1.6 12
  239.1416 2.7 20
  243.1134 1.4 10
  245.0723 4 30
  246.1408 1.6 12
  247.1474 3.1 23
  249.1276 2.1 15
  249.1652 4.5 34
  251.1428 6.1 46
  251.179 1.9 14
  253.1569 1.5 11
  257.1107 1.7 12
  259.0908 2.2 16
  259.1508 2.4 18
  260.1569 2.1 15
  261.1621 6.5 49
  263.1422 8.6 65
  264.1504 1.5 11
  265.1546 2.3 17
  271.1291 1.4 10
  273.1015 3.6 27
  273.1627 1.8 13
  275.1197 1.3 9
  275.1784 2.4 18
  277.1583 8.6 65
  278.1644 9.2 69
  279.1743 22.2 167
  285.1061 1.7 12
  285.1645 1.4 10
  287.1193 2.3 17
  288.1506 2.2 16
  289.1379 1.6 12
  293.1541 13.3 100
  293.1903 4.4 33
  295.1675 1.5 11
  297.1385 2.2 16
  297.1821 2.1 15
  299.1174 3.3 24
  301.1337 2.6 19
  303.1749 9.9 74
  306.1619 4.2 31
  313.1334 13.1 99
  314.1444 10.3 77
  315.1495 12.2 92
  321.1858 61.6 465
  322.1916 1.6 12
  329.1665 3.9 29
  339.1492 3.9 29
  339.1952 2.3 17
  357.161 26.8 202
  375.1716 132.1 999
//