ACCESSION: MSBNK-BAFG-CSL23111012792
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0bu3-1980000000-871c5dc02ac2a1d327a9
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
  43.0179 3.9 330
  59.0483 0.5 42
  67.0544 0.8 67
  77.0387 1.5 126
  79.0548 1.7 143
  81.0691 1.2 101
  83.0492 1.1 93
  87.0462 1.6 135
  91.0545 3.9 330
  93.0704 2.5 211
  95.0509 0.5 42
  95.0865 0.7 59
  103.0537 0.4 33
  105.07 6.3 533
  107.0479 0.6 50
  107.0857 2.1 177
  109.0647 1.7 143
  111.0798 1.8 152
  115.056 1.5 126
  116.06 0.5 42
  117.0689 2.3 194
  119.0855 3.2 270
  121.0636 2 169
  121.1016 1.2 101
  123.0816 1.1 93
  127.0556 1.2 101
  128.0608 2 169
  129.0691 3.2 270
  130.0776 0.9 76
  131.0495 0.9 76
  131.0857 2.7 228
  133.0621 0.5 42
  133.1005 4.9 414
  135.0808 0.7 59
  135.1188 0.7 59
  137.0916 0.4 33
  141.0701 3.4 287
  142.0768 3.3 279
  143.0861 4.3 364
  144.0597 1 84
  144.0933 0.5 42
  145.0655 2.2 186
  145.1006 2.4 203
  146.0744 1 84
  147.079 1.5 126
  147.1164 2.9 245
  149.0964 0.5 42
  151.0305 0.5 42
  151.1122 0.6 50
  152.0619 1.4 118
  153.046 0.8 67
  153.072 1.7 143
  154.0789 1.2 101
  155.0239 0.8 67
  155.0872 4.4 372
  156.0917 1.1 93
  157.0654 1.5 126
  157.1008 3.4 287
  158.0724 1 84
  159.079 2 169
  159.1156 1.6 135
  163.0284 0.6 50
  165.0436 0.7 59
  165.0688 3.5 296
  166.0778 1.3 110
  167.0595 0.5 42
  167.0855 2.4 203
  168.0537 0.5 42
  168.093 1.2 101
  169.0444 0.4 33
  169.0663 1 84
  169.1012 2.2 186
  171.0814 2.2 186
  171.1184 1.4 118
  172.0869 0.9 76
  173.0968 1.2 101
  175.024 0.8 67
  175.1124 1.2 101
  177.0467 1.9 160
  177.1324 0.4 33
  178.0769 1.8 152
  179.0266 0.5 42
  179.0627 0.5 42
  179.086 3.9 330
  180.092 1.7 143
  181.042 1.4 118
  181.0644 1.2 101
  181.1004 4.2 355
  182.0745 0.6 50
  182.1087 2 169
  183.082 2 169
  183.1185 3.2 270
  184.0901 2.1 177
  185.0953 3.3 279
  189.0466 1.2 101
  189.1288 0.4 33
  190.0759 0.7 59
  191.0284 2.3 194
  191.0624 1.2 101
  191.0852 1.2 101
  192.0935 1.8 152
  193.042 1.1 93
  193.0976 6 507
  194.1093 2.2 186
  195.0803 1.8 152
  195.117 4.1 347
  196.0861 0.9 76
  196.1253 1.2 101
  197.0961 1.2 101
  197.1306 1.4 118
  198.1007 0.7 59
  199.1086 0.5 42
  201.0458 1 84
  202.0785 0.7 59
  203.0621 1.3 110
  203.0833 1.9 160
  204.0973 1.3 110
  205.0401 1.7 143
  205.0755 0.7 59
  205.103 3.5 296
  206.1085 1.9 160
  207.0753 1.1 93
  207.1182 4.5 380
  208.0911 1.4 118
  208.1268 1 84
  209.098 2.5 211
  209.133 2.5 211
  210.1053 1 84
  210.142 1 84
  211.1119 1.3 110
  213.048 0.6 50
  215.0608 0.4 33
  215.0863 0.9 76
  216.0973 0.9 76
  217.098 2.8 237
  218.1087 2.3 194
  219.0568 2.7 228
  219.078 0.8 67
  219.1185 3.6 304
  220.0851 0.7 59
  220.1246 2.4 203
  221.0743 0.5 42
  221.0961 2.7 228
  221.1288 3 253
  222.1026 1.4 118
  222.1393 0.8 67
  223.1133 3.6 304
  223.1448 1.3 110
  224.1191 0.6 50
  225.1251 0.9 76
  227.0583 0.5 42
  229.0975 1.4 118
  230.0854 0.5 42
  230.1081 1 84
  231.0858 1.1 93
  231.1154 2.4 203
  232.1234 1.7 143
  233.099 0.9 76
  233.131 3.2 270
  234.1035 1 84
  234.1383 1 84
  235.114 3.6 304
  235.1489 3.8 321
  236.1185 2.1 177
  237.1282 3.3 279
  237.1603 0.6 50
  238.1357 0.7 59
  239.0686 0.7 59
  239.1441 0.7 59
  241.0843 1.1 93
  243.0861 0.6 50
  243.1171 0.7 59
  244.1194 0.9 76
  245.0704 0.6 50
  245.0977 0.7 59
  245.1334 2.5 211
  246.1362 0.8 67
  246.1491 0.6 50
  247.111 1.7 143
  247.1499 1.2 101
  248.1178 2.5 211
  249.1293 2.7 228
  249.1657 1.3 110
  250.1351 1.5 126
  250.1721 0.7 59
  251.1433 2.6 220
  251.1795 1.5 126
  253.1612 0.6 50
  255.1116 1.4 118
  257.0763 0.8 67
  259.1126 1.1 93
  259.1477 1.1 93
  260.1238 0.7 59
  260.1531 1 84
  261.1263 1 84
  261.1673 2.3 194
  262.1392 1.5 126
  263.1433 11.8 999
  264.1523 1.1 93
  265.1587 1.1 93
  271.0957 0.6 50
  271.1255 0.6 50
  273.1255 1 84
  274.14 0.7 59
  277.1236 0.6 50
  277.1577 3.3 279
  278.1325 0.8 67
  278.1699 1.8 152
  279.1748 6.1 516
  285.1601 0.4 33
  288.1529 0.7 59
  293.1549 3.4 287
  293.1791 0.4 33
  299.1155 1.4 118
  303.1773 0.6 50
  306.1631 0.8 67
  313.127 1.1 93
  314.148 0.8 67
  315.1381 0.7 59
  321.1824 1 84
//