ACCESSION: MSBNK-BAFG-CSL23111012793
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-004i-0591000000-b3702f2c80ce224bfbc1
PK$NUM_PEAK: 234
PK$PEAK: m/z int. rel.int.
  43.0178 2.5 185
  67.0536 0.5 37
  79.0534 0.8 59
  81.0697 0.7 51
  83.049 0.8 59
  85.0648 0.7 51
  87.0444 1.6 118
  91.0546 1.4 103
  93.0696 1.6 118
  95.0493 0.5 37
  95.0847 0.7 51
  97.0647 0.6 44
  105.0698 2.8 207
  107.0511 0.5 37
  107.0853 1.3 96
  109.0646 1.1 81
  109.1006 0.9 66
  111.0817 2.3 170
  115.0516 0.5 37
  117.07 0.9 66
  119.0858 2.3 170
  121.0649 1.7 125
  121.1026 1.4 103
  123.079 0.7 51
  127.0564 0.5 37
  128.0603 0.4 29
  129.0712 1.1 81
  130.0775 0.4 29
  131.0863 1.8 133
  133.0653 0.7 51
  133.1006 4.6 340
  135.0802 0.9 66
  135.1145 0.7 51
  137.0968 0.5 37
  141.0696 1.2 88
  142.0786 1.1 81
  143.0865 2.4 177
  145.0649 1.5 111
  145.1016 2.5 185
  147.0808 1.2 88
  147.1154 4.7 347
  149.0968 0.8 59
  153.0496 0.5 37
  154.0775 0.5 37
  155.0264 0.5 37
  155.0855 2.4 177
  156.0936 0.8 59
  157.0644 0.5 37
  157.1001 3 222
  158.0743 1 74
  159.0796 2.3 170
  159.1187 1.8 133
  163.0336 0.5 37
  163.1105 0.8 59
  165.046 0.4 29
  165.0721 0.9 66
  167.0256 0.8 59
  167.0864 1.8 133
  168.0944 0.6 44
  169.0428 0.7 51
  169.1015 1.5 111
  170.0739 0.4 29
  171.0791 1.3 96
  171.1171 1.6 118
  173.0971 1.2 88
  175.1127 3.3 244
  177.0474 2 148
  177.1236 0.4 29
  178.0789 0.8 59
  179.0223 0.9 66
  179.0848 1.3 96
  180.0945 0.6 44
  181.0422 2.4 177
  181.0751 0.4 29
  181.1035 2.5 185
  182.1104 0.8 59
  183.0557 0.6 44
  183.0788 1.5 111
  183.116 2.7 199
  184.0893 1.9 140
  184.1253 0.8 59
  185.0965 3.3 244
  185.1294 0.8 59
  187.1113 0.8 59
  189.0467 1.4 103
  191.0285 1.4 103
  191.0616 1.5 111
  191.084 0.9 66
  192.0956 1.6 118
  193.0422 1.7 125
  193.1017 2.9 214
  193.118 0.6 44
  194.1099 1.4 103
  195.0602 0.8 59
  195.0802 0.6 44
  195.1176 3.8 281
  196.123 0.9 66
  197.0927 1.3 96
  197.1341 0.8 59
  198.1037 0.6 44
  199.1115 1.5 111
  201.0481 0.6 44
  201.1266 0.8 59
  203.064 1.6 118
  203.1017 0.6 44
  204.093 0.6 44
  205.0447 2.1 155
  205.0788 0.7 51
  205.1017 2 148
  206.1049 0.7 51
  207.0533 1 74
  207.066 0.8 59
  207.1164 4.1 303
  208.1241 0.8 59
  209.0959 1.2 88
  209.1352 2 148
  210.1042 0.6 44
  210.1377 0.6 44
  211.1122 1.2 88
  211.1479 0.5 37
  213.1263 0.5 37
  215.0715 0.5 37
  217.0758 1.1 81
  217.0994 1.7 125
  218.1119 1.1 81
  219.0572 10.4 769
  219.0976 0.4 29
  219.12 2.6 192
  220.1283 1 74
  221.1031 1.8 133
  221.1333 3.2 236
  222.1018 0.8 59
  222.1349 0.4 29
  223.1159 2.5 185
  223.1491 2 148
  224.1195 0.5 37
  225.1307 1 74
  227.0622 0.4 29
  227.1464 0.4 29
  229.0757 0.8 59
  230.112 0.5 37
  231.1128 1.1 81
  231.1243 0.6 44
  232.1214 1.3 96
  233.0682 0.5 37
  233.0973 0.5 37
  233.1313 2.8 207
  234.0962 0.4 29
  234.1395 1.2 88
  235.1138 2.9 214
  235.1477 4.1 303
  236.1215 2.1 155
  236.152 1.4 103
  237.1274 2.9 214
  237.168 1.1 81
  238.1319 0.7 51
  239.1417 1.2 88
  241.0846 0.8 59
  243.0944 1.2 88
  243.1147 0.9 66
  244.1218 0.7 51
  245.0734 2.3 170
  245.1081 0.6 44
  245.1291 1.8 133
  246.113 0.4 29
  246.1396 1.3 96
  247.1095 0.6 44
  247.1482 2 148
  248.1165 0.9 66
  249.1264 2.2 162
  249.1637 3.4 251
  250.1314 1.4 103
  250.1724 1.1 81
  251.1408 3.4 251
  251.1776 1.8 133
  253.1547 0.8 59
  255.094 1.4 103
  257.0721 0.7 51
  257.1139 0.5 37
  259.0864 0.6 44
  259.1137 0.6 44
  259.1444 2.2 162
  260.1573 1.3 96
  261.1199 0.6 44
  261.163 4.1 303
  262.1322 1.3 96
  262.1662 0.5 37
  263.1444 10.7 791
  264.1458 1.4 103
  265.1528 1 74
  265.1834 0.7 51
  269.1132 0.7 51
  270.1324 1.3 96
  271.0853 0.8 59
  271.1246 0.5 37
  273.1061 1.4 103
  273.1311 1.2 88
  274.1359 0.9 66
  275.1266 0.5 37
  275.1817 1.4 103
  277.1606 7.1 525
  278.1647 6.2 458
  279.1746 13.5 999
  281.1095 0.6 44
  285.1015 0.8 59
  285.1509 0.6 44
  285.1681 0.6 44
  287.1098 0.7 51
  287.1287 0.6 44
  288.1451 1.3 96
  288.1624 0.5 37
  289.1601 0.5 37
  291.1398 0.9 66
  291.1791 0.4 29
  293.1531 7.1 525
  293.1941 1.7 125
  295.1631 0.5 37
  297.1418 0.6 44
  297.1891 0.6 44
  299.1195 2.5 185
  301.1401 1 74
  303.1726 2.8 207
  306.162 1.9 140
  313.136 5.1 377
  314.1463 3.9 288
  315.1489 1.8 133
  315.1661 0.6 44
  321.1864 9.2 680
  322.1955 0.6 44
  332.1193 0.5 37
  339.1483 1 74
  339.1946 1.2 88
  357.1661 2 148
  375.1654 5.6 414
//