ACCESSION: MSBNK-BAFG-CSL23111012785
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0006-1950000000-d63a27c918e0c6040a7a
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
  43.0178 4.5 569
  55.0542 0.6 75
  59.0493 0.8 101
  67.0552 1 126
  77.0388 2.2 278
  79.054 2.4 303
  81.0698 1.2 151
  83.0475 0.8 101
  87.0451 1.2 151
  91.0542 7.9 999
  93.0694 3 379
  95.0867 0.5 63
  103.0555 1.1 139
  105.0699 6.8 859
  107.0491 0.5 63
  107.0856 1.5 189
  109.0638 0.6 75
  111.0806 1.4 177
  115.054 3 379
  116.0615 0.7 88
  117.0694 2.8 354
  119.0853 2.8 354
  121.0646 1.4 177
  121.1028 0.6 75
  123.0807 0.6 75
  127.054 1.8 227
  128.0616 3.8 480
  129.0696 4.5 569
  130.077 1 126
  131.0491 1.4 177
  131.0845 3 379
  132.0581 0.9 113
  133.0656 0.7 88
  133.1022 4.2 531
  135.0789 0.5 63
  139.0251 0.7 88
  141.0695 6 758
  142.0757 4.5 569
  143.0846 2.9 366
  144.0591 0.7 88
  144.0957 0.8 101
  145.065 2.6 328
  145.0997 1.7 214
  146.0727 0.8 101
  147.0777 0.8 101
  147.1151 1 126
  152.062 1.4 177
  153.0709 3.3 417
  154.0758 1.7 214
  155.029 0.6 75
  155.084 4.6 581
  156.0935 1.7 214
  157.0635 1.3 164
  157.1025 1.9 240
  158.0756 1.2 151
  159.0792 1.6 202
  159.1168 0.7 88
  163.0305 0.5 63
  165.0692 4.7 594
  166.0776 2.3 290
  167.0852 4 505
  168.0544 0.5 63
  168.0939 1.5 189
  169.0404 0.4 50
  169.0654 1.7 214
  169.1012 2.4 303
  170.0711 0.9 113
  170.1059 1 126
  171.0817 1.8 227
  171.1148 0.9 113
  172.0872 0.5 63
  173.0969 0.8 101
  177.0477 1.3 164
  178.0776 3 379
  179.0286 0.5 63
  179.0852 6.3 796
  180.0933 2.6 328
  181.0412 0.5 63
  181.0617 1.1 139
  181.1003 4.3 543
  182.1097 1.3 164
  183.0807 1.9 240
  183.1161 2.2 278
  184.0867 1.6 202
  185.095 1.8 227
  189.0457 0.6 75
  189.0675 1.1 139
  190.0741 1.4 177
  191.0272 1.1 139
  191.0611 0.5 63
  191.087 3.3 417
  192.0918 3.2 404
  193.0994 5.2 657
  194.0727 0.9 113
  194.1056 1.3 164
  194.1179 0.4 50
  195.083 2.5 316
  195.1162 3.8 480
  196.0862 0.8 101
  196.1186 0.6 75
  197.0994 0.7 88
  197.1334 0.8 101
  199.1116 0.7 88
  201.0466 0.6 75
  202.0781 2.3 290
  203.0841 3.7 467
  204.0957 2.1 265
  205.0438 0.6 75
  205.103 4.1 518
  206.0662 0.5 63
  206.1055 2 252
  207.081 1.9 240
  207.1167 2.6 328
  208.0875 2.3 290
  208.1242 0.6 75
  209.0944 2.8 354
  209.133 1.6 202
  210.1442 0.6 75
  211.1141 0.4 50
  211.15 0.7 88
  215.0719 0.4 50
  215.0864 1.3 164
  216.0944 1.4 177
  217.1025 3.3 417
  218.1111 1.8 227
  219.0571 1.2 151
  219.0799 1 126
  219.1169 3.1 392
  220.0899 0.6 75
  220.1257 2 252
  221.0946 4.6 581
  221.1346 1.9 240
  222.1065 1.8 227
  222.1512 0.4 50
  223.1125 1.6 202
  229.1018 1.4 177
  230.0877 0.5 63
  230.1115 1.2 151
  231.116 2.7 341
  232.0904 0.7 88
  232.1225 1.4 177
  233.0962 1.3 164
  233.1337 1.7 214
  234.105 1.1 139
  234.1381 0.7 88
  235.1102 2.5 316
  235.1253 0.5 63
  235.1475 2.7 341
  236.1203 1.3 164
  237.1248 1.6 202
  240.08 0.6 75
  241.0749 0.4 50
  243.1144 0.8 101
  245.1346 2.3 290
  246.1394 0.9 113
  247.1166 1.1 139
  247.1445 1 126
  248.1185 2 252
  249.1244 2.3 290
  250.1282 0.8 101
  250.1809 0.4 50
  251.1409 0.7 88
  251.1808 0.5 63
  255.1128 0.5 63
  259.1181 0.5 63
  261.1214 0.5 63
  261.1556 0.8 101
  262.1329 0.8 101
  263.145 6.4 809
  264.145 1 126
  269.1373 0.5 63
  273.1254 0.8 101
  277.1566 1.1 139
  278.1265 0.4 50
  279.1704 1.4 177
  281.1065 0.5 63
  293.1513 0.9 113
  299.1228 0.6 75
//