MassBank Record: MSBNK-BAFG-CSL23111012795
ACCESSION: MSBNK-BAFG-CSL23111012795
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-0593000000-48f70084e1b66feb052a
PK$NUM_PEAK: 251
PK$PEAK: m/z int. rel.int.
43.0182 2.6 66
67.0534 0.6 15
77.0391 0.7 17
79.0545 1.3 33
81.0696 1.1 28
83.0482 1 25
85.0649 0.4 10
87.0437 1.5 38
91.0536 3.5 89
93.0694 1.9 48
95.0482 0.5 12
95.0855 0.9 23
97.0641 0.6 15
105.0702 4.3 110
107.052 0.5 12
107.085 1.9 48
109.0635 0.9 23
109.1039 0.7 17
111.0815 1.4 35
115.0533 1 25
117.0691 2 51
119.0843 3.1 79
121.0661 1.7 43
121.1019 1.1 28
123.0799 1.4 35
127.0516 0.5 12
128.0602 1.3 33
129.0696 1.9 48
131.0491 0.7 17
131.0858 2.5 64
133.0654 1 25
133.1004 5.3 136
135.0813 0.5 12
137.0944 0.5 12
141.07 2.2 56
142.077 1.9 48
143.0849 3.2 82
144.0916 0.5 12
145.0653 1.8 46
145.0992 2.6 66
146.0754 0.8 20
147.0805 1.1 28
147.1163 3.7 95
149.0967 0.8 20
151.1111 0.7 17
153.0679 0.6 15
154.0792 0.8 20
155.0281 0.9 23
155.0631 0.8 20
155.0857 2.5 64
156.0934 1.1 28
157.0652 0.9 23
157.1003 2.8 71
158.0718 0.7 17
159.0798 2 51
159.1165 1.2 30
163.0262 0.9 23
163.1096 0.6 15
165.0683 1.6 41
166.0781 1 25
167.0255 0.6 15
167.085 2.2 56
168.0916 1.4 35
169.0399 0.4 10
169.059 0.5 12
169.1025 1.5 38
170.0761 0.5 12
171.079 1.6 41
171.1171 1.4 35
173.0924 0.4 10
175.1118 2.8 71
177.0457 1.1 28
177.055 0.5 12
177.1214 0.4 10
178.0741 0.6 15
179.0847 2.9 74
180.0931 1.7 43
181.0411 2.3 59
181.0999 3.2 82
182.1087 1.5 38
183.0801 1.5 38
183.1172 3.6 92
184.0911 1 25
185.0954 3.8 97
187.1113 1.1 28
189.0437 0.7 17
189.0869 0.4 10
189.1266 0.8 20
191.0233 1.4 35
191.0625 1.8 46
191.0861 1.3 33
192.0916 1.1 28
193.0427 1.1 28
193.1017 3.4 87
194.1107 1 25
195.06 0.5 12
195.0764 1.3 33
195.1171 4.6 118
196.0862 0.6 15
196.1287 0.7 17
197.0971 1.2 30
197.1318 1.5 38
198.1061 0.4 10
199.1113 1.1 28
201.0495 0.6 15
201.1273 0.6 15
203.0612 0.9 23
203.0786 1.5 38
204.0821 0.5 12
204.0928 0.8 20
205.0408 2.4 61
205.1007 3.2 82
206.0679 0.4 10
206.1064 1.2 30
207.0608 1 25
207.0806 0.8 20
207.1153 3.8 97
208.0862 0.7 17
208.1213 1 25
209.0946 2 51
209.1309 2.3 59
210.1058 0.6 15
210.1402 0.9 23
211.1095 1.6 41
213.1261 0.5 12
215.0612 0.9 23
215.0854 0.9 23
216.0944 0.8 20
217.0759 1.4 35
217.1021 2.2 56
218.1085 1.5 38
218.1204 0.4 10
219.057 8 205
219.0824 0.5 12
219.1174 3.3 84
220.0865 0.4 10
220.1277 1 25
221.0653 0.4 10
221.0945 2.9 74
221.1316 2.4 61
222.1048 1.3 33
222.149 0.5 12
223.1111 2.6 66
223.1513 1.2 30
224.1154 0.8 20
225.1254 0.9 23
227.1429 0.4 10
229.0967 1.4 35
230.1 0.5 12
231.0575 0.7 17
231.097 0.9 23
231.1175 1.1 28
232.1251 1.5 38
233.0937 1 25
233.1311 3.4 87
234.0978 0.5 12
234.1363 1.1 28
235.1117 3.3 84
235.146 5.8 148
236.1187 2.1 53
237.129 3.1 79
237.1604 1.6 41
238.1331 1 25
239.1416 1.3 33
241.0781 0.6 15
241.1037 0.6 15
243.0991 0.6 15
243.119 0.5 12
244.1202 0.7 17
245.0699 1.7 43
245.0901 0.4 10
245.1299 3.7 95
246.0952 0.5 12
246.1393 1.4 35
247.0864 0.7 17
247.1104 1.4 35
247.1451 1.9 48
248.1208 1.5 38
248.1583 0.7 17
249.1283 2.2 56
249.1661 2.6 66
250.135 1.1 28
250.1634 0.5 12
250.1739 0.7 17
251.1404 4.5 115
251.1769 1.8 46
253.1546 1.7 43
255.0917 0.7 17
257.0757 0.5 12
257.1073 0.8 20
257.1391 0.5 12
259.0879 1.4 35
259.1243 1 25
259.1487 1.1 28
259.159 0.8 20
260.1569 1.2 30
261.1147 0.6 15
261.1293 0.4 10
261.1628 3.3 84
262.1355 1.5 38
262.1736 0.4 10
263.1439 9.4 241
264.1494 1.8 46
265.1209 0.5 12
265.1578 2 51
269.0813 0.4 10
269.1121 0.5 12
270.1531 0.5 12
271.088 0.8 20
271.1267 0.7 17
273.1021 0.9 23
273.125 0.9 23
273.1565 0.5 12
274.1172 0.7 17
275.1303 0.6 15
275.1718 1 25
277.1209 0.4 10
277.157 5.8 148
278.1667 5.4 138
279.1733 13.2 338
281.1141 0.5 12
285.1014 0.9 23
285.1307 0.7 17
285.1592 0.5 12
287.1095 0.6 15
287.1199 0.9 23
287.1454 1.2 30
288.1537 0.8 20
289.1055 0.5 12
289.14 0.5 12
293.1517 7.5 192
293.1937 1 25
297.1382 1 25
297.1855 0.4 10
299.1218 2.2 56
301.1353 1.2 30
303.1735 4.1 105
306.1608 2.4 61
313.1347 5.1 130
314.1401 3.8 97
315.15 3.2 82
321.1311 0.4 10
321.1844 17.1 439
322.184 0.4 10
329.1634 0.9 23
332.1424 0.7 17
339.145 0.7 17
339.1631 0.5 12
339.1922 1.2 30
357.1594 8.7 223
375.1707 38.9 999
//
