MassBank Record: MSBNK-BAFG-CSL23111012790
ACCESSION: MSBNK-BAFG-CSL23111012790
RECORD_TITLE: Cyproterone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-00mo-1930000000-899db485797c941b4b0f
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
41.0398 0.4 39
43.0181 4 391
55.0537 0.6 58
59.0499 0.5 48
65.038 0.8 78
67.054 0.5 48
77.0384 4.8 470
79.0544 2.8 274
83.0499 0.5 48
87.0468 0.4 39
91.0539 10 979
93.0708 1.5 146
102.0493 0.4 39
103.0541 1.4 137
104.0609 0.5 48
105.0698 5.3 519
107.0503 1.1 107
107.0854 0.7 68
111.0833 0.4 39
115.0547 6.7 656
116.0622 1.3 127
117.0698 2.2 215
119.0833 0.9 88
125.0132 0.5 48
127.0546 3.3 323
128.0619 8 783
129.0699 4.8 470
130.076 0.8 78
131.0488 1.5 146
131.0852 1 97
133.0638 0.5 48
133.1003 0.7 68
139.0324 0.6 58
139.0539 0.8 78
141.0701 8.5 832
142.0782 3.3 323
143.0864 1.4 137
144.0569 1.1 107
145.0633 1.4 137
151.0535 1.1 107
152.0628 4.1 401
153.07 5.7 558
154.0766 1.7 166
155.0851 2.6 254
156.096 0.4 39
157.0637 1.6 156
158.0751 0.9 88
162.0261 0.5 48
164.0611 0.5 48
165.07 10.2 999
166.0772 3 293
167.0852 3.4 333
168.0916 0.5 48
169.0648 1.3 127
169.1026 1 97
170.0762 0.5 48
171.0786 0.6 58
176.0627 0.7 68
177.0707 1.2 117
178.0788 7.8 763
179.0843 5.8 568
180.0945 1.6 156
181.0647 1.6 156
181.1014 1.4 137
182.0722 0.6 58
182.1035 0.4 39
183.0816 0.8 78
189.0698 3.2 313
190.078 3.6 352
191.0312 0.5 48
191.0861 5.1 499
192.0931 3.1 303
193.064 0.4 39
193.1011 2.6 254
194.0755 1 97
194.1074 0.6 58
195.0794 1.6 156
201.0637 0.7 68
202.0764 4.6 450
203.086 4.8 470
204.0951 2.2 215
205.0411 0.5 48
205.1001 3.1 303
206.1092 1 97
207.0803 1.7 166
207.1177 1.2 117
208.089 1.8 176
209.0948 1 97
215.0854 4.5 440
216.0919 1.1 107
217.1034 2.9 284
218.1088 0.8 78
219.0791 1.1 107
219.1122 1 97
220.0887 0.8 78
221.0965 1.5 146
222.0993 1 97
227.0825 0.8 78
228.0905 0.7 68
229.1019 1.2 117
230.1102 0.6 58
231.0782 0.9 88
231.1174 1.1 107
232.0943 0.5 48
233.1003 1.4 137
233.1386 0.6 58
234.1252 0.5 48
235.1087 0.5 48
240.0894 0.4 39
245.0962 0.4 39
246.1449 0.5 48
248.1206 0.9 88
249.1247 1.1 107
262.0946 0.5 48
//