MassBank Record: MSBNK-BAFG-CSL23111016586
ACCESSION: MSBNK-BAFG-CSL23111016586
RECORD_TITLE: Dienogest Impurity G; 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$NAME: Dienogest Impurity G
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C20H23NO2
CH$EXACT_MASS: 309.1729
CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O
CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3
CH$LINK: CAS
86153-38-0
CH$LINK: INCHIKEY
LPEAVAOTAWKUPC-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 9.956 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1802
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: splash10-0a59-1900000000-63e9e372c73794533cc0
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
43.0175 0.6 14
53.0375 0.5 12
55.0165 0.8 19
55.0544 0.6 14
65.0368 0.6 14
67.0534 2 48
77.0378 2.8 67
79.0531 5.6 134
81.0689 3.6 86
91.0533 10.8 259
92.0608 0.4 9
93.057 0.5 12
93.0684 2.7 64
95.0849 2.1 50
97.0634 2.1 50
103.0534 2.4 57
105.0686 17.9 429
107.0484 4.4 105
107.0847 1.9 45
108.0795 2 48
109.0634 1.6 38
110.0699 0.7 16
115.0528 5.9 141
116.0609 2.2 52
117.0686 2.5 60
118.0636 0.6 14
119.0837 3.6 86
120.0788 0.7 16
121.0646 1.2 28
122.0946 0.5 12
123.0791 3.8 91
127.053 2.8 67
128.0609 3.9 93
129.0682 3.6 86
130.0654 0.7 16
131.048 5.6 134
131.0847 10.8 259
132.0552 1.8 43
132.0785 1.9 45
133.0639 36.9 886
141.0687 12 288
142.0751 0.8 19
143.0837 1.4 33
144.0559 17.8 427
145.0644 3.7 88
145.0995 0.7 16
146.096 2.7 64
147.0794 4.8 115
152.0618 0.8 19
153.0676 0.7 16
155.0593 0.8 19
155.0847 0.8 19
157.0638 32.1 770
158.0719 1.1 26
159.0798 41.6 999
160.0811 0.9 21
160.1126 0.6 14
161.0942 0.4 9
161.1235 0.4 9
165.0694 1.8 43
167.0842 1.3 31
169.0738 3.6 86
170.0724 0.5 12
171.08 2.6 62
173.0954 1.3 31
177.0699 0.7 16
178.0756 0.7 16
179.0834 1.1 26
181.0644 1.8 43
182.0713 1.7 40
183.08 3.1 74
185.0959 1.3 31
189.0707 0.5 12
191.0855 1 24
193.1009 0.7 16
194.0723 2.5 60
195.0797 3.3 79
196.086 1.4 33
197.0946 2.1 50
198.1027 1.5 36
207.0792 1.7 40
208.0873 1.9 45
209.0944 3.6 86
210.1044 1.1 26
211.112 1.7 40
215.0871 0.6 14
219.0787 0.9 21
220.0876 0.8 19
221.0934 1.4 33
222.0981 0.9 21
223.1093 1.3 31
224.1172 0.5 12
231.0782 0.6 14
233.095 0.7 16
234.1049 1.2 28
235.1098 1.1 26
237.1271 2.9 69
241.1219 1 24
245.0967 0.7 16
246.0998 0.5 12
249.1299 0.5 12
251.1439 1.5 36
252.1483 0.7 16
260.1132 0.5 12
264.1404 0.5 12
//
system version 2.2.6-SNAPSHOT