MassBank Record: MSBNK-BAFG-CSL23111016578
ACCESSION: MSBNK-BAFG-CSL23111016578
RECORD_TITLE: Dienogest Impurity G; 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$NAME: Dienogest Impurity G
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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: splash10-0a4i-0910000000-a480881a7735c89a5cd9
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
67.0534 1.1 16
77.0377 1.7 25
79.0526 3.1 46
81.0686 2.4 35
91.0531 8.2 121
93.0692 2.6 38
95.0852 1.6 23
97.0631 1.8 26
103.0526 1.1 16
105.0688 10.3 153
107.0473 3.4 50
107.0845 1.9 28
108.0796 2.4 35
109.0644 1.1 16
115.0528 2.9 43
116.0612 1.9 28
117.068 1.8 26
119.0846 2.3 34
121.0641 1.7 25
123.0792 4 59
127.0532 1.5 22
128.061 2.1 31
129.0689 2.6 38
130.0655 0.7 10
131.0481 3.2 47
131.0838 8.1 120
132.0804 2.8 41
133.0637 41 609
141.0679 6.2 92
143.0848 0.8 11
144.0561 9.5 141
145.0634 4.1 60
146.0954 4.2 62
147.0793 5.3 78
148.1101 1.1 16
157.0638 34.2 508
158.0717 1 14
159.0794 67.2 999
160.0736 1.3 19
160.111 1.2 17
161.1183 1.2 17
165.0674 0.7 10
169.0739 2 29
171.0783 3.8 56
173.094 2.4 35
174.0902 0.7 10
179.0849 0.8 11
181.0632 1.3 19
182.0743 0.8 11
183.0802 2.2 32
185.0957 1.1 16
191.0882 0.8 11
194.0719 1 14
195.0787 2.6 38
196.0861 1.7 25
197.0943 2.6 38
198.102 1.8 26
207.0807 1.5 22
208.0863 1.1 16
209.0959 3.3 49
210.0997 1 14
211.1096 1.3 19
212.1162 1.2 17
220.0884 0.9 13
221.0937 1.3 19
222.1 0.7 10
223.112 2.4 35
224.1138 0.7 10
227.1411 1 14
233.094 1.2 17
234.0998 0.7 10
235.1078 0.9 13
236.1184 0.8 11
237.1273 2.7 40
241.1205 1.5 22
245.0939 0.7 10
246.1036 1.3 19
247.1107 0.7 10
249.1246 1.7 25
251.1422 6.8 101
252.1501 2.6 38
260.12 1.1 16
264.1384 1.3 19
265.159 1.7 25
267.1386 0.8 11
269.1512 1.9 28
275.1451 1.5 22
292.1688 5.6 83
310.1813 2.4 35
//
system version 2.2.6-SNAPSHOT