MassBank Record: MSBNK-BAFG-CSL23111016515
ACCESSION: MSBNK-BAFG-CSL23111016515
RECORD_TITLE: Dienogest Impurity G; LC-ESI-QTOF; MS2; 70 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 308.1656
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: splash10-06kd-0940000000-c928b3715fbdfc451803
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
143.0493 1.8 561
156.0572 1.1 343
157.0647 0.8 249
159.0801 0.5 156
169.0646 3.2 999
171.0805 2.3 718
193.0649 0.7 218
195.0782 1.9 593
207.0781 0.6 187
209.0954 0.7 218
223.1115 0.5 156
235.0751 0.5 156
249.0906 1 312
251.1078 1.5 468
274.1172 0.9 280
//
system version 2.2.6-SNAPSHOT