ACCESSION: MSBNK-BAFG-CSL23111016572
RECORD_TITLE: Dienogest Impurity G; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gdi-9800000000-66c8d1b91e88962b82f8
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  39.0219 2.3 164
  41.0377 0.5 35
  49.0063 0.6 42
  50.0144 2 142
  51.0221 6.5 463
  53.0369 0.7 49
  55.0166 0.5 35
  61.0056 0.5 35
  62.0146 0.7 49
  63.0216 2.2 156
  65.0375 3.5 249
  66.0453 0.5 35
  74.0148 0.5 35
  75.0221 1.1 78
  76.0289 0.5 35
  77.0375 10.9 777
  78.0444 1.1 78
  79.0525 1.3 92
  89.037 4.6 328
  91.0529 1.9 135
  94.0406 0.6 42
  102.0449 1.8 128
  103.0525 2.1 149
  105.0439 0.4 28
  107.0498 0.6 42
  114.0439 0.4 28
  115.0525 14 999
  116.0604 0.4 28
  126.0445 1.4 99
  127.0526 1.7 121
  128.0601 2.6 185
  131.0479 0.7 49
  139.0534 1.3 92
  150.0442 1 71
  151.0521 1.6 114
  152.0597 2.3 164
  163.0529 0.9 64
  164.06 1.1 78
  165.0683 1.7 121
  176.0619 0.6 42
  178.0761 0.5 35
  181.0625 0.5 35
  187.0536 0.5 35
  189.0686 1.1 78
  202.0726 0.7 49
//