ACCESSION: MSBNK-BAFG-CSL23111016571
RECORD_TITLE: Dienogest Impurity G; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00or-7900000000-d4bda8e34453f2b2b0b6
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.0226 2.2 109
  41.0382 1 49
  49.0062 0.5 24
  50.0142 1.8 89
  51.0222 5.7 283
  53.0377 0.8 39
  55.0174 0.6 29
  62.0136 0.7 34
  63.0225 2.1 104
  65.0377 3.7 183
  66.0455 0.8 39
  67.054 0.6 29
  75.0217 0.6 29
  76.0302 0.4 19
  77.0376 16.6 825
  78.0452 1.3 64
  79.053 2.6 129
  89.0374 4.4 218
  91.0529 3.8 188
  94.0399 0.6 29
  102.0454 2.2 109
  103.0536 3.4 168
  105.0436 0.5 24
  105.0684 0.6 29
  107.0469 1.1 54
  113.0358 0.5 24
  115.0528 20.1 999
  116.0595 1.3 64
  126.0457 1.1 54
  127.0541 4 198
  128.0609 4.1 203
  130.0644 0.5 24
  131.0478 1.6 79
  139.0528 1.3 64
  141.0693 1 49
  144.0546 0.4 19
  150.0456 0.8 39
  151.0533 1.4 69
  152.0603 2.9 144
  153.0682 0.8 39
  157.0657 0.5 24
  163.0504 0.7 34
  164.062 1.1 54
  165.0694 2.6 129
  176.0614 1.1 54
  177.0672 0.5 24
  178.0786 1 49
  189.0684 1.1 54
  200.0644 0.6 29
  202.0762 1 49
//