ACCESSION: MSBNK-BAFG-CSL23111016575
RECORD_TITLE: Dienogest Impurity G; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00or-4900000000-98ee847ec17349ad8fdd
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  39.0225 1.2 43
  41.0382 0.8 28
  43.017 0.5 18
  50.0138 1.1 39
  51.0219 3 108
  53.0376 1.2 43
  55.0175 0.8 28
  55.0536 0.7 25
  63.022 1 36
  65.0374 3.8 137
  66.0454 1 36
  67.0525 1.4 50
  75.023 0.4 14
  77.0374 21.4 774
  78.0463 1.2 43
  79.0529 6.9 249
  81.0702 0.6 21
  89.0371 2.7 97
  91.0526 10.2 369
  93.0564 0.4 14
  94.0402 1.5 54
  102.0453 1.3 47
  103.053 7.3 264
  105.044 0.7 25
  105.0683 4.3 155
  106.0631 0.6 21
  107.0477 3.3 119
  115.0527 27.6 999
  116.06 5.6 202
  117.0593 0.4 14
  118.0384 0.8 28
  126.0449 1 36
  127.0523 4.9 177
  128.0607 11.1 401
  129.0685 1.4 50
  130.0627 1.1 39
  131.0478 4.6 166
  131.0767 0.4 14
  132.0564 1.1 39
  133.0637 0.6 21
  139.0524 0.8 28
  141.0695 1.9 68
  144.0553 5 180
  145.0622 0.4 14
  150.0468 0.8 28
  151.0538 0.9 32
  152.0604 3.3 119
  153.0671 1.4 50
  155.0579 1.9 68
  157.0633 1.9 68
  164.0585 0.4 14
  165.0688 3.7 133
  166.0754 0.9 32
  168.0787 0.6 21
  169.0616 0.5 18
  176.0609 1.3 47
  177.0691 1 36
  178.076 1.3 47
  179.0829 0.4 14
  181.0641 1.9 68
  182.0675 0.5 18
  189.0679 1.9 68
  190.0775 0.4 14
  191.0845 0.4 14
  195.0803 0.6 21
  202.0773 1.4 50
  207.0796 0.4 14
  215.0823 0.5 18
//