ACCESSION: MSBNK-BAFG-CSL23111016582
RECORD_TITLE: Dienogest Impurity G; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4l-1900000000-135dfb5da1f4c1a600ae
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  41.0382 0.4 22
  51.0217 0.7 39
  53.0388 0.6 33
  55.0171 0.6 33
  55.0535 0.7 39
  65.0385 1.2 67
  67.0532 1.8 101
  77.0377 5.9 331
  79.0536 7.5 420
  81.0687 2.7 151
  91.0532 12.2 684
  92.0603 0.7 39
  93.0554 0.8 44
  93.068 1.7 95
  94.0401 0.5 28
  95.0848 1.2 67
  97.0641 0.8 44
  102.0456 0.4 22
  103.0532 4.8 269
  105.0449 0.5 28
  105.0689 17 954
  106.0652 0.5 28
  107.0476 5.3 297
  107.0816 1.6 89
  108.0802 1 56
  109.0633 0.5 28
  110.0726 0.5 28
  115.0532 10.5 589
  116.0613 5.6 314
  117.0569 0.6 33
  117.0684 2 112
  118.0626 0.5 28
  119.0857 1.8 101
  121.0643 0.9 50
  123.0793 1.5 84
  127.0529 4.3 241
  128.0612 6.8 381
  129.0686 3.7 207
  130.0644 0.9 50
  130.0751 0.5 28
  131.0482 5.8 325
  131.0706 0.8 44
  131.0836 4.8 269
  132.0559 2.4 134
  132.0782 0.7 39
  133.0633 15.3 858
  141.069 8.9 499
  142.076 0.6 33
  143.0816 0.7 39
  144.0561 17.8 999
  145.0637 2.6 145
  145.0997 0.5 28
  146.0958 1.1 61
  147.0804 1.3 72
  151.0537 0.6 33
  152.0606 0.8 44
  153.0696 0.9 50
  154.0703 0.4 22
  155.0599 1.5 84
  155.0823 0.8 44
  157.0634 15.3 858
  158.0718 0.8 44
  159.0792 9.7 544
  160.08 0.4 22
  165.0681 2.3 129
  166.078 0.6 33
  167.0859 1 56
  168.0801 0.4 22
  169.0742 2.5 140
  170.071 1 56
  171.0786 1 56
  176.0617 0.4 22
  177.0696 0.8 44
  178.08 1.1 61
  179.0862 1.3 72
  181.0629 2.3 129
  182.0719 1.3 72
  183.0823 0.9 50
  185.0967 0.5 28
  189.0681 0.8 44
  190.0768 0.9 50
  191.0825 1.5 84
  193.1 0.5 28
  194.0711 1.9 106
  195.0784 2.2 123
  196.088 0.6 33
  197.0946 1.2 67
  202.0757 0.7 39
  203.085 0.9 50
  207.0794 1.3 72
  208.0865 1.6 89
  209.0947 1.8 101
  210.091 0.6 33
  212.0961 0.4 22
  215.0867 0.6 33
  219.125 0.4 22
  221.0964 0.7 39
  222.0975 0.5 28
  223.1097 0.6 33
  231.0792 0.8 44
  237.1194 0.4 22
  245.0954 0.5 28
//