ACCESSION: MSBNK-BAFG-CSL23111016585
RECORD_TITLE: Dienogest Impurity G; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-0910000000-ba0c6d9a289c6f748697
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  67.0535 0.9 12
  77.0376 2 27
  79.0533 3.4 46
  81.069 2.1 28
  91.0536 6.9 94
  93.0691 2.2 30
  95.0839 1.9 26
  97.0638 2.3 31
  103.0534 1 13
  105.0687 10.9 149
  107.0479 3.2 44
  107.0845 2.3 31
  108.0806 2.2 30
  109.0633 1 13
  115.0531 2.1 28
  116.0601 1 13
  117.0683 1.2 16
  119.0849 3.1 42
  120.0794 0.9 12
  121.0643 2 27
  122.097 0.7 9
  123.0797 4 55
  127.0535 1 13
  128.0603 1.4 19
  129.0683 2 27
  130.0698 0.8 11
  131.0487 3 41
  131.0844 7.8 107
  132.0565 0.8 11
  132.0794 2.5 34
  133.0638 41.7 573
  134.0963 0.9 12
  141.0686 5.5 75
  143.083 1.2 16
  144.0566 9.2 126
  145.064 4.5 61
  145.0986 1 13
  146.0954 4.1 56
  147.0798 5.6 77
  148.1101 0.8 11
  155.0591 0.8 11
  157.0641 37 509
  158.0707 1 13
  159.0799 72.6 999
  160.0791 1.7 23
  161.0944 0.9 12
  161.1195 1.2 16
  165.0692 1.1 15
  169.0741 2.9 39
  171.0795 3 41
  173.0949 2.6 35
  174.0921 1.1 15
  175.073 0.9 12
  181.0647 1.4 19
  182.0703 1 13
  183.08 2.5 34
  185.0947 1.5 20
  193.1 1 13
  194.0715 1 13
  195.0796 3.1 42
  196.0881 1.5 20
  197.0942 1.9 26
  198.101 2.5 34
  207.0796 1.4 19
  208.0886 1 13
  209.0967 4.6 63
  210.1031 1.5 20
  211.1102 2.3 31
  212.1145 1.6 22
  221.0943 1 13
  223.1099 2.5 34
  225.1276 0.9 12
  227.1445 0.8 11
  233.0968 1.3 17
  234.1023 1.6 22
  236.1182 1.6 22
  237.1272 3.3 45
  241.1231 1.4 19
  245.0951 1.4 19
  247.1127 0.8 11
  249.1252 1.1 15
  251.142 6.1 83
  252.1516 2.7 37
  260.1181 1.5 20
  264.1364 0.8 11
  265.1593 0.8 11
  269.1499 0.8 11
  275.1456 1.4 19
  292.1695 1.6 22
  310.179 0.9 12
//