ACCESSION: MSBNK-BAFG-CSL23111016579
RECORD_TITLE: Dienogest Impurity G; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05r3-3900000000-223f832fa261de249cc8
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  39.0222 0.7 46
  41.038 0.8 52
  50.0134 0.5 33
  51.0221 1.3 86
  53.0373 0.8 52
  55.0163 1.2 79
  55.0528 0.7 46
  63.022 0.5 33
  65.0378 2.2 145
  67.0537 1.5 99
  77.0375 11.3 747
  78.0457 0.4 26
  79.0529 8.8 582
  81.0686 1.8 119
  89.0373 0.8 52
  91.053 12.3 813
  92.0607 0.5 33
  93.0686 1.2 79
  94.0411 1 66
  95.0475 0.5 33
  95.085 0.4 26
  97.064 0.6 39
  102.0444 0.5 33
  103.053 5.9 390
  105.0691 11.7 774
  106.0646 0.6 39
  107.0477 4.4 291
  115.0527 15.1 999
  116.0604 6.9 456
  117.0683 1.4 92
  118.0641 0.5 33
  119.0858 0.6 39
  121.0624 0.5 33
  123.0801 0.6 39
  127.0528 4.9 324
  128.0606 9.8 648
  129.0684 3.6 238
  130.0648 2 132
  131.0481 5.8 383
  131.0722 0.4 26
  131.0834 2 132
  132.0574 1.4 92
  132.0779 0.4 26
  133.0629 4.6 304
  139.0544 0.5 33
  141.0689 4.5 297
  142.0735 0.5 33
  144.0554 12.4 820
  145.0623 0.9 59
  145.0725 0.5 33
  146.0955 0.5 33
  147.0813 0.4 26
  152.0603 2.3 152
  153.0673 1.3 86
  155.059 1.7 112
  157.0637 6 396
  158.0692 1 66
  159.0785 1.9 125
  165.0695 3.5 231
  166.0744 0.9 59
  167.0848 1.2 79
  169.0738 0.6 39
  176.0579 0.6 39
  178.0764 1.3 86
  179.085 0.9 59
  181.0624 2.6 172
  182.0715 1 66
  183.0772 0.7 46
  189.0682 0.8 52
  190.0731 0.9 59
  191.082 0.4 26
  194.0737 1.5 99
  195.0777 1 66
  197.0947 0.7 46
  202.0783 0.7 46
  203.0834 0.6 39
  207.0772 1.3 86
  208.0878 0.4 26
  215.0821 0.6 39
  219.0821 0.5 33
  220.0819 1.4 92
  231.0764 0.4 26
//