ACCESSION: MSBNK-BAFG-CSL23111016574
RECORD_TITLE: Dienogest Impurity G; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-6900000000-e659ae4dc1ae119cdf90
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  39.0221 1.8 67
  41.0373 0.9 33
  50.0146 1.3 49
  51.0222 5 188
  53.0374 1.1 41
  55.0171 0.8 30
  55.0538 0.4 15
  63.0218 1.5 56
  65.0377 4.1 154
  66.0455 0.9 33
  67.053 0.9 33
  74.0146 0.5 18
  75.0207 0.6 22
  76.0303 0.4 15
  77.0377 19.5 735
  78.045 1.1 41
  79.0536 5.1 192
  81.069 0.5 18
  89.0373 3.2 120
  91.0527 5.9 222
  94.0402 1.1 41
  102.0451 1.4 52
  103.0532 5.8 218
  105.0438 0.6 22
  105.0681 1.7 64
  107.0476 2.3 86
  115.0533 26.5 999
  116.0615 3.6 135
  117.0663 0.5 18
  118.0406 0.4 15
  126.0439 0.9 33
  127.0529 4 150
  128.06 8.8 331
  129.0709 0.6 22
  130.0644 0.6 22
  131.047 2.8 105
  139.0525 1.2 45
  141.0696 1.2 45
  144.0567 1.9 71
  151.0527 1.1 41
  152.06 3.8 143
  153.0683 1.5 56
  154.0623 0.7 26
  155.0593 1 37
  157.0642 0.9 33
  163.0509 0.4 15
  164.0606 0.9 33
  165.0685 3.6 135
  176.0629 0.9 33
  177.0686 1.1 41
  178.0749 1.2 45
  181.0625 1 37
  189.0685 1.2 45
  200.064 0.4 15
  202.0771 1.3 49
  219.0824 0.5 18
//