ACCESSION: MSBNK-BAFG-CSL23111016573
RECORD_TITLE: Dienogest Impurity G; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00ou-3900000000-a833963c4fa9b9aedccb
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  39.0228 0.7 28
  41.0381 0.9 36
  50.0145 0.7 28
  51.0219 2 81
  53.038 1.1 45
  55.018 1 40
  55.053 0.8 32
  63.0216 0.6 24
  65.0377 3.4 139
  66.0454 0.6 24
  67.0534 1.4 57
  77.0376 15.9 650
  78.0452 0.7 28
  79.0532 8.1 331
  81.0692 1.1 45
  89.0372 1.6 65
  91.0532 11.1 454
  94.0399 1 40
  95.0486 0.7 28
  102.0452 0.6 24
  103.0529 7 286
  105.0459 0.6 24
  105.0685 8.1 331
  107.0477 4 163
  114.0453 0.4 16
  115.0529 24.4 999
  116.0606 6.5 266
  117.0691 0.5 20
  123.0798 0.5 20
  126.0457 1 40
  127.053 4.8 196
  128.0607 11.7 479
  129.0679 2.6 106
  130.0651 1.4 57
  131.0478 5.4 221
  131.0832 0.7 28
  132.0548 1 40
  133.0633 2.1 85
  139.0516 0.8 32
  141.0688 3.3 135
  144.0565 10.2 417
  145.0643 0.6 24
  151.053 1.1 45
  152.0605 2.8 114
  153.0695 1.8 73
  155.0577 1.2 49
  157.0637 3.6 147
  158.0684 0.9 36
  159.0799 0.6 24
  164.0607 0.8 32
  165.0683 4.4 180
  166.0761 1.1 45
  169.0752 0.5 20
  176.0595 1 40
  177.0692 0.8 32
  178.0758 2.2 90
  179.0851 1 40
  181.0619 1.7 69
  182.0672 0.4 16
  189.0684 0.8 32
  190.0775 0.6 24
  191.0838 1 40
  194.0708 0.8 32
  195.0816 0.7 28
  202.0767 1.5 61
  207.0779 1.1 45
  208.0892 0.5 20
  215.0837 0.6 24
  233.0868 0.6 24
//