ACCESSION: MSBNK-BAFG-CSL2311094493
RECORD_TITLE: 17alpha-Ethinylestradiol-3-methylether; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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$NAME: 17alpha-Ethinylestradiol-3-methylether
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₆O₂
CH$EXACT_MASS: 310.1933
CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1
CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
CH$LINK: CAS 72-33-3
CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 14.544 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006
MS$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$SPLASH: splash10-00di-2900000000-0c8f8b40b7c7c76c2b14
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  67.0565 0.4 31
  77.0391 0.5 39
  77.054 0.4 31
  79.0569 0.6 47
  91.0554 3 235
  93.0712 0.6 47
  95.0862 0.5 39
  105.0699 1.2 94
  109.0999 0.7 55
  117.0703 0.7 55
  119.087 0.5 39
  121.0644 12.7 999
  121.1 0.4 31
  129.0698 0.6 47
  131.0868 0.7 55
  135.0791 1 78
  147.0822 1.2 94
  161.0938 0.4 31
  171.0796 0.4 31
  199.1089 0.4 31
//