ACCESSION: MSBNK-BAFG-CSL2311095405
RECORD_TITLE: Donepezil; 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$NAME: Donepezil
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₄H₂₉NO₃
CH$EXACT_MASS: 379.2147
CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
CH$LINK: CAS 120014-06-4
CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-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 7.429 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 380.222
MS$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$SPLASH: splash10-0006-9270000000-0a0e3588cfd1b7af1193
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.0425 13.6 56
  82.0666 4.6 19
  91.0569 239.2 999
  96.082 7.5 31
  105.0699 5.4 22
  120.0808 5.1 21
  151.0756 26.8 111
  172.1119 11.8 49
  177.0914 3 12
  186.1281 3.3 13
  189.0913 12.3 51
  197.096 2.5 10
  201.0924 6.2 25
  203.1059 3.4 14
  205.086 8.7 36
  205.1222 2.8 11
  209.0968 3.1 12
  212.1198 4.8 20
  215.1058 3.4 14
  217.1229 2.8 11
  227.1047 3.1 12
  228.1143 4.7 19
  229.1228 3.5 14
  231.1396 3 12
  233.1182 2.7 11
  241.1229 9.3 38
  243.1383 61.7 257
  245.155 2.9 12
  255.1376 4.6 19
  259.1329 5.1 21
  270.1491 10.4 43
  271.132 3.3 13
  273.1485 20.7 86
  288.1599 42.2 176
//