ACCESSION: MSBNK-BAFG-CSL2311096267
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; 50 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$NAME: Verapamil
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₇H₃₈N₂O₄
CH$EXACT_MASS: 454.2832
CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
CH$LINK: CAS 52-53-9
CH$LINK: INCHIKEY SGTNSNPWRIOYBX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 8.542 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$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$SPLASH: splash10-0gb9-0910000000-80efdc44a267a43b1585
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  58.0702 11.7 17
  77.0417 9.8 14
  79.0568 20.1 29
  91.0558 11.7 17
  96.0822 8.6 12
  103.0547 22.8 33
  105.0705 82.4 121
  107.0493 12.4 18
  118.0408 14.5 21
  119.0492 8.4 12
  120.0568 14 20
  121.0647 19.4 28
  122.0962 14.6 21
  133.0648 75.9 111
  134.0723 52.8 77
  135.044 25 36
  135.0793 31.6 46
  137.0592 7.7 11
  138.0665 8.7 12
  139.0749 7.9 11
  149.0586 8.8 12
  150.0675 450.1 661
  151.0749 51.4 75
  165.0907 679.6 999
  177.0904 43.6 64
  191.1063 7.7 11
  202.0854 7.6 11
  217.109 7.9 11
  218.1163 25.2 37
  243.137 12.2 17
  245.1391 10.4 15
  260.164 98.2 144
  261.1591 70.3 103
  303.206 106.5 156
//