ACCESSION: MSBNK-BAFG-CSL2311096263
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0uxr-0900000000-f99a832968b01ae04f92
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  58.0702 13.4 30
  77.0419 26.4 60
  79.0575 42.8 98
  84.0828 7 16
  90.0481 5.8 13
  91.0563 26.2 60
  93.0716 4.6 10
  96.0821 6.4 14
  103.0552 47.8 109
  104.0623 11.8 27
  105.0711 113.1 259
  107.0499 29.6 67
  118.0415 26.3 60
  119.0493 22.7 52
  120.0572 24.9 57
  121.0652 41 94
  122.0725 12.6 28
  122.0967 7.4 16
  124.0521 5 11
  131.0492 13.9 31
  132.0571 4.4 10
  133.0651 83.9 192
  134.0729 88.3 202
  135.0448 72.6 166
  135.0782 23.8 54
  136.053 55.2 126
  137.06 10.5 24
  138.0675 11 25
  139.0751 5.4 12
  146.0721 8.4 19
  149.0598 14.2 32
  150.0681 435.1 999
  151.0753 51.9 119
  152.0832 6.4 14
  164.0836 4.6 10
  165.0914 421.2 967
  176.0709 6.6 15
  177.0909 32.2 73
  187.0998 7.5 17
  191.1059 9 20
  202.0858 11.9 27
  203.0946 7.1 16
  217.1098 7 16
  218.1171 18.3 42
  245.1403 4.9 11
  260.1642 18.8 43
  261.1589 8 18
  303.2071 7.4 16
//