ACCESSION: MSBNK-BAFG-CSL2311096264
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0udi-1900000000-65b32b5438e562076031
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  58.0704 13.4 38
  77.0421 45 130
  78.0492 6.9 19
  79.0576 64 185
  84.0826 9 26
  90.0483 9.4 27
  91.0564 47.7 138
  92.063 5.1 14
  93.071 7.8 22
  102.0472 3.5 10
  103.0555 70.2 203
  104.0627 18.1 52
  105.0709 96.3 278
  107.0499 52.8 152
  108.0577 5.2 15
  109.0646 4.5 13
  115.0542 3.9 11
  118.0418 36.5 105
  119.0496 40.2 116
  120.0573 28.9 83
  121.0651 61.2 177
  122.0726 13.8 39
  122.0958 4.1 11
  123.0438 4.2 12
  124.0515 4.6 13
  131.0492 20.6 59
  132.0564 4.9 14
  133.065 63.3 183
  134.0728 102.1 295
  135.0444 116.8 338
  135.0771 12.7 36
  136.0515 10.3 29
  137.06 12.3 35
  138.0672 10.7 30
  139.0749 4.2 12
  146.0722 12.1 35
  149.0598 22 63
  150.068 345 999
  151.0755 41.1 119
  152.0832 3.8 11
  160.0838 5.6 16
  164.0827 3.5 10
  165.0914 139.4 403
  172.0746 5.2 15
  174.0917 4.1 11
  176.0716 7.5 21
  177.0908 16.3 47
  187.0986 7.1 20
  191.1066 6.4 18
  202.0863 10.8 31
  203.0927 5.1 14
  214.1227 4.2 12
  218.1177 6.7 19
//