ACCESSION: MSBNK-BAFG-CSL2311096273
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004l-9200000000-b82210824c6e38f0af37
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  44.0569 3.4 17
  55.0221 2 10
  58.0704 3.7 19
  65.0435 42.4 223
  66.0502 2.6 13
  76.0337 4.2 22
  77.0426 189.4 999
  78.0491 22.3 117
  79.0571 27.4 144
  81.0362 3.1 16
  84.0823 3.2 16
  89.0407 26.1 137
  90.0479 9.1 47
  91.0567 129.6 683
  93.0713 2.5 13
  94.0424 5.1 26
  102.0472 7 36
  103.0552 32.2 169
  104.0625 2.1 11
  105.0337 10.9 57
  105.0704 2.2 11
  107.0496 22.4 118
  115.0544 9.9 52
  116.0559 2.7 14
  117.0598 3.1 16
  119.0493 13.6 71
  121.0649 5.7 30
  127.0531 2.3 12
  128.0616 3.3 17
  130.0635 2 10
  131.0497 4 21
  133.0281 4.4 23
  135.0442 8.3 43
//