ACCESSION: MSBNK-BAFG-CSL2311096269
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-004l-9300000000-30d0670526822c7e2d7c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  42.0424 2.7 12
  44.057 4 18
  58.0708 5.6 26
  65.0433 38.6 182
  66.0503 3 14
  76.0336 3.4 16
  77.0426 210.9 999
  78.0494 28 132
  79.0573 39.8 188
  81.0359 3 14
  84.0832 2.8 13
  89.0405 25.1 118
  90.0481 11.5 54
  91.0567 158.7 751
  92.0276 2.2 10
  93.0714 3.4 16
  94.0425 5.9 27
  102.0467 12.3 58
  103.0553 40.6 192
  104.0628 3.3 15
  105.0339 13.5 63
  105.0696 3.6 17
  107.0495 35.6 168
  115.0541 10.7 50
  117.0597 4 18
  118.0411 3.4 16
  119.0492 21.6 102
  120.0555 3.9 18
  121.0645 11.3 53
  127.0535 2.1 9
  128.0608 3.1 14
  130.0651 2.6 12
  131.0488 6.2 29
  133.0283 4.9 23
  134.0729 3.1 14
  135.0439 14.8 70
//