ACCESSION: MSBNK-BAFG-CSL2311096275
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004l-8900000000-98070e471aabc98a9ed8
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  42.0449 2 11
  44.0572 2.3 13
  58.0709 7.8 44
  65.0426 16.5 93
  66.0489 2 11
  77.0426 175.4 999
  78.0495 24.9 141
  79.0575 71.9 409
  81.0358 2 11
  84.0835 5.6 31
  89.0407 14.1 80
  90.0483 20.8 118
  91.0566 157 894
  92.0281 2 11
  92.0637 4.6 26
  93.0717 10.1 57
  94.042 5.8 33
  95.0498 5 28
  96.0577 1.8 10
  102.047 11.9 67
  103.0554 71.4 406
  104.0627 15.2 86
  105.0339 5.2 29
  105.0697 15.1 86
  106.0408 2.1 11
  107.0501 84.7 482
  108.0565 2.9 16
  109.0284 2.2 12
  109.0652 3.8 21
  115.0544 8 45
  117.0698 2.8 15
  118.0418 15.2 86
  119.0499 58.9 335
  120.0569 12.9 73
  121.0653 37 210
  122.0358 2.8 15
  122.0733 4.3 24
  123.0441 3.3 18
  127.054 2 11
  128.06 2.5 14
  131.0495 16.9 96
  132.0446 5.1 29
  133.0285 11.6 66
  133.0642 6.6 37
  134.0726 22.1 125
  135.0443 62.5 355
  137.0587 2.6 14
  144.0569 2.3 13
  144.0806 3.2 18
  145.0644 3.2 18
  146.0606 5.8 33
  149.0605 11.7 66
  150.0683 13.2 75
  151.0763 3.1 17
  159.0691 2.1 11
  160.0763 2.7 15
  172.0758 4.3 24
//