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MassBank Record: MSBNK-BAFG-CSL2311096268

Verapamil; LC-ESI-QTOF; MS2; 100 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311096268
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004l-6900000000-c5db8c2e923e3e17c3d8
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  42.0435 1.8 12
  44.0571 2.1 14
  55.0215 1.5 10
  58.0705 8.3 57
  65.0428 11.1 76
  67.0573 2.1 14
  76.0349 1.6 11
  77.0422 144.3 999
  78.0492 18.6 128
  79.0575 77.8 538
  80.0523 1.7 11
  81.0364 1.6 11
  84.0825 6.6 45
  89.0408 10.5 72
  90.048 20.3 140
  91.0564 127.8 884
  92.0283 2.2 15
  92.0632 6.9 47
  93.0711 12.4 85
  94.0431 5.8 40
  95.0509 4.9 33
  102.0467 12.7 87
  103.055 73.1 506
  104.062 18.6 128
  105.0341 2.2 15
  105.07 23.2 160
  106.0419 2.2 15
  107.0498 92.3 638
  108.057 4.5 31
  109.0292 2.2 15
  109.0647 4.7 32
  115.0539 8 55
  116.0624 1.7 11
  117.0702 2 13
  118.0416 20.2 139
  119.0495 60.6 419
  120.0565 17.5 121
  121.0647 52.8 365
  122.0366 3.3 22
  122.0715 5.9 40
  123.0439 4.2 29
  124.052 3.1 21
  128.0577 2.9 20
  129.0714 1.9 13
  131.0486 20.7 143
  132.0438 3 20
  133.0279 9.8 67
  133.064 9.6 66
  134.0727 36.5 252
  135.0441 89.5 619
  135.0782 2.4 16
  136.0513 2.5 17
  137.0597 4.7 32
  138.0666 2.2 15
  144.0587 1.8 12
  144.0802 4.2 29
  145.0637 3.6 24
  146.0611 6.3 43
  146.0732 2.9 20
  149.0594 15.5 107
  150.0671 32.5 224
  151.0746 5.6 38
  159.0718 3.3 22
  160.0747 2.8 19
  161.0599 1.9 13
  165.0902 4.5 31
  172.0751 5.1 35
  174.0911 1.7 11
  176.0704 1.8 12
//

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