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MassBank Record: MSBNK-Athens_Univ-AU226005

Verapamil; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU226005
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2260

CH$NAME: Verapamil
CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H38N2O4
CH$EXACT_MASS: 454.2831577
CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC
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$LINK: CHEBI 9948
CH$LINK: KEGG C07188
CH$LINK: PUBCHEM CID:2520
CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2425
CH$LINK: COMPTOX DTXSID9041152

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 455.2901
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-014i-0900000000-cd09f8a2be876936f662
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0406 C8H6O+ 1 118.0413 -6.24
  119.0479 C8H7O+ 1 119.0491 -10.02
  120.0559 C8H8O+ 1 120.057 -9.23
  122.0706 C8H10O+ 2 122.0726 -16.19
  122.0956 C8H12N+ 2 122.0964 -6.99
  131.0478 C9H7O+ 1 131.0491 -10.4
  136.0493 C3H8N2O4+ 2 136.0479 10.92
  137.0585 C8H9O2+ 1 137.0597 -9.02
  138.0662 C8H10O2+ 2 138.0675 -9.8
  139.0737 C8H11O2+ 2 139.0754 -12.13
  150.0667 C9H10O2+ 1 150.0675 -5.78
  151.0721 C8[13]CH10O2+ 1 151.0714 4.3
  165.0899 C10H13O2+ 2 165.091 -6.47
  166.0932 C9[13]CH13O2+ 1 166.0949 -10.48
  177.0895 C11H13O2+ 1 177.091 -8.3
  191.1056 C12H15O2+ 2 191.1067 -5.32
  217.1084 C13H15NO2+ 1 217.1097 -6.14
  218.1165 C13H16NO2+ 1 218.1176 -4.7
  260.1641 C16H22NO2+ 1 260.1645 -1.7
  303.2066 C18H27N2O2+ 2 303.2067 -0.49
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  118.0406 7312 8
  119.0479 8112 8
  120.0559 8812 9
  122.0706 4976 5
  122.0956 6200 6
  131.0478 7356 8
  136.0493 9276 10
  137.0585 8332 9
  138.0662 7408 8
  139.0737 5600 6
  150.0667 419020 460
  151.0721 69612 76
  165.0899 909132 999
  166.0932 62700 69
  177.0895 34496 38
  191.1056 6964 7
  217.1084 6712 7
  218.1165 25008 27
  260.1641 36544 40
  303.2066 27148 29
//

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